Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 0
22
| CIF
stringlengths 765
2.95k
| Condition Vector
stringlengths 195
248
|
|---|---|---|---|---|
COD
|
2201074
|
C18H11N5
|
data_[H44C72N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3861]
_cell_length_b [7.5220]
_cell_length_c [15.1090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C18N5]
_chemical_formula_sum '[H44 C72 N20]'
_cell_volume [1487.4185]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0100 0.7465 0.6380 1.0
H H1 4 0.0380 0.7268 0.7920 1.0
H H2 4 0.0787 0.1613 0.1314 1.0
H H3 4 0.1345 0.1138 0.4421 1.0
H H4 4 0.1788 0.5069 0.1222 1.0
H H5 4 0.2180 0.5866 0.2734 1.0
H H6 4 0.2540 0.0049 0.3676 1.0
H H7 4 0.3055 0.0892 0.5521 1.0
H H8 4 0.3846 0.0703 0.2980 1.0
H H9 4 0.3855 0.5769 0.3532 1.0
H H10 4 0.4734 0.1013 0.6311 1.0
C C11 4 0.0213 0.2195 0.2399 1.0
C C12 4 0.0376 0.2068 0.3315 1.0
C C13 4 0.0914 0.1539 0.1942 1.0
C C14 4 0.1244 0.1249 0.3796 1.0
C C15 4 0.1822 0.0759 0.2412 1.0
C C16 4 0.1957 0.0602 0.3349 1.0
C C17 4 0.2459 0.5007 0.1545 1.0
C C18 4 0.2645 0.0171 0.1982 1.0
C C19 4 0.2695 0.5490 0.2449 1.0
C C20 4 0.3165 0.6060 0.5685 1.0
C C21 4 0.3217 0.0562 0.6128 1.0
C C22 4 0.3673 0.0252 0.2395 1.0
C C23 4 0.3694 0.5413 0.2929 1.0
C C24 4 0.4213 0.5997 0.6124 1.0
C C25 4 0.4223 0.0650 0.6603 1.0
C C26 4 0.4460 0.5299 0.6986 1.0
C C27 4 0.4464 0.0199 0.7508 1.0
C C28 4 0.4926 0.6755 0.5662 1.0
N N29 4 0.1491 0.5829 0.5533 1.0
N N30 4 0.1656 0.6484 0.4804 1.0
N N31 4 0.2438 0.5495 0.6113 1.0
N N32 4 0.2736 0.6671 0.4872 1.0
N N33 4 0.4551 0.2377 0.9726 1.0
]
|
[0.22,0.258,0.15,0.221,0.304,0.187,0.295,0.7,0.275,0.133,0.187,0.421,0.199,0.212,0.285,0.499,0.405,0.11,0.312,0.899,1.0,0.933,0.46,0.401,0.377,0.3,0.289,0.259,0.259,0.248,0.23,0.184,0.184,0.167,0.158,0.134,0.13,0.13,0.127,0.125]
|
COD
|
2235885
|
C22H32N4O6
|
data_[H64C44N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5374]
_cell_length_b [6.4759]
_cell_length_c [15.5264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C11N2O3]
_chemical_formula_sum '[H64 C44 N8 O12]'
_cell_volume [1124.5759]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0139 0.6908 0.9580 1.0
H H1 4 0.0269 0.1863 0.8027 1.0
H H2 4 0.0584 0.5111 0.5968 1.0
H H3 4 0.1871 0.0394 0.7592 1.0
H H4 4 0.2242 0.1866 0.6352 1.0
H H5 4 0.2348 0.0550 0.4004 1.0
H H6 4 0.2467 0.0814 0.0262 1.0
H H7 4 0.2985 0.5257 0.6209 1.0
H H8 4 0.3228 0.0945 0.5890 1.0
H H9 4 0.3691 0.1407 0.9302 1.0
H H10 4 0.3817 0.7044 0.4907 1.0
H H11 4 0.3822 0.2010 0.2516 1.0
H H12 4 0.3890 0.0760 0.7403 1.0
H H13 4 0.4219 0.1691 0.4937 1.0
H H14 4 0.4446 0.7419 0.5937 1.0
H H15 4 0.4724 0.2150 0.7117 1.0
C C16 4 0.0066 0.5490 0.3846 1.0
C C17 4 0.0493 0.7392 0.4171 1.0
C C18 4 0.0570 0.0555 0.8253 1.0
C C19 4 0.1445 0.6702 0.8904 1.0
C C20 4 0.1519 0.5330 0.2996 1.0
C C21 4 0.1978 0.7251 0.3308 1.0
C C22 4 0.3006 0.6830 0.8011 1.0
C C23 4 0.3058 0.2076 0.6270 1.0
C C24 4 0.3114 0.0877 0.0815 1.0
C C25 4 0.4339 0.1834 0.9816 1.0
C C26 4 0.4466 0.6567 0.5411 1.0
N N27 4 0.3936 0.1995 0.7149 1.0
N N28 4 0.4275 0.0594 0.0598 1.0
O O29 4 0.1832 0.0168 0.4244 1.0
O O30 4 0.3292 0.0023 0.3238 1.0
O O31 4 0.3548 0.7106 0.2555 1.0
]
|
[0.334,0.304,0.28,0.175,0.33,0.594,0.6,0.335,0.484,0.6,0.465,0.406,0.681,0.71,0.693,0.354,0.924,0.232,0.431,0.355,1.0,0.835,0.811,0.415,0.398,0.246,0.194,0.175,0.167,0.163,0.161,0.151,0.151,0.149,0.147,0.136,0.131,0.127,0.124,0.124]
|
COD
|
2202014
|
C18H15Cl2N3O2
|
data_[H30C36N6Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8040]
_cell_length_b [9.1230]
_cell_length_c [13.5230]
_cell_angle_alpha [74.3130]
_cell_angle_beta [78.4730]
_cell_angle_gamma [74.2650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C18N3(ClO)2]
_chemical_formula_sum '[H30 C36 N6 Cl4 O4]'
_cell_volume [883.8335]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0062 0.0050 0.1810 1.0
H H1 2 0.0731 0.5651 0.0566 1.0
H H2 2 0.0807 0.5568 0.5447 1.0
H H3 2 0.1556 0.3769 0.8122 1.0
H H4 2 0.1906 0.1564 0.7510 1.0
H H5 2 0.2064 0.2413 0.1605 1.0
H H6 2 0.2298 0.9533 0.0465 1.0
H H7 2 0.2540 0.1912 0.2740 1.0
H H8 2 0.2758 0.3156 0.5649 1.0
H H9 2 0.2963 0.0665 0.2070 1.0
H H10 2 0.3332 0.2194 0.9961 1.0
H H11 2 0.3746 0.3851 0.9734 1.0
H H12 2 0.4680 0.7306 0.3625 1.0
H H13 2 0.4773 0.9355 0.4326 1.0
H H14 2 0.4996 0.2581 0.9164 1.0
C C15 2 0.0182 0.9176 0.1550 1.0
C C16 2 0.0586 0.6546 0.0807 1.0
C C17 2 0.0773 0.3108 0.8406 1.0
C C18 2 0.0981 0.1794 0.8037 1.0
C C19 2 0.1527 0.8862 0.0753 1.0
C C20 2 0.1727 0.7546 0.0381 1.0
C C21 2 0.1860 0.5395 0.5728 1.0
C C22 2 0.2258 0.6589 0.6015 1.0
C C23 2 0.2694 0.7128 0.8589 1.0
C C24 2 0.2911 0.1735 0.2053 1.0
C C25 2 0.3018 0.3956 0.5856 1.0
C C26 2 0.3809 0.6374 0.6443 1.0
C C27 2 0.4135 0.7621 0.7834 1.0
C C28 2 0.4269 0.2753 0.9803 1.0
C C29 2 0.4271 0.7667 0.6733 1.0
C C30 2 0.4545 0.3680 0.6281 1.0
C C31 2 0.4712 0.2068 0.1656 1.0
C C32 2 0.4931 0.4882 0.6570 1.0
N N33 2 0.3078 0.7208 0.9543 1.0
N N34 2 0.4616 0.7805 0.9365 1.0
N N35 2 0.4699 0.8712 0.5949 1.0
Cl Cl36 2 0.0781 0.8400 0.5828 1.0
Cl Cl37 2 0.3081 0.5473 0.2934 1.0
O O38 2 0.1362 0.6748 0.8499 1.0
O O39 2 0.4977 0.0009 0.3795 1.0
]
|
[0.281,0.293,0.226,0.38,0.253,0.422,0.154,0.346,0.313,0.339,0.44,0.307,0.264,0.306,0.232,0.231,0.318,0.272,0.637,0.526,1.0,0.596,0.524,0.516,0.489,0.382,0.325,0.31,0.295,0.293,0.251,0.243,0.231,0.222,0.215,0.191,0.183,0.172,0.166,0.163]
|
COD
|
2236923
|
C20H28Mo2N2O14
|
data_[Mo4H56C40N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8600]
_cell_length_b [9.9750]
_cell_length_c [16.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoH14C10NO7]
_chemical_formula_sum '[Mo4 H56 C40 N4 O28]'
_cell_volume [1343.2398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.3192 0.7455 0.9644 1.0
H H1 4 0.0031 0.0141 0.6182 1.0
H H2 4 0.0928 0.1152 0.7764 1.0
H H3 4 0.1213 0.6055 0.1747 1.0
H H4 4 0.1307 0.5285 0.0941 1.0
H H5 4 0.1735 0.5281 0.7021 1.0
H H6 4 0.1887 0.5427 0.5659 1.0
H H7 4 0.1907 0.1795 0.2728 1.0
H H8 4 0.2100 0.5067 0.3281 1.0
H H9 4 0.2295 0.1492 0.0022 1.0
H H10 4 0.2466 0.1433 0.5712 1.0
H H11 4 0.2775 0.1401 0.8533 1.0
H H12 4 0.4100 0.5635 0.2935 1.0
H H13 4 0.4221 0.0151 0.7144 1.0
H H14 4 0.4776 0.0834 0.8147 1.0
C C15 4 0.1106 0.5196 0.1452 1.0
C C16 4 0.1873 0.0493 0.1756 1.0
C C17 4 0.1974 0.0402 0.0945 1.0
C C18 4 0.1975 0.1735 0.2182 1.0
C C19 4 0.2002 0.0818 0.8022 1.0
C C20 4 0.2180 0.2120 0.6775 1.0
C C21 4 0.2207 0.1554 0.0560 1.0
C C22 4 0.2310 0.2203 0.5972 1.0
C C23 4 0.4007 0.0231 0.7651 1.0
C C24 4 0.4238 0.0445 0.4748 1.0
N N25 4 0.2316 0.0767 0.7218 1.0
O O26 4 0.1396 0.7460 0.3299 1.0
O O27 4 0.1701 0.7184 0.0040 1.0
O O28 4 0.2911 0.5104 0.9387 1.0
O O29 4 0.2930 0.7294 0.8372 1.0
O O30 4 0.3368 0.6812 0.0827 1.0
O O31 4 0.3790 0.5945 0.4946 1.0
O O32 4 0.4467 0.1703 0.4747 1.0
]
|
[0.75,0.556,0.711,0.809,0.52,0.516,0.796,0.51,0.739,0.575,0.655,0.631,0.605,0.669,0.971,0.639,0.58,0.728,0.722,0.628,1.0,0.97,0.959,0.937,0.932,0.887,0.887,0.836,0.833,0.832,0.823,0.791,0.757,0.757,0.752,0.751,0.746,0.741,0.733,0.725]
|
COD
|
2227382
|
C15H13NO4
|
data_[H52C60N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.4369]
_cell_length_b [8.5619]
_cell_length_c [12.6653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C15NO4]
_chemical_formula_sum '[H52 C60 N4 O16]'
_cell_volume [1286.4814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0273 0.1724 0.6537 1.0
H H1 4 0.0329 0.1255 0.9187 1.0
H H2 4 0.1350 0.7470 0.2002 1.0
H H3 4 0.1570 0.5209 0.4033 1.0
H H4 4 0.1627 0.2105 0.1423 1.0
H H5 4 0.2728 0.1015 0.4824 1.0
H H6 4 0.2793 0.5872 0.2178 1.0
H H7 4 0.3056 0.6665 0.4154 1.0
H H8 4 0.3447 0.1116 0.2449 1.0
H H9 4 0.4284 0.1757 0.4794 1.0
H H10 4 0.4424 0.6485 0.9750 1.0
H H11 4 0.4836 0.7032 0.4340 1.0
H H12 4 0.4934 0.5315 0.7562 1.0
C C13 4 0.0340 0.6538 0.9208 1.0
C C14 4 0.0393 0.7244 0.0214 1.0
C C15 4 0.1132 0.0260 0.3224 1.0
C C16 4 0.1199 0.5553 0.9306 1.0
C C17 4 0.1316 0.6991 0.1327 1.0
C C18 4 0.1468 0.1574 0.0720 1.0
C C19 4 0.2132 0.5309 0.0432 1.0
C C20 4 0.2175 0.6035 0.1431 1.0
C C21 4 0.2244 0.5231 0.4743 1.0
C C22 4 0.2344 0.0614 0.0731 1.0
C C23 4 0.3134 0.6093 0.4812 1.0
C C24 4 0.3368 0.0561 0.1783 1.0
C C25 4 0.4147 0.6115 0.5860 1.0
C C26 4 0.4258 0.5289 0.6853 1.0
C C27 4 0.4993 0.2259 0.5010 1.0
N N28 4 0.0478 0.1772 0.9827 1.0
O O29 4 0.0331 0.5028 0.7225 1.0
O O30 4 0.1905 0.1239 0.3404 1.0
O O31 4 0.2987 0.0626 0.5568 1.0
O O32 4 0.4926 0.1897 0.9008 1.0
]
|
[0.44,0.291,0.186,0.489,0.379,0.597,0.176,0.729,0.72,0.515,0.202,0.416,0.285,0.419,0.324,0.927,0.202,0.941,0.469,0.453,1.0,0.898,0.795,0.698,0.68,0.632,0.462,0.456,0.406,0.392,0.367,0.329,0.328,0.312,0.306,0.292,0.289,0.279,0.276,0.244]
|
COD
|
2200976
|
C7H23Cl4CoN8OZn
|
data_[Zn4Co4H92C28N32Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1190]
_cell_length_b [21.3730]
_cell_length_c [12.1488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCoH23C7N8Cl4O]
_chemical_formula_sum '[Zn4 Co4 H92 C28 N32 Cl16 O4]'
_cell_volume [1760.8661]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.4717 0.5976 0.3205 1.0
Co Co1 4 0.4392 0.6287 0.7853 1.0
H H2 4 0.0120 0.7313 0.6803 1.0
H H3 4 0.0262 0.1341 0.7284 1.0
H H4 4 0.0367 0.0696 0.3499 1.0
H H5 4 0.0372 0.6365 0.4873 1.0
H H6 4 0.0489 0.1285 0.8679 1.0
H H7 4 0.1020 0.7405 0.5273 1.0
H H8 4 0.1342 0.0702 0.5743 1.0
H H9 4 0.1426 0.1669 0.4633 1.0
H H10 4 0.1632 0.6528 0.4254 1.0
H H11 4 0.1644 0.0033 0.5283 1.0
H H12 4 0.1728 0.5571 0.7383 1.0
H H13 4 0.1744 0.7180 0.8328 1.0
H H14 4 0.1793 0.1620 0.3469 1.0
H H15 4 0.2519 0.5850 0.8705 1.0
H H16 4 0.2669 0.5660 0.5853 1.0
H H17 4 0.2752 0.0549 0.3182 1.0
H H18 4 0.3264 0.7318 0.5709 1.0
H H19 4 0.3626 0.7390 0.7617 1.0
H H20 4 0.4189 0.6036 0.5827 1.0
H H21 4 0.4342 0.0291 0.7261 1.0
H H22 4 0.4520 0.2013 0.5332 1.0
H H23 4 0.4888 0.0240 0.6287 1.0
H H24 4 0.4969 0.6415 0.0026 1.0
C C25 4 0.0447 0.6382 0.7267 1.0
C C26 4 0.1212 0.7032 0.7420 1.0
C C27 4 0.1680 0.6503 0.5085 1.0
C C28 4 0.1776 0.0763 0.4229 1.0
C C29 4 0.2114 0.0472 0.5466 1.0
C C30 4 0.2183 0.7126 0.5743 1.0
C C31 4 0.2204 0.1453 0.4344 1.0
N N32 4 0.2127 0.5939 0.7853 1.0
N N33 4 0.2517 0.2361 0.2241 1.0
N N34 4 0.2808 0.7055 0.7147 1.0
N N35 4 0.3011 0.2133 0.7207 1.0
N N36 4 0.3216 0.6052 0.5997 1.0
N N37 4 0.3385 0.1600 0.7176 1.0
N N38 4 0.4222 0.0484 0.6544 1.0
N N39 4 0.4349 0.1586 0.5305 1.0
Cl Cl40 4 0.2344 0.0496 0.1156 1.0
Cl Cl41 4 0.2905 0.5240 0.3414 1.0
Cl Cl42 4 0.2999 0.6259 0.1014 1.0
Cl Cl43 4 0.4650 0.1839 0.0530 1.0
O O44 4 0.3002 0.0430 0.3918 1.0
]
|
[0.131,0.393,0.239,0.441,0.373,0.362,0.537,0.498,0.501,0.347,0.884,0.638,0.337,0.131,0.592,0.838,0.446,0.396,0.852,0.398,1.0,0.528,0.52,0.506,0.506,0.505,0.489,0.418,0.395,0.386,0.38,0.374,0.367,0.36,0.359,0.341,0.34,0.33,0.311,0.303]
|
COD
|
2223647
|
C24H30N4O4S2
|
data_[H60C48S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4372]
_cell_length_b [7.9165]
_cell_length_c [16.6061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C12S(NO)2]
_chemical_formula_sum '[H60 C48 S4 N8 O8]'
_cell_volume [1288.5551]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0325 0.1020 0.8308 1.0
H H1 4 0.0656 0.6270 0.0090 1.0
H H2 4 0.0803 0.5196 0.1754 1.0
H H3 4 0.1090 0.1260 0.2535 1.0
H H4 4 0.1888 0.0646 0.6689 1.0
H H5 4 0.1898 0.1033 0.7619 1.0
H H6 4 0.2495 0.1832 0.4849 1.0
H H7 4 0.2554 0.7052 0.9163 1.0
H H8 4 0.3580 0.5175 0.4257 1.0
H H9 4 0.3616 0.6092 0.9118 1.0
H H10 4 0.4222 0.2222 0.6924 1.0
H H11 4 0.4351 0.6735 0.5728 1.0
H H12 4 0.4541 0.1450 0.2679 1.0
H H13 4 0.4598 0.2330 0.4341 1.0
H H14 4 0.4649 0.6094 0.4204 1.0
C C15 4 0.0376 0.2283 0.6323 1.0
C C16 4 0.0399 0.0074 0.8672 1.0
C C17 4 0.0446 0.1297 0.1827 1.0
C C18 4 0.0586 0.7220 0.9732 1.0
C C19 4 0.1328 0.0807 0.6899 1.0
C C20 4 0.1361 0.0017 0.9727 1.0
C C21 4 0.1439 0.6411 0.5243 1.0
C C22 4 0.3073 0.0837 0.1303 1.0
C C23 4 0.3397 0.5053 0.0121 1.0
C C24 4 0.3444 0.6517 0.9578 1.0
C C25 4 0.4483 0.5675 0.4667 1.0
C C26 4 0.4505 0.7153 0.5258 1.0
S S27 4 0.2730 0.6155 0.6554 1.0
N N28 4 0.2302 0.1282 0.0342 1.0
N N29 4 0.4062 0.1802 0.2057 1.0
O O30 4 0.2475 0.1058 0.4512 1.0
O O31 4 0.4152 0.0109 0.6045 1.0
]
|
[0.458,0.421,0.15,0.195,0.328,0.601,0.506,0.396,0.293,0.489,0.943,0.46,0.172,0.412,0.997,0.69,0.357,0.328,0.195,0.441,1.0,0.498,0.418,0.352,0.315,0.27,0.264,0.246,0.215,0.196,0.181,0.175,0.156,0.145,0.134,0.117,0.117,0.115,0.114,0.112]
|
COD
|
2214625
|
C22H16N2OS
|
data_[H64C88S4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.1630]
_cell_length_b [9.4330]
_cell_length_c [17.9568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C22SN2O]
_chemical_formula_sum '[H64 C88 S4 N8 O4]'
_cell_volume [1780.6409]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0586 0.1392 0.7830 1.0
H H1 4 0.1144 0.7443 0.8837 1.0
H H2 4 0.1285 0.5140 0.0334 1.0
H H3 4 0.1573 0.0830 0.3958 1.0
H H4 4 0.1894 0.0920 0.7403 1.0
H H5 4 0.2506 0.7020 0.8447 1.0
H H6 4 0.2673 0.0608 0.0477 1.0
H H7 4 0.2894 0.6246 0.2753 1.0
H H8 4 0.3131 0.7102 0.5615 1.0
H H9 4 0.3301 0.0984 0.6588 1.0
H H10 4 0.3503 0.0968 0.2653 1.0
H H11 4 0.3560 0.0652 0.4294 1.0
H H12 4 0.4513 0.5985 0.7613 1.0
H H13 4 0.4664 0.0828 0.0817 1.0
H H14 4 0.4673 0.2103 0.8539 1.0
H H15 4 0.4897 0.7318 0.9767 1.0
C C16 4 0.0162 0.0284 0.1377 1.0
C C17 4 0.0196 0.6074 0.6009 1.0
C C18 4 0.0614 0.2207 0.9416 1.0
C C19 4 0.0741 0.5524 0.3388 1.0
C C20 4 0.0968 0.0507 0.7954 1.0
C C21 4 0.0992 0.6925 0.0640 1.0
C C22 4 0.1306 0.6847 0.3562 1.0
C C23 4 0.1759 0.0230 0.7704 1.0
C C24 4 0.1912 0.2350 0.9667 1.0
C C25 4 0.2115 0.7100 0.3322 1.0
C C26 4 0.2189 0.1514 0.4326 1.0
C C27 4 0.2342 0.6068 0.2903 1.0
C C28 4 0.2845 0.1361 0.0234 1.0
C C29 4 0.3001 0.5973 0.1037 1.0
C C30 4 0.3379 0.1402 0.4533 1.0
C C31 4 0.3602 0.7122 0.0983 1.0
C C32 4 0.3703 0.0198 0.6560 1.0
C C33 4 0.4038 0.1497 0.0439 1.0
C C34 4 0.4301 0.2400 0.5092 1.0
C C35 4 0.4384 0.0965 0.2989 1.0
C C36 4 0.4919 0.7113 0.1485 1.0
C C37 4 0.4987 0.5194 0.7959 1.0
S S38 4 0.1583 0.6414 0.6116 1.0
N N39 4 0.0168 0.1666 0.4627 1.0
N N40 4 0.1661 0.5941 0.0553 1.0
O O41 4 0.0910 0.1221 0.1528 1.0
]
|
[0.254,0.316,0.313,0.298,0.221,0.362,0.348,0.323,0.197,0.362,0.669,0.167,0.652,0.197,0.729,0.499,0.559,0.311,0.382,0.779,1.0,0.818,0.659,0.483,0.467,0.432,0.337,0.335,0.332,0.291,0.288,0.287,0.28,0.279,0.255,0.239,0.213,0.207,0.194,0.182]
|
COD
|
2226443
|
C18H19NO4
|
data_[H152C144N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.0036]
_cell_length_b [7.3179]
_cell_length_c [23.6720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H19C18NO4]
_chemical_formula_sum '[H152 C144 N8 O32]'
_cell_volume [3268.8099]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0179 0.1539 0.5495 1.0
H H1 8 0.0187 0.1356 0.6156 1.0
H H2 8 0.0469 0.3973 0.6914 1.0
H H3 8 0.0511 0.0962 0.9248 1.0
H H4 8 0.0566 0.1943 0.1228 1.0
H H5 8 0.0741 0.2166 0.0159 1.0
H H6 8 0.0895 0.2739 0.3265 1.0
H H7 8 0.0951 0.4738 0.3504 1.0
H H8 8 0.1071 0.4838 0.2241 1.0
H H9 8 0.1187 0.0823 0.8411 1.0
H H10 8 0.1240 0.0500 0.2052 1.0
H H11 8 0.1264 0.3580 0.6841 1.0
H H12 8 0.1565 0.3342 0.3673 1.0
H H13 8 0.1773 0.3391 0.5824 1.0
H H14 8 0.1786 0.0400 0.5696 1.0
H H15 8 0.2109 0.0777 0.0237 1.0
H H16 8 0.2187 0.0235 0.9035 1.0
H H17 8 0.2260 0.4179 0.7479 1.0
H H18 8 0.2437 0.1134 0.5415 1.0
C C19 8 0.0093 0.1706 0.9192 1.0
C C20 8 0.0694 0.4309 0.9618 1.0
C C21 8 0.0885 0.3370 0.0121 1.0
C C22 8 0.0921 0.3894 0.4556 1.0
C C23 8 0.0945 0.3959 0.7103 1.0
C C24 8 0.1045 0.2128 0.1346 1.0
C C25 8 0.1061 0.3480 0.3588 1.0
C C26 8 0.1291 0.4242 0.0567 1.0
C C27 8 0.1333 0.3050 0.5009 1.0
C C28 8 0.1418 0.1321 0.1804 1.0
C C29 8 0.1510 0.3970 0.5519 1.0
C C30 8 0.1614 0.1368 0.8353 1.0
C C31 8 0.1636 0.2540 0.7887 1.0
C C32 8 0.2005 0.0443 0.5351 1.0
C C33 8 0.2130 0.1956 0.1837 1.0
C C34 8 0.2161 0.3169 0.1379 1.0
C C35 8 0.2207 0.1005 0.8724 1.0
C C36 8 0.2251 0.3393 0.7786 1.0
N N37 8 0.1485 0.3266 0.1083 1.0
O O38 8 0.0290 0.3581 0.9159 1.0
O O39 8 0.0725 0.2917 0.4066 1.0
O O40 8 0.0987 0.2732 0.7563 1.0
O O41 8 0.1536 0.1293 0.4914 1.0
]
|
[0.195,0.616,0.736,0.597,0.431,0.209,0.322,0.257,0.599,0.485,0.818,0.396,0.836,0.73,0.207,0.084,0.958,0.745,0.644,0.26,1.0,0.776,0.67,0.654,0.431,0.407,0.366,0.276,0.256,0.251,0.246,0.245,0.201,0.18,0.177,0.164,0.164,0.158,0.156,0.152]
|
COD
|
2014205
|
C18H15BrN2O5
|
data_[H60C72Br4N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9280]
_cell_length_b [19.9509]
_cell_length_c [9.5841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C18BrN2O5]
_chemical_formula_sum '[H60 C72 Br4 N8 O20]'
_cell_volume [1806.7108]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0131 0.1389 0.0812 1.0
H H1 4 0.0333 0.5652 0.4004 1.0
H H2 4 0.0643 0.5627 0.0137 1.0
H H3 4 0.0979 0.0516 0.7134 1.0
H H4 4 0.1152 0.2100 0.3103 1.0
H H5 4 0.1242 0.0872 0.1728 1.0
H H6 4 0.1835 0.1080 0.4263 1.0
H H7 4 0.1932 0.6102 0.6007 1.0
H H8 4 0.2333 0.1934 0.9084 1.0
H H9 4 0.3048 0.0229 0.5224 1.0
H H10 4 0.3169 0.0565 0.0655 1.0
H H11 4 0.3539 0.6213 0.8315 1.0
H H12 4 0.4064 0.1970 0.1294 1.0
H H13 4 0.4195 0.6255 0.0848 1.0
H H14 4 0.4689 0.2033 0.7506 1.0
C C15 4 0.0067 0.0661 0.7047 1.0
C C16 4 0.0304 0.5813 0.6707 1.0
C C17 4 0.0421 0.0928 0.0889 1.0
C C18 4 0.0909 0.5724 0.9309 1.0
C C19 4 0.1663 0.6011 0.6836 1.0
C C20 4 0.1887 0.2083 0.3981 1.0
C C21 4 0.2280 0.5928 0.9478 1.0
C C22 4 0.2284 0.1473 0.4682 1.0
C C23 4 0.2575 0.2340 0.9576 1.0
C C24 4 0.2624 0.6071 0.8226 1.0
C C25 4 0.2802 0.6393 0.2005 1.0
C C26 4 0.3348 0.1453 0.6004 1.0
C C27 4 0.3374 0.6016 0.0965 1.0
C C28 4 0.3609 0.2362 0.0882 1.0
C C29 4 0.3805 0.0829 0.6863 1.0
C C30 4 0.3885 0.5383 0.1914 1.0
C C31 4 0.3989 0.2040 0.6602 1.0
C C32 4 0.4499 0.0421 0.2369 1.0
Br Br33 4 0.2203 0.7284 0.1703 1.0
N N34 4 0.2661 0.6082 0.3096 1.0
N N35 4 0.3490 0.0233 0.6148 1.0
O O36 4 0.0749 0.0737 0.9601 1.0
O O37 4 0.3179 0.5421 0.3046 1.0
O O38 4 0.3751 0.0370 0.3163 1.0
O O39 4 0.4036 0.0553 0.0931 1.0
O O40 4 0.4433 0.0850 0.8180 1.0
]
|
[0.68,0.671,0.899,0.716,0.797,0.968,0.709,0.857,0.635,0.939,0.979,0.914,0.685,0.675,0.862,0.783,0.623,0.932,0.604,0.897,1.0,0.976,0.961,0.96,0.949,0.946,0.933,0.929,0.927,0.908,0.907,0.905,0.905,0.904,0.9,0.9,0.898,0.892,0.89,0.89]
|
COD
|
2228939
|
C16H14F12N2P2
|
data_[P4H28C32N4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7654]
_cell_length_b [10.6530]
_cell_length_c [14.9217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH7C8NF6]
_chemical_formula_sum '[P4 H28 C32 N4 F24]'
_cell_volume [967.1915]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0621 0.1228 0.3252 1.0
H H1 4 0.1541 0.5765 0.6068 1.0
H H2 4 0.2003 0.7472 0.5275 1.0
H H3 4 0.2375 0.1495 0.1545 1.0
H H4 4 0.2795 0.0774 0.6187 1.0
H H5 4 0.3459 0.1526 0.7180 1.0
H H6 4 0.3715 0.6560 0.9250 1.0
H H7 4 0.4744 0.5810 0.8016 1.0
C C8 4 0.2432 0.5710 0.5740 1.0
C C9 4 0.2704 0.6724 0.5268 1.0
C C10 4 0.3261 0.1518 0.1213 1.0
C C11 4 0.3493 0.0449 0.0743 1.0
C C12 4 0.3916 0.1282 0.6680 1.0
C C13 4 0.4069 0.6661 0.4751 1.0
C C14 4 0.4403 0.7319 0.9261 1.0
C C15 4 0.4862 0.0533 0.0249 1.0
N N16 4 0.4284 0.2419 0.6200 1.0
F F17 4 0.0172 0.2221 0.2404 1.0
F F18 4 0.0308 0.0187 0.2456 1.0
F F19 4 0.0985 0.2288 0.4039 1.0
F F20 4 0.1069 0.0183 0.4057 1.0
F F21 4 0.1919 0.6207 0.2022 1.0
F F22 4 0.3166 0.1250 0.3522 1.0
]
|
[0.279,0.293,0.236,0.263,0.239,0.164,0.199,0.225,0.602,0.449,0.594,0.188,0.228,0.408,0.548,0.341,0.283,0.638,0.651,0.357,1.0,0.929,0.92,0.915,0.886,0.82,0.787,0.68,0.583,0.523,0.433,0.382,0.35,0.31,0.258,0.245,0.238,0.232,0.218,0.213]
|
COD
|
2225040
|
C19H16CoN6O6
|
data_[Co4H64C76N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5476]
_cell_length_b [14.8058]
_cell_length_c [17.0106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8815]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH16C19(NO)6]
_chemical_formula_sum '[Co4 H64 C76 N24 O24]'
_cell_volume [2070.5889]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.3070 0.1720 0.3406 1.0
H H1 4 0.0221 0.5105 0.6061 1.0
H H2 4 0.0926 0.6029 0.0756 1.0
H H3 4 0.1213 0.6710 0.4973 1.0
H H4 4 0.1267 0.1587 0.7258 1.0
H H5 4 0.1302 0.7126 0.9077 1.0
H H6 4 0.1395 0.6466 0.6550 1.0
H H7 4 0.1611 0.6331 0.2243 1.0
H H8 4 0.1769 0.1195 0.1214 1.0
H H9 4 0.1838 0.1115 0.5961 1.0
H H10 4 0.2806 0.5450 0.5023 1.0
H H11 4 0.3014 0.7236 0.8234 1.0
H H12 4 0.3518 0.6070 0.0377 1.0
H H13 4 0.3972 0.2148 0.5758 1.0
H H14 4 0.4143 0.6533 0.7190 1.0
H H15 4 0.4300 0.0235 0.7606 1.0
H H16 4 0.4531 0.5341 0.4192 1.0
C C17 4 0.1326 0.5131 0.6326 1.0
C C18 4 0.1897 0.6668 0.4633 1.0
C C19 4 0.1949 0.7364 0.4098 1.0
C C20 4 0.1953 0.6140 0.1104 1.0
C C21 4 0.2024 0.5945 0.6616 1.0
C C22 4 0.2026 0.1856 0.7032 1.0
C C23 4 0.2249 0.0650 0.1423 1.0
C C24 4 0.2335 0.1584 0.6303 1.0
C C25 4 0.2338 0.6313 0.1925 1.0
C C26 4 0.2851 0.5916 0.4664 1.0
C C27 4 0.2972 0.7297 0.3593 1.0
C C28 4 0.3411 0.6164 0.0900 1.0
C C29 4 0.3520 0.2151 0.6197 1.0
C C30 4 0.3662 0.5981 0.7005 1.0
C C31 4 0.3879 0.5849 0.4163 1.0
C C32 4 0.3892 0.0619 0.1834 1.0
C C33 4 0.3939 0.6531 0.3621 1.0
C C34 4 0.4598 0.5205 0.7122 1.0
C C35 4 0.4963 0.1462 0.1954 1.0
N N36 4 0.1852 0.0309 0.3855 1.0
N N37 4 0.2237 0.2015 0.9218 1.0
N N38 4 0.2965 0.2446 0.2361 1.0
N N39 4 0.3920 0.2283 0.1846 1.0
N N40 4 0.3958 0.6451 0.2190 1.0
N N41 4 0.4645 0.6342 0.1557 1.0
O O42 4 0.1176 0.2399 0.8649 1.0
O O43 4 0.1197 0.5378 0.9002 1.0
O O44 4 0.1402 0.0687 0.3150 1.0
O O45 4 0.1915 0.1416 0.9636 1.0
O O46 4 0.2983 0.0702 0.4373 1.0
O O47 4 0.3684 0.2314 0.9330 1.0
]
|
[0.24,0.241,0.192,0.238,0.27,0.146,0.483,0.199,0.541,0.363,0.328,0.301,0.57,0.137,0.275,0.554,0.552,0.249,0.374,0.491,1.0,0.732,0.507,0.457,0.444,0.441,0.434,0.392,0.363,0.358,0.325,0.268,0.266,0.253,0.247,0.24,0.238,0.235,0.226,0.226]
|
COD
|
2211196
|
C19H17N3O5S
|
data_[H68C76S4N12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.6960]
_cell_length_b [14.7290]
_cell_length_c [16.0610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H17C19SN3O5]
_chemical_formula_sum '[H68 C76 S4 N12 O20]'
_cell_volume [1820.5848]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0071 0.3781 0.1254 1.0
H H1 4 0.0147 0.6790 0.9544 1.0
H H2 4 0.0338 0.8387 0.7435 1.0
H H3 4 0.0654 0.5501 0.8745 1.0
H H4 4 0.0679 0.2208 0.9791 1.0
H H5 4 0.0877 0.2729 0.5563 1.0
H H6 4 0.0982 0.4267 0.6130 1.0
H H7 4 0.1084 0.0673 0.2021 1.0
H H8 4 0.1133 0.5567 0.2025 1.0
H H9 4 0.1165 0.5027 0.7399 1.0
H H10 4 0.1386 0.2212 0.3054 1.0
H H11 4 0.1451 0.3182 0.8718 1.0
H H12 4 0.1745 0.5745 0.0199 1.0
H H13 4 0.1789 0.1890 0.5105 1.0
H H14 4 0.1957 0.6421 0.5226 1.0
H H15 4 0.2041 0.8640 0.2582 1.0
H H16 4 0.2205 0.0397 0.0577 1.0
C C17 4 0.0005 0.5428 0.3142 1.0
C C18 4 0.0092 0.7282 0.5666 1.0
C C19 4 0.0194 0.3066 0.2299 1.0
C C20 4 0.0253 0.5128 0.3970 1.0
C C21 4 0.0377 0.2865 0.8686 1.0
C C22 4 0.0663 0.7994 0.6993 1.0
C C23 4 0.0813 0.4495 0.5582 1.0
C C24 4 0.0814 0.9850 0.9644 1.0
C C25 4 0.0994 0.2066 0.5553 1.0
C C26 4 0.1099 0.0159 0.0430 1.0
C C27 4 0.1319 0.5367 0.2580 1.0
C C28 4 0.1635 0.6814 0.5669 1.0
C C29 4 0.1764 0.5270 0.8598 1.0
C C30 4 0.1786 0.7917 0.1560 1.0
C C31 4 0.1900 0.4777 0.4208 1.0
C C32 4 0.2063 0.4985 0.7803 1.0
C C33 4 0.2149 0.4474 0.5030 1.0
C C34 4 0.2218 0.7519 0.7002 1.0
C C35 4 0.2307 0.3052 0.1356 1.0
S S36 4 0.2468 0.9851 0.8876 1.0
N N37 4 0.0680 0.3401 0.1561 1.0
N N38 4 0.1318 0.8269 0.2328 1.0
N N39 4 0.1421 0.2512 0.2581 1.0
O O40 4 0.0923 0.7384 0.1176 1.0
O O41 4 0.0993 0.9775 0.4270 1.0
O O42 4 0.1678 0.1756 0.6343 1.0
O O43 4 0.1825 0.0421 0.8199 1.0
O O44 4 0.2346 0.1095 0.3635 1.0
]
|
[0.268,0.222,0.222,0.323,0.323,0.406,0.269,0.269,0.275,0.304,0.304,0.262,0.262,0.246,0.302,0.181,0.302,0.469,0.469,0.246,1.0,0.558,0.554,0.211,0.207,0.164,0.143,0.142,0.136,0.121,0.121,0.111,0.11,0.107,0.102,0.102,0.101,0.083,0.082,0.081]
|
COD
|
2202557
|
C14H17NO3
|
data_[H120C112N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [51.8464]
_cell_length_b [5.9134]
_cell_length_c [8.3112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H15C14NO3]
_chemical_formula_sum '[H120 C112 N8 O24]'
_cell_volume [2526.5683]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0230 0.1298 0.6718 0.67
H H1 8 0.0249 0.2670 0.6327 0.33
H H2 8 0.0258 0.0562 0.7540 0.33
H H3 8 0.0287 0.3080 0.8246 0.33
H H4 8 0.0293 0.2089 0.8569 0.67
H H5 8 0.0363 0.0426 0.3061 0.67
H H6 8 0.0620 0.0910 0.1086 1.0
H H7 8 0.0749 0.1215 0.5306 1.0
H H8 8 0.0902 0.0052 0.1842 1.0
H H9 8 0.0999 0.4345 0.6449 1.0
H H10 8 0.1116 0.2895 0.8008 1.0
H H11 8 0.1327 0.0246 0.4461 1.0
H H12 8 0.1444 0.4218 0.6764 1.0
H H13 8 0.1730 0.1152 0.9123 1.0
H H14 8 0.1871 0.3716 0.5750 1.0
H H15 8 0.2160 0.0666 0.8023 1.0
H H16 8 0.2284 0.4960 0.0481 1.0
H H17 8 0.2428 0.1484 0.1622 1.0
C C18 8 0.0328 0.2070 0.7380 0.33
C C19 8 0.0353 0.1160 0.7714 0.67
C C20 8 0.0730 0.3791 0.8045 1.0
C C21 8 0.0731 0.0423 0.6321 1.0
C C22 8 0.1003 0.4193 0.7638 1.0
C C23 8 0.1348 0.3167 0.3140 1.0
C C24 8 0.1436 0.1083 0.3847 1.0
C C25 8 0.1505 0.4398 0.2256 1.0
C C26 8 0.1675 0.0264 0.3656 1.0
C C27 8 0.1758 0.3604 0.2079 1.0
C C28 8 0.1845 0.1495 0.2768 1.0
C C29 8 0.1928 0.4874 0.1219 1.0
C C30 8 0.2099 0.0742 0.2571 1.0
C C31 8 0.2172 0.4089 0.1058 1.0
C C32 8 0.2258 0.2012 0.1739 1.0
N N33 8 0.0612 0.1937 0.7406 1.0
O O34 8 0.0124 0.3550 0.4068 1.0
O O35 8 0.0632 0.4884 0.3929 1.0
O O36 8 0.1103 0.3794 0.3423 1.0
]
|
[0.718,0.932,0.563,0.239,0.356,0.526,0.527,0.655,0.338,0.954,0.429,0.233,0.207,0.787,0.969,0.233,0.924,0.254,0.916,0.488,1.0,0.798,0.67,0.606,0.59,0.428,0.359,0.34,0.278,0.276,0.26,0.252,0.23,0.204,0.163,0.162,0.15,0.149,0.13,0.128]
|
COD
|
2218149
|
C15H14O4
|
data_[H28C30O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5410]
_cell_length_b [8.7480]
_cell_length_c [10.7280]
_cell_angle_alpha [79.9600]
_cell_angle_beta [77.8300]
_cell_angle_gamma [85.6300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C15O4]
_chemical_formula_sum '[H28 C30 O8]'
_cell_volume [680.6407]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0271 0.2276 0.4229 1.0
H H1 2 0.0566 0.3476 0.7220 1.0
H H2 2 0.0876 0.0475 0.5947 1.0
H H3 2 0.1338 0.7494 0.9325 1.0
H H4 2 0.2170 0.0218 0.0961 1.0
H H5 2 0.2658 0.9419 0.7457 1.0
H H6 2 0.3156 0.3526 0.8030 1.0
H H7 2 0.3245 0.7675 0.0583 1.0
H H8 2 0.3550 0.5511 0.9072 1.0
H H9 2 0.3792 0.0646 0.7818 1.0
H H10 2 0.4408 0.7604 0.4328 1.0
H H11 2 0.4748 0.8632 0.0625 1.0
H H12 2 0.4749 0.9495 0.6892 1.0
H H13 2 0.4995 0.5806 0.6052 1.0
C C14 2 0.0391 0.3326 0.1566 1.0
C C15 2 0.0626 0.4530 0.2224 1.0
C C16 2 0.0716 0.4287 0.7640 1.0
C C17 2 0.1169 0.6689 0.8904 1.0
C C18 2 0.1346 0.2306 0.4517 1.0
C C19 2 0.1713 0.1227 0.5550 1.0
C C20 2 0.1881 0.2129 0.1288 1.0
C C21 2 0.2224 0.4632 0.2816 1.0
C C22 2 0.2265 0.4317 0.8127 1.0
C C23 2 0.2500 0.5499 0.8750 1.0
C C24 2 0.2585 0.3428 0.3915 1.0
C C25 2 0.3286 0.1244 0.6000 1.0
C C26 2 0.3654 0.0097 0.7145 1.0
C C27 2 0.4163 0.3448 0.4351 1.0
C C28 2 0.4516 0.2367 0.5386 1.0
O O29 2 0.1304 0.0831 0.1112 1.0
O O30 2 0.3154 0.5779 0.2474 1.0
O O31 2 0.3457 0.2365 0.1235 1.0
O O32 2 0.3621 0.8531 0.0679 1.0
]
|
[0.29,0.238,0.274,0.172,0.207,0.269,0.42,0.338,0.39,0.221,0.374,0.451,0.327,0.413,0.179,0.525,0.439,0.462,0.21,0.519,1.0,0.889,0.83,0.78,0.694,0.63,0.588,0.579,0.447,0.434,0.398,0.31,0.297,0.275,0.264,0.23,0.197,0.181,0.18,0.178]
|
COD
|
2017280
|
C18H19NO
|
data_[H76C72N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7687]
_cell_length_b [10.3022]
_cell_length_c [14.5322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C18NO]
_chemical_formula_sum '[H76 C72 N4 O4]'
_cell_volume [1361.1381]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0629 0.5293 0.9238 1.0
H H1 4 0.0771 0.1060 0.1752 1.0
H H2 4 0.0965 0.1781 0.0832 1.0
H H3 4 0.1081 0.1043 0.8349 1.0
H H4 4 0.1231 0.6976 0.7096 1.0
H H5 4 0.1247 0.5172 0.4985 1.0
H H6 4 0.1849 0.7331 0.9371 1.0
H H7 4 0.1995 0.0248 0.6922 1.0
H H8 4 0.2088 0.2069 0.1931 1.0
H H9 4 0.2360 0.5710 0.1176 1.0
H H10 4 0.2420 0.6473 0.3903 1.0
H H11 4 0.2747 0.6129 0.2304 1.0
H H12 4 0.2936 0.0649 0.4715 1.0
H H13 4 0.3577 0.1011 0.9186 1.0
H H14 4 0.3738 0.6497 0.8942 1.0
H H15 4 0.3957 0.0443 0.2798 1.0
H H16 4 0.4144 0.2475 0.0856 1.0
H H17 4 0.4513 0.1199 0.7355 1.0
H H18 4 0.4987 0.6179 0.4232 1.0
C C19 4 0.0385 0.7468 0.6728 1.0
C C20 4 0.0546 0.6271 0.1469 1.0
C C21 4 0.0714 0.0583 0.4062 1.0
C C22 4 0.0994 0.1912 0.8541 1.0
C C23 4 0.1487 0.1401 0.1486 1.0
C C24 4 0.2042 0.5662 0.1741 1.0
C C25 4 0.2090 0.1139 0.4342 1.0
C C26 4 0.2126 0.5369 0.5525 1.0
C C27 4 0.2245 0.2410 0.4083 1.0
C C28 4 0.2456 0.0321 0.1396 1.0
C C29 4 0.2693 0.7083 0.4467 1.0
C C30 4 0.3036 0.6336 0.5416 1.0
C C31 4 0.3719 0.5006 0.7188 1.0
C C32 4 0.3724 0.1949 0.9374 1.0
C C33 4 0.4013 0.7131 0.9502 1.0
C C34 4 0.4302 0.6624 0.6211 1.0
C C35 4 0.4630 0.5975 0.7097 1.0
C C36 4 0.4687 0.2049 0.0482 1.0
N N37 4 0.4642 0.2445 0.3866 1.0
O O38 4 0.4558 0.6460 0.0438 1.0
]
|
[0.241,0.272,0.174,0.313,0.375,0.458,0.293,0.211,0.191,0.536,0.227,0.364,0.416,0.241,0.223,0.219,0.233,0.435,0.29,0.576,1.0,0.996,0.479,0.399,0.324,0.265,0.244,0.234,0.223,0.215,0.211,0.197,0.194,0.189,0.183,0.171,0.17,0.169,0.168,0.167]
|
COD
|
2238526
|
C10H13IN2O
|
data_[H52C40I4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.1342]
_cell_length_b [16.9357]
_cell_length_c [6.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H13C10IN2O]
_chemical_formula_sum '[H52 C40 I4 N8 O4]'
_cell_volume [1127.4360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0127 0.6118 0.9052 1.0
H H1 4 0.0475 0.0924 0.1537 1.0
H H2 4 0.0643 0.0571 0.7759 1.0
H H3 4 0.0881 0.1400 0.8761 1.0
H H4 4 0.0978 0.7268 0.3065 1.0
H H5 4 0.1147 0.3398 0.9014 1.0
H H6 4 0.1427 0.9278 0.9836 1.0
H H7 4 0.1572 0.7286 0.5268 1.0
H H8 4 0.1980 0.9065 0.7676 1.0
H H9 4 0.2198 0.9349 0.3991 1.0
H H10 4 0.2267 0.3789 0.4635 1.0
H H11 4 0.2306 0.5675 0.8990 1.0
H H12 4 0.2493 0.2199 0.8379 1.0
C C13 4 0.0327 0.5582 0.9028 1.0
C C14 4 0.0351 0.5795 0.4022 1.0
C C15 4 0.0657 0.4995 0.4014 1.0
C C16 4 0.0947 0.3934 0.9010 1.0
C C17 4 0.1018 0.0837 0.8930 1.0
C C18 4 0.1620 0.5310 0.9004 1.0
C C19 4 0.1660 0.7063 0.3930 1.0
C C20 4 0.1923 0.4505 0.9001 1.0
C C21 4 0.2214 0.9204 0.9046 1.0
C C22 4 0.2473 0.0670 0.9025 1.0
I I23 4 0.0824 0.2153 0.3999 1.0
N N24 4 0.1541 0.6199 0.4055 1.0
N N25 4 0.2018 0.4939 0.4033 1.0
O O26 4 0.0386 0.0592 0.0638 1.0
]
|
[0.301,0.301,0.622,0.622,0.23,0.23,0.273,0.273,0.398,0.463,0.425,0.51,0.203,0.295,0.51,0.295,0.246,0.246,0.536,0.536,1.0,0.997,0.287,0.285,0.262,0.26,0.216,0.212,0.183,0.181,0.169,0.148,0.148,0.148,0.147,0.146,0.134,0.132,0.129,0.126]
|
COD
|
2220220
|
C13H10F3N3O5
|
data_[H40C52N12O20F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6400]
_cell_length_b [7.7430]
_cell_length_c [18.6870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13N3O5F3]
_chemical_formula_sum '[H40 C52 N12 O20 F12]'
_cell_volume [1384.5071]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0365 0.6737 0.1139 1.0
H H1 4 0.1799 0.0323 0.3208 1.0
H H2 4 0.1811 0.1696 0.7827 1.0
H H3 4 0.3105 0.2310 0.2598 1.0
H H4 4 0.3181 0.2032 0.0715 1.0
H H5 4 0.3600 0.5649 0.9072 1.0
H H6 4 0.4419 0.0331 0.3509 1.0
H H7 4 0.4468 0.6728 0.6113 1.0
H H8 4 0.4714 0.0594 0.9390 1.0
H H9 4 0.4872 0.1443 0.4784 1.0
C C10 4 0.0006 0.2439 0.4922 1.0
C C11 4 0.0337 0.1944 0.4239 1.0
C C12 4 0.1095 0.2195 0.0470 1.0
C C13 4 0.1695 0.1778 0.4143 1.0
C C14 4 0.2364 0.1203 0.3485 1.0
C C15 4 0.2468 0.2307 0.0352 1.0
C C16 4 0.2679 0.2266 0.8008 1.0
C C17 4 0.2766 0.2163 0.4683 1.0
C C18 4 0.2916 0.6217 0.2505 1.0
C C19 4 0.3737 0.0456 0.3846 1.0
C C20 4 0.3865 0.5564 0.3165 1.0
C C21 4 0.4159 0.1853 0.4403 1.0
C C22 4 0.4621 0.1529 0.9042 1.0
N N23 4 0.0824 0.1845 0.1213 1.0
N N24 4 0.1427 0.7385 0.4969 1.0
N N25 4 0.3630 0.1001 0.8411 1.0
O O26 4 0.0247 0.2030 0.6527 1.0
O O27 4 0.1222 0.0478 0.1478 1.0
O O28 4 0.1736 0.6371 0.4502 1.0
O O29 4 0.2298 0.6740 0.0340 1.0
O O30 4 0.4775 0.6527 0.3430 1.0
F F31 4 0.1596 0.6268 0.2581 1.0
F F32 4 0.3030 0.5239 0.1918 1.0
F F33 4 0.3302 0.7197 0.7333 1.0
]
|
[0.206,0.277,0.334,0.165,0.358,0.533,0.219,0.334,0.243,0.279,0.202,0.3,0.237,0.506,0.279,0.315,0.395,0.401,0.255,0.242,1.0,0.749,0.702,0.685,0.529,0.477,0.458,0.448,0.441,0.429,0.421,0.375,0.302,0.301,0.287,0.271,0.245,0.229,0.217,0.215]
|
COD
|
2207498
|
C20H18Br2N2O2Zn
|
data_[Zn8H144C160Br16N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.1190]
_cell_length_b [23.2600]
_cell_length_c [13.3050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnH18C20Br2(NO)2]
_chemical_formula_sum '[Zn8 H144 C160 Br16 N16 O16]'
_cell_volume [4059.9933]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1604 0.7396 0.1399 1.0
H H1 8 0.0085 0.6921 0.5143 1.0
H H2 8 0.0221 0.1082 0.8296 1.0
H H3 8 0.0267 0.6503 0.8925 1.0
H H4 8 0.0332 0.6708 0.0099 1.0
H H5 8 0.0843 0.6432 0.6514 1.0
H H6 8 0.0870 0.5100 0.3480 1.0
H H7 8 0.0924 0.2209 0.2371 1.0
H H8 8 0.0978 0.1571 0.9667 1.0
H H9 8 0.1101 0.1954 0.8038 1.0
H H10 8 0.1221 0.1333 0.1686 1.0
H H11 8 0.1309 0.0280 0.6156 1.0
H H12 8 0.1744 0.7035 0.8538 1.0
H H13 8 0.1804 0.1280 0.3774 1.0
H H14 8 0.1866 0.1000 0.7201 1.0
H H15 8 0.1899 0.6073 0.9066 1.0
H H16 8 0.1964 0.6278 0.0240 1.0
H H17 8 0.2025 0.5669 0.2669 1.0
H H18 8 0.2446 0.2180 0.3872 1.0
C C19 8 0.0105 0.6431 0.6469 1.0
C C20 8 0.0128 0.6573 0.2690 1.0
C C21 8 0.0272 0.2124 0.2602 1.0
C C22 8 0.0280 0.0669 0.1523 1.0
C C23 8 0.0364 0.1734 0.9378 1.0
C C24 8 0.0433 0.1980 0.8366 1.0
C C25 8 0.0561 0.1206 0.1815 1.0
C C26 8 0.0687 0.5470 0.3284 1.0
C C27 8 0.0695 0.6620 0.9483 1.0
C C28 8 0.1137 0.6379 0.2509 1.0
C C29 8 0.1378 0.5813 0.2805 1.0
C C30 8 0.1503 0.0719 0.4862 1.0
C C31 8 0.1522 0.0629 0.5888 1.0
C C32 8 0.1618 0.6960 0.9252 1.0
C C33 8 0.1705 0.6354 0.9570 1.0
C C34 8 0.1827 0.1226 0.4466 1.0
C C35 8 0.1862 0.1062 0.6511 1.0
C C36 8 0.2194 0.1667 0.5079 1.0
C C37 8 0.2201 0.1592 0.6142 1.0
C C38 8 0.2428 0.7166 0.4559 1.0
Br Br39 8 0.1064 0.0125 0.3986 1.0
Br Br40 8 0.1247 0.0181 0.0890 1.0
N N41 8 0.0157 0.7488 0.6859 1.0
N N42 8 0.1936 0.7405 0.9930 1.0
O O43 8 0.1856 0.6695 0.2094 1.0
O O44 8 0.2496 0.6988 0.6778 1.0
]
|
[0.25,0.227,0.302,0.428,0.241,0.9,0.348,0.298,0.623,0.547,0.478,0.839,0.169,0.463,0.596,0.659,0.649,0.252,0.33,0.702,1.0,0.983,0.858,0.829,0.789,0.759,0.744,0.662,0.66,0.614,0.6,0.597,0.595,0.567,0.539,0.527,0.49,0.422,0.412,0.386]
|
COD
|
2102564
|
C8H8O6
|
data_[H16C16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6673]
_cell_length_b [9.7608]
_cell_length_c [11.8421]
_cell_angle_alpha [97.6470]
_cell_angle_beta [90.2190]
_cell_angle_gamma [100.5370]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C4O3]
_chemical_formula_sum '[H16 C16 O12]'
_cell_volume [412.8703]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0751 0.1497 0.1878 1.0
H H1 2 0.0950 0.5720 0.7961 1.0
H H2 2 0.1360 0.4770 0.6001 1.0
H H3 2 0.1910 0.4450 0.9400 1.0
H H4 2 0.2200 0.2590 0.3650 1.0
H H5 2 0.2884 0.1960 0.0773 0.5
H H6 2 0.3356 0.0770 0.2206 1.0
H H7 2 0.4100 0.0730 0.6170 1.0
H H8 2 0.4471 0.0428 0.9766 0.5
C C9 2 0.1559 0.4832 0.7752 1.0
C C10 2 0.1750 0.4265 0.6625 1.0
C C11 2 0.2062 0.4028 0.8594 1.0
C C12 2 0.2465 0.2913 0.6335 1.0
C C13 2 0.2761 0.2661 0.8350 1.0
C C14 2 0.2765 0.2326 0.5131 1.0
C C15 2 0.3000 0.2089 0.7203 1.0
C C16 2 0.3257 0.1894 0.9322 1.0
O O17 2 0.2067 0.3125 0.4375 1.0
O O18 2 0.2622 0.1569 0.2347 1.0
O O19 2 0.2829 0.2506 0.0306 1.0
O O20 2 0.3605 0.1180 0.4848 1.0
O O21 2 0.3721 0.0782 0.6944 1.0
O O22 2 0.4104 0.0688 0.9152 1.0
]
|
[0.45,0.505,0.478,0.368,0.644,0.551,0.562,0.289,0.374,0.924,0.207,0.805,0.608,0.551,0.936,0.319,0.435,0.62,0.596,0.433,1.0,0.82,0.784,0.7,0.654,0.652,0.628,0.47,0.463,0.437,0.42,0.386,0.384,0.383,0.379,0.368,0.364,0.343,0.335,0.326]
|
COD
|
2235300
|
C20H13ClN2O2S
|
data_[H52C80S4N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0686]
_cell_length_b [18.6887]
_cell_length_c [14.9734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C20SN2ClO2]
_chemical_formula_sum '[H52 C80 S4 N8 Cl4 O8]'
_cell_volume [1697.5682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0357 0.1311 0.6737 1.0
H H1 4 0.1283 0.2290 0.1994 1.0
H H2 4 0.1695 0.1221 0.9183 1.0
H H3 4 0.1744 0.7088 0.4594 1.0
H H4 4 0.1843 0.5752 0.7235 1.0
H H5 4 0.1854 0.2368 0.9758 1.0
H H6 4 0.1949 0.5926 0.5125 1.0
H H7 4 0.2308 0.5029 0.9530 1.0
H H8 4 0.2418 0.7306 0.7826 1.0
H H9 4 0.2720 0.5781 0.3124 1.0
H H10 4 0.4099 0.7209 0.1487 1.0
H H11 4 0.4791 0.0499 0.9240 1.0
H H12 4 0.4970 0.5216 0.2108 1.0
C C13 4 0.0235 0.5068 0.3032 1.0
C C14 4 0.0405 0.2149 0.2462 1.0
C C15 4 0.0483 0.5558 0.7373 1.0
C C16 4 0.0834 0.0892 0.7017 1.0
C C17 4 0.1226 0.6653 0.1189 1.0
C C18 4 0.1539 0.6215 0.0393 1.0
C C19 4 0.1698 0.7382 0.2431 1.0
C C20 4 0.2258 0.5361 0.2845 1.0
C C21 4 0.2674 0.7104 0.1659 1.0
C C22 4 0.2879 0.0602 0.6822 1.0
C C23 4 0.3011 0.1394 0.9432 1.0
C C24 4 0.3064 0.6916 0.4839 1.0
C C25 4 0.3113 0.2084 0.9767 1.0
C C26 4 0.3185 0.6220 0.5161 1.0
C C27 4 0.3346 0.6326 0.9784 1.0
C C28 4 0.3601 0.5024 0.2237 1.0
C C29 4 0.4045 0.5756 0.9259 1.0
C C30 4 0.4825 0.6892 0.9572 1.0
C C31 4 0.4860 0.0962 0.9466 1.0
C C32 4 0.4907 0.7355 0.4882 1.0
S S33 4 0.1243 0.1571 0.3276 1.0
N N34 4 0.3721 0.1688 0.6016 1.0
N N35 4 0.4206 0.0977 0.6205 1.0
Cl Cl36 4 0.1453 0.0496 0.1211 1.0
O O37 4 0.0268 0.5708 0.0239 1.0
O O38 4 0.3333 0.5089 0.9192 1.0
]
|
[0.194,0.305,0.265,0.254,0.392,0.348,0.39,0.238,0.218,0.194,0.285,0.359,0.638,0.759,0.296,0.545,0.528,0.717,0.224,0.34,1.0,0.879,0.777,0.657,0.43,0.423,0.416,0.404,0.386,0.364,0.277,0.276,0.228,0.224,0.212,0.212,0.205,0.201,0.196,0.195]
|
COD
|
2202069
|
C16H11NO4S
|
data_[H44C64S4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3208]
_cell_length_b [12.5015]
_cell_length_c [8.9448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C16SNO4]
_chemical_formula_sum '[H44 C64 S4 N4 O16]'
_cell_volume [1452.2198]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0059 0.6020 0.9559 1.0
H H1 4 0.0283 0.6211 0.3098 1.0
H H2 4 0.0440 0.2084 0.6186 1.0
H H3 4 0.0709 0.0994 0.7047 1.0
H H4 4 0.1346 0.0862 0.9948 1.0
H H5 4 0.2225 0.2241 0.9083 1.0
H H6 4 0.3609 0.6957 0.5452 1.0
H H7 4 0.3996 0.2262 0.9651 1.0
H H8 4 0.4052 0.5433 0.7061 1.0
H H9 4 0.4355 0.0466 0.5569 1.0
H H10 4 0.4900 0.0938 0.1143 1.0
C C11 4 0.0175 0.1398 0.6389 1.0
C C12 4 0.0704 0.6548 0.7842 1.0
C C13 4 0.0838 0.0427 0.2554 1.0
C C14 4 0.1209 0.5681 0.7312 1.0
C C15 4 0.1815 0.7278 0.2089 1.0
C C16 4 0.2050 0.5838 0.6657 1.0
C C17 4 0.2062 0.0872 0.0193 1.0
C C18 4 0.2365 0.6912 0.6519 1.0
C C19 4 0.2589 0.1696 0.9672 1.0
C C20 4 0.2605 0.0060 0.1084 1.0
C C21 4 0.3163 0.7361 0.5891 1.0
C C22 4 0.3201 0.6556 0.1006 1.0
C C23 4 0.3646 0.1712 0.0019 1.0
C C24 4 0.3678 0.0097 0.1450 1.0
C C25 4 0.3961 0.5882 0.0505 1.0
C C26 4 0.4184 0.0920 0.0905 1.0
S S27 4 0.2285 0.6009 0.1883 1.0
N N28 4 0.1005 0.7436 0.2724 1.0
O O29 4 0.0069 0.5639 0.3349 1.0
O O30 4 0.1310 0.1027 0.3508 1.0
O O31 4 0.3886 0.0134 0.5816 1.0
O O32 4 0.4609 0.6263 0.9868 1.0
]
|
[0.208,0.311,0.419,0.223,0.3,0.137,0.691,0.514,0.267,0.243,0.376,0.199,0.3,0.406,0.521,0.557,0.416,0.342,0.326,0.598,1.0,0.262,0.168,0.112,0.101,0.097,0.096,0.094,0.09,0.09,0.084,0.081,0.08,0.068,0.063,0.051,0.051,0.049,0.049,0.049]
|
COD
|
2240352
|
C13H16N2S2
|
data_[H128C104S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.8896]
_cell_length_b [8.8743]
_cell_length_c [15.5361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C13(SN)2]
_chemical_formula_sum '[H128 C104 S16 N16]'
_cell_volume [2659.7531]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0102 0.1575 0.0604 1.0
H H1 8 0.0122 0.0541 0.1461 1.0
H H2 8 0.0557 0.4382 0.3647 1.0
H H3 8 0.0677 0.3482 0.7820 1.0
H H4 8 0.0778 0.4538 0.5192 1.0
H H5 8 0.0945 0.1164 0.8517 1.0
H H6 8 0.1573 0.1550 0.4888 1.0
H H7 8 0.1620 0.4521 0.2291 1.0
H H8 8 0.1680 0.4795 0.6358 1.0
H H9 8 0.1738 0.0186 0.4296 1.0
H H10 8 0.2230 0.0677 0.7846 1.0
H H11 8 0.2239 0.4054 0.4681 1.0
H H12 8 0.2412 0.0615 0.6125 1.0
H H13 8 0.2424 0.4254 0.9467 1.0
H H14 8 0.2456 0.2673 0.2199 1.0
H H15 8 0.2485 0.1647 0.8733 1.0
C C16 8 0.0411 0.1055 0.1114 1.0
C C17 8 0.0688 0.4683 0.8938 1.0
C C18 8 0.0750 0.3410 0.8446 1.0
C C19 8 0.0819 0.4588 0.9856 1.0
C C20 8 0.0873 0.0064 0.5798 1.0
C C21 8 0.0899 0.2165 0.1689 1.0
C C22 8 0.0917 0.2036 0.8861 1.0
C C23 8 0.1010 0.3216 0.0288 1.0
C C24 8 0.1045 0.1918 0.9788 1.0
C C25 8 0.1708 0.4265 0.1708 1.0
C C26 8 0.1717 0.0480 0.4904 1.0
C C27 8 0.2425 0.3595 0.1844 1.0
C C28 8 0.2429 0.0309 0.5525 1.0
S S29 8 0.0987 0.1776 0.6239 1.0
S S30 8 0.1104 0.1995 0.2785 1.0
N N31 8 0.1173 0.3193 0.1238 1.0
N N32 8 0.1197 0.0464 0.0189 1.0
]
|
[0.777,0.499,0.617,0.505,0.26,0.884,0.269,0.602,0.466,0.571,0.731,0.343,0.448,0.626,0.266,0.499,0.38,0.712,0.536,0.934,1.0,0.84,0.319,0.288,0.288,0.28,0.269,0.261,0.244,0.213,0.208,0.202,0.198,0.186,0.164,0.157,0.154,0.154,0.152,0.152]
|
COD
|
2021191
|
C8H11KO11SZn
|
data_[K4Zn4H44C32S4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7891]
_cell_length_b [16.7667]
_cell_length_c [13.5183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KZnH11C8SO11]
_chemical_formula_sum '[K4 Zn4 H44 C32 S4 O44]'
_cell_volume [1340.7317]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0100 0.0694 0.3669 1.0
Zn Zn1 4 0.0699 0.2419 0.7478 1.0
H H2 4 0.1411 0.5057 0.3800 1.0
H H3 4 0.1714 0.7482 0.6440 1.0
H H4 4 0.2128 0.6852 0.9366 1.0
H H5 4 0.2129 0.6317 0.8729 1.0
H H6 4 0.2823 0.7303 0.2487 1.0
H H7 4 0.2868 0.2446 0.6383 1.0
H H8 4 0.2971 0.1734 0.6689 1.0
H H9 4 0.3473 0.6232 0.6737 1.0
H H10 4 0.3481 0.2122 0.4345 1.0
H H11 4 0.3974 0.1616 0.3794 1.0
H H12 4 0.4442 0.1129 0.1763 1.0
C C13 4 0.1470 0.6553 0.4550 1.0
C C14 4 0.2094 0.5056 0.4588 1.0
C C15 4 0.2314 0.5768 0.5165 1.0
C C16 4 0.2676 0.1436 0.9587 1.0
C C17 4 0.2889 0.0655 0.0181 1.0
C C18 4 0.3320 0.5760 0.6345 1.0
C C19 4 0.3899 0.0656 0.1361 1.0
C C20 4 0.4094 0.5048 0.6934 1.0
S S21 4 0.4780 0.0035 0.6574 1.0
O O22 4 0.0542 0.6546 0.3479 1.0
O O23 4 0.1697 0.1434 0.8520 1.0
O O24 4 0.1739 0.7162 0.5135 1.0
O O25 4 0.1743 0.6707 0.8764 1.0
O O26 4 0.1776 0.7263 0.1984 1.0
O O27 4 0.2967 0.0624 0.6104 1.0
O O28 4 0.2976 0.1842 0.3790 1.0
O O29 4 0.3018 0.2189 0.6872 1.0
O O30 4 0.3347 0.5226 0.8616 1.0
O O31 4 0.3510 0.2040 0.0208 1.0
O O32 4 0.3893 0.5766 0.1206 1.0
]
|
[0.291,0.566,0.29,0.228,0.231,0.195,0.337,0.479,0.476,0.456,0.64,0.488,0.358,0.924,0.713,0.564,0.581,0.414,0.308,0.345,1.0,0.622,0.546,0.441,0.358,0.349,0.344,0.308,0.302,0.289,0.28,0.255,0.251,0.23,0.224,0.219,0.212,0.211,0.21,0.203]
|
COD
|
2200766
|
C14H21IO2S
|
data_[H168C112S8I8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.6427]
_cell_length_b [11.0350]
_cell_length_c [37.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H21C14SIO2]
_chemical_formula_sum '[H168 C112 S8 I8 O16]'
_cell_volume [3200.5965]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0181 0.2347 0.0174 1.0
H H1 8 0.0488 0.1117 0.1259 1.0
H H2 8 0.0622 0.6955 0.3176 1.0
H H3 8 0.0623 0.0233 0.2489 1.0
H H4 8 0.0689 0.5540 0.4472 1.0
H H5 8 0.0702 0.6800 0.0594 1.0
H H6 8 0.0717 0.5143 0.5754 1.0
H H7 8 0.0786 0.2418 0.7062 1.0
H H8 8 0.0822 0.5174 0.5341 1.0
H H9 8 0.0916 0.1282 0.3668 1.0
H H10 8 0.0931 0.6885 0.2310 1.0
H H11 8 0.0990 0.1630 0.6477 1.0
H H12 8 0.1075 0.5669 0.0355 1.0
H H13 8 0.1097 0.1261 0.1924 1.0
H H14 8 0.1225 0.5561 0.0766 1.0
H H15 8 0.1793 0.1679 0.0009 1.0
H H16 8 0.1880 0.1980 0.5849 1.0
H H17 8 0.2062 0.2105 0.5215 1.0
H H18 8 0.2377 0.5854 0.7869 1.0
H H19 8 0.2475 0.6199 0.1229 1.0
H H20 8 0.2495 0.5357 0.8456 1.0
C C21 8 0.0161 0.6740 0.1802 1.0
C C22 8 0.0248 0.6433 0.2155 1.0
C C23 8 0.0521 0.0313 0.0542 1.0
C C24 8 0.0608 0.2039 0.1868 1.0
C C25 8 0.0689 0.0454 0.2725 1.0
C C26 8 0.0864 0.1074 0.3431 1.0
C C27 8 0.1277 0.2262 0.0865 1.0
C C28 8 0.1398 0.2158 0.0204 1.0
C C29 8 0.1405 0.6085 0.0567 1.0
C C30 8 0.1457 0.1674 0.1227 1.0
C C31 8 0.1500 0.2457 0.6543 1.0
C C32 8 0.1650 0.1444 0.0546 1.0
C C33 8 0.1727 0.5203 0.7953 1.0
C C34 8 0.1805 0.0098 0.3303 1.0
S S35 8 0.1308 0.6967 0.6646 1.0
I I36 8 0.1370 0.6961 0.9153 1.0
O O37 8 0.0493 0.6571 0.6323 1.0
O O38 8 0.1418 0.6120 0.6933 1.0
]
|
[0.178,0.528,0.208,0.188,0.245,0.103,0.313,0.362,0.384,0.244,0.274,0.369,0.207,0.42,0.316,0.416,0.275,0.405,0.624,0.304,1.0,0.799,0.794,0.652,0.645,0.633,0.589,0.578,0.505,0.494,0.48,0.438,0.42,0.407,0.339,0.335,0.33,0.33,0.326,0.317]
|
COD
|
2213102
|
C19H26O2
|
data_[H52C38O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9984]
_cell_length_b [11.4923]
_cell_length_c [11.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H26C19O2]
_chemical_formula_sum '[H52 C38 O4]'
_cell_volume [786.6133]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0094 0.6632 0.2477 1.0
H H1 2 0.0271 0.1578 0.2522 1.0
H H2 2 0.0374 0.2874 0.5301 1.0
H H3 2 0.0591 0.9304 0.0992 1.0
H H4 2 0.0604 0.6087 0.8730 1.0
H H5 2 0.0813 0.2553 0.9816 1.0
H H6 2 0.0854 0.4996 0.6765 1.0
H H7 2 0.0881 0.0018 0.8343 1.0
H H8 2 0.1059 0.8743 0.2240 1.0
H H9 2 0.1618 0.7346 0.0867 1.0
H H10 2 0.1843 0.6178 0.4665 1.0
H H11 2 0.2085 0.7939 0.8555 1.0
H H12 2 0.3032 0.4965 0.9854 1.0
H H13 2 0.3241 0.3134 0.2216 1.0
H H14 2 0.3727 0.4529 0.5399 1.0
H H15 2 0.3753 0.9573 0.4000 1.0
H H16 2 0.3785 0.1393 0.7618 1.0
H H17 2 0.3985 0.3790 0.3401 1.0
H H18 2 0.4059 0.7032 0.8725 1.0
H H19 2 0.4125 0.3726 0.9858 1.0
H H20 2 0.4198 0.1908 0.8890 1.0
H H21 2 0.4608 0.1802 0.4033 1.0
H H22 2 0.4627 0.0563 0.2431 1.0
H H23 2 0.4807 0.9772 0.0739 1.0
H H24 2 0.4886 0.4198 0.2259 1.0
H H25 2 0.4985 0.7696 0.3625 1.0
C C26 2 0.0033 0.8742 0.1507 1.0
C C27 2 0.0080 0.7544 0.0956 1.0
C C28 2 0.0822 0.7676 0.5272 1.0
C C29 2 0.0842 0.1645 0.8294 1.0
C C30 2 0.1058 0.6305 0.7986 1.0
C C31 2 0.1567 0.8350 0.6316 1.0
C C32 2 0.1990 0.5216 0.7428 1.0
C C33 2 0.2089 0.6739 0.5251 1.0
C C34 2 0.2314 0.4145 0.8246 1.0
C C35 2 0.2756 0.7293 0.8190 1.0
C C36 2 0.3239 0.1954 0.8138 1.0
C C37 2 0.3398 0.3164 0.7638 1.0
C C38 2 0.3531 0.7716 0.7043 1.0
C C39 2 0.3807 0.4429 0.9415 1.0
C C40 2 0.3967 0.6667 0.6266 1.0
C C41 2 0.4141 0.5498 0.6913 1.0
C C42 2 0.4423 0.3343 0.6706 1.0
C C43 2 0.4459 0.3536 0.2683 1.0
C C44 2 0.4703 0.4494 0.6147 1.0
O O45 2 0.0741 0.0526 0.8826 1.0
O O46 2 0.0766 0.9272 0.6589 1.0
]
|
[0.198,0.175,0.172,0.193,0.33,0.288,0.271,0.195,0.312,0.346,0.414,0.281,0.404,0.525,0.531,0.419,0.187,0.171,0.492,0.512,1.0,0.343,0.301,0.242,0.185,0.182,0.157,0.15,0.142,0.141,0.114,0.11,0.098,0.091,0.088,0.088,0.085,0.084,0.081,0.08]
|
COD
|
2214062
|
C14H11N3O4
|
data_[H44C56N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2363]
_cell_length_b [12.8340]
_cell_length_c [15.0106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14N3O4]
_chemical_formula_sum '[H44 C56 N12 O16]'
_cell_volume [1367.7924]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0776 0.1245 0.2133 1.0
H H1 4 0.1062 0.0229 0.7751 1.0
H H2 4 0.1200 0.5660 0.0020 1.0
H H3 4 0.1879 0.1558 0.0262 1.0
H H4 4 0.2490 0.7327 0.1774 1.0
H H5 4 0.3295 0.1928 0.3592 1.0
H H6 4 0.3385 0.5620 0.2238 1.0
H H7 4 0.3448 0.1303 0.8895 1.0
H H8 4 0.3874 0.0239 0.1283 1.0
H H9 4 0.4266 0.0389 0.5726 1.0
H H10 4 0.4415 0.6333 0.7815 1.0
C C11 4 0.0542 0.6330 0.8278 1.0
C C12 4 0.0581 0.7397 0.8436 1.0
C C13 4 0.0839 0.1958 0.2258 1.0
C C14 4 0.0996 0.0940 0.7616 1.0
C C15 4 0.1978 0.5539 0.8972 1.0
C C16 4 0.2245 0.1432 0.5423 1.0
C C17 4 0.2337 0.2364 0.3125 1.0
C C18 4 0.2425 0.1583 0.8307 1.0
C C19 4 0.3023 0.1718 0.0850 1.0
C C20 4 0.3562 0.2251 0.6115 1.0
C C21 4 0.3616 0.7175 0.2375 1.0
C C22 4 0.4152 0.6158 0.2653 1.0
C C23 4 0.4207 0.0931 0.1470 1.0
C C24 4 0.4772 0.7024 0.7999 1.0
N N25 4 0.1884 0.5294 0.9810 1.0
N N26 4 0.2168 0.7136 0.4341 1.0
N N27 4 0.3027 0.0493 0.5473 1.0
O O28 4 0.0553 0.1583 0.4873 1.0
O O29 4 0.2065 0.6227 0.4524 1.0
O O30 4 0.3025 0.5109 0.8734 1.0
O O31 4 0.3553 0.7334 0.9864 1.0
]
|
[0.301,0.24,0.17,0.153,0.401,0.251,0.278,0.108,0.253,0.522,0.344,0.622,0.332,0.5,0.264,0.26,0.551,0.453,0.45,0.341,1.0,0.486,0.192,0.14,0.138,0.127,0.112,0.101,0.085,0.063,0.061,0.052,0.051,0.048,0.046,0.046,0.045,0.045,0.043,0.042]
|
COD
|
2105897
|
C6H12Br2PdS3
|
data_[H48Pd4C24S12Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3007]
_cell_length_b [11.7310]
_cell_length_c [12.1800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12PdC6S3Br2]
_chemical_formula_sum '[H48 Pd4 C24 S12 Br8]'
_cell_volume [1043.1502]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0133 0.5366 0.2126 1.0
H H1 4 0.0480 0.8979 0.0752 1.0
H H2 4 0.0774 0.0809 0.0112 1.0
H H3 4 0.0789 0.8971 0.9486 1.0
H H4 4 0.0862 0.5635 0.5701 1.0
Pd Pd5 4 0.0866 0.6247 0.8874 1.0
H H6 4 0.1091 0.2532 0.9410 1.0
H H7 4 0.1233 0.8413 0.4527 1.0
H H8 4 0.1270 0.8732 0.5771 1.0
H H9 4 0.1319 0.7084 0.1703 1.0
H H10 4 0.1651 0.4706 0.1469 1.0
H H11 4 0.1794 0.3129 0.0475 1.0
H H12 4 0.1943 0.3651 0.6954 1.0
C C13 4 0.0096 0.4153 0.4950 1.0
C C14 4 0.0400 0.5433 0.4980 1.0
C C15 4 0.0585 0.8828 0.5100 1.0
C C16 4 0.0870 0.5375 0.1463 1.0
C C17 4 0.1287 0.3270 0.9750 1.0
C C18 4 0.2050 0.6450 0.1442 1.0
S S19 4 0.0623 0.0332 0.4737 1.0
S S20 4 0.1977 0.5979 0.3949 1.0
S S21 4 0.2004 0.3176 0.5108 1.0
Br Br22 4 0.1643 0.0720 0.7404 1.0
Br Br23 4 0.2471 0.7463 0.7534 1.0
]
|
[0.543,0.615,0.615,0.458,0.494,0.516,0.494,0.32,0.719,0.36,0.68,0.408,0.408,0.36,0.719,0.609,0.608,0.825,0.68,0.609,1.0,0.884,0.777,0.698,0.698,0.676,0.676,0.673,0.631,0.614,0.591,0.575,0.563,0.562,0.543,0.534,0.53,0.515,0.505,0.501]
|
COD
|
2011458
|
C10H24Br2N2O2Sn
|
data_[Sn4H96C40Br8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.7980]
_cell_length_b [9.3350]
_cell_length_c [13.7290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH24C10Br2(NO)2]
_chemical_formula_sum '[Sn4 H96 C40 Br8 N8 O8]'
_cell_volume [1687.2506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2508 0.1173 0.0670 1.0
H H1 4 0.0175 0.6853 0.2172 1.0
H H2 4 0.0229 0.1400 0.3979 1.0
H H3 4 0.0513 0.5966 0.7401 1.0
H H4 4 0.0590 0.5461 0.1797 1.0
H H5 4 0.0792 0.0235 0.9468 1.0
H H6 4 0.0976 0.6583 0.9835 1.0
H H7 4 0.1395 0.0916 0.8781 1.0
H H8 4 0.1433 0.6734 0.8181 1.0
H H9 4 0.1558 0.5173 0.7815 1.0
H H10 4 0.1664 0.5632 0.4223 1.0
H H11 4 0.1726 0.5567 0.0618 1.0
H H12 4 0.2091 0.7082 0.0383 1.0
H H13 4 0.2904 0.5807 0.2891 1.0
H H14 4 0.3292 0.0717 0.8311 1.0
H H15 4 0.3376 0.1321 0.2621 1.0
H H16 4 0.3731 0.6033 0.8767 1.0
H H17 4 0.3865 0.7296 0.8066 1.0
H H18 4 0.3948 0.2377 0.2095 1.0
H H19 4 0.4037 0.5374 0.3040 1.0
H H20 4 0.4088 0.6398 0.0691 1.0
H H21 4 0.4154 0.7021 0.6090 1.0
H H22 4 0.4179 0.0731 0.2121 1.0
H H23 4 0.4817 0.6637 0.8871 1.0
H H24 4 0.4897 0.2262 0.4113 1.0
C C25 4 0.0355 0.6421 0.1615 1.0
C C26 4 0.1237 0.6084 0.7614 1.0
C C27 4 0.1445 0.0304 0.9356 1.0
C C28 4 0.1525 0.6545 0.0460 1.0
C C29 4 0.1598 0.6739 0.6653 1.0
C C30 4 0.3473 0.5276 0.3309 1.0
C C31 4 0.3659 0.1436 0.2067 1.0
C C32 4 0.3802 0.5921 0.4521 1.0
C C33 4 0.4113 0.6881 0.8734 1.0
C C34 4 0.4375 0.7327 0.0659 1.0
Br Br35 4 0.1110 0.2465 0.1336 1.0
Br Br36 4 0.2930 0.1517 0.4766 1.0
N N37 4 0.1149 0.7243 0.1400 1.0
N N38 4 0.4003 0.7093 0.4490 1.0
O O39 4 0.2289 0.6078 0.6419 1.0
O O40 4 0.3783 0.5032 0.5182 1.0
]
|
[0.375,0.531,0.443,0.501,0.534,0.371,0.802,0.83,0.326,0.436,0.607,0.307,0.777,0.45,0.64,0.751,0.501,0.413,0.635,0.396,1.0,0.979,0.929,0.843,0.825,0.801,0.778,0.77,0.754,0.736,0.698,0.683,0.67,0.663,0.632,0.614,0.607,0.595,0.588,0.565]
|
COD
|
2235818
|
C5H5N3O
|
data_[H20C20N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8779]
_cell_length_b [18.8518]
_cell_length_c [8.3908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5N3O]
_chemical_formula_sum '[H20 C20 N12 O4]'
_cell_volume [588.9930]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0020 0.6158 0.8920 1.0
H H1 4 0.0300 0.6926 0.8830 1.0
H H2 4 0.1265 0.5779 0.4628 1.0
H H3 4 0.1452 0.6541 0.5394 1.0
H H4 4 0.1652 0.1023 0.9518 1.0
C C5 4 0.0129 0.1174 0.0180 1.0
C C6 4 0.2377 0.1451 0.1797 1.0
C C7 4 0.3653 0.6572 0.0734 1.0
C C8 4 0.4181 0.5347 0.1912 1.0
C C9 4 0.4860 0.1069 0.3073 1.0
N N10 4 0.1183 0.6545 0.9295 1.0
N N11 4 0.2273 0.2118 0.2173 1.0
N N12 4 0.3366 0.0236 0.6917 1.0
O O13 4 0.4831 0.2202 0.3771 1.0
]
|
[0.312,0.265,0.392,0.497,0.251,0.512,0.371,0.725,0.524,0.199,0.458,0.637,0.427,0.265,0.286,0.566,0.778,0.645,0.575,0.396,1.0,0.752,0.5,0.442,0.38,0.252,0.242,0.21,0.208,0.198,0.197,0.193,0.16,0.147,0.146,0.136,0.134,0.119,0.11,0.102]
|
COD
|
2014836
|
C16H15Cl4NO2
|
data_[H60C64N4Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9370]
_cell_length_b [9.2280]
_cell_length_c [17.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C16N(Cl2O)2]
_chemical_formula_sum '[H60 C64 N4 Cl16 O8]'
_cell_volume [1719.7168]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1296 0.0805 0.0789 1.0
H H1 4 0.1458 0.1996 0.0145 1.0
H H2 4 0.2135 0.6324 0.7329 1.0
H H3 4 0.2218 0.7110 0.3431 1.0
H H4 4 0.2592 0.6557 0.8969 1.0
H H5 4 0.2635 0.5070 0.7886 1.0
H H6 4 0.2717 0.1039 0.5364 1.0
H H7 4 0.2785 0.2058 0.1632 1.0
H H8 4 0.2830 0.0113 0.9930 1.0
H H9 4 0.3354 0.0142 0.0811 1.0
H H10 4 0.3460 0.6421 0.7753 1.0
H H11 4 0.3799 0.2229 0.9661 1.0
H H12 4 0.4680 0.2374 0.6261 1.0
H H13 4 0.4790 0.1254 0.0117 1.0
H H14 4 0.4877 0.1283 0.5574 1.0
C C15 4 0.0110 0.2317 0.6822 1.0
C C16 4 0.0453 0.5233 0.8897 1.0
C C17 4 0.0890 0.0201 0.6256 1.0
C C18 4 0.1314 0.1547 0.6700 1.0
C C19 4 0.1760 0.5730 0.1120 1.0
C C20 4 0.1862 0.1505 0.0598 1.0
C C21 4 0.2103 0.1064 0.7427 1.0
C C22 4 0.2129 0.6850 0.8486 1.0
C C23 4 0.2263 0.2407 0.6237 1.0
C C24 4 0.2636 0.6098 0.7802 1.0
C C25 4 0.3037 0.0744 0.0375 1.0
C C26 4 0.3038 0.0238 0.7264 1.0
C C27 4 0.3047 0.5153 0.1389 1.0
C C28 4 0.3098 0.1272 0.5888 1.0
C C29 4 0.4042 0.1797 0.0168 1.0
C C30 4 0.4314 0.1982 0.5769 1.0
N N31 4 0.0829 0.6492 0.8529 1.0
Cl Cl32 4 0.1529 0.7341 0.0638 1.0
Cl Cl33 4 0.1867 0.1739 0.8329 1.0
Cl Cl34 4 0.4211 0.5234 0.2942 1.0
Cl Cl35 4 0.4230 0.6380 0.1199 1.0
O O36 4 0.0011 0.6542 0.2847 1.0
O O37 4 0.1132 0.0598 0.4260 1.0
]
|
[0.255,0.312,0.496,0.154,0.376,0.222,0.232,0.401,0.255,0.326,0.354,0.157,0.263,0.29,0.45,0.29,0.449,0.535,0.247,0.278,1.0,0.518,0.472,0.457,0.423,0.403,0.332,0.302,0.298,0.281,0.236,0.231,0.219,0.217,0.216,0.209,0.207,0.205,0.205,0.199]
|
COD
|
2242257
|
NaO4Tc
|
data_[Na4Tc4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tc 1.9000 1.3500 0.7417
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.3325]
_cell_length_b [5.3325]
_cell_length_c [11.8503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaTcO4]
_chemical_formula_sum '[Na4 Tc4 O16]'
_cell_volume [336.9699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1.0
Tc Tc1 4 0.0000 0.0000 0.0000 1.0
O O2 16 0.1256 0.2349 0.9184 1.0
]
|
[0.58,0.973,0.644,0.696,0.41,0.916,0.874,0.82,0.312,0.606,0.634,0.972,0.972,0.754,0.954,0.949,0.645,0.751,-100,-100,1.0,0.616,0.609,0.488,0.43,0.353,0.337,0.315,0.299,0.289,0.283,0.199,0.174,0.161,0.087,0.073,0.042,0.035,-100,-100]
|
COD
|
2011970
|
H4NO4PZn
|
data_[Zn8P8H32N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.7020]
_cell_length_b [10.7020]
_cell_length_c [8.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [ZnPH4NO4]
_chemical_formula_sum '[Zn8 P8 H32 N8 O32]'
_cell_volume [863.2359]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 6 0.1477 0.8222 0.4518 1.0
Zn Zn1 2 0.3333 0.6667 0.0752 1.0
P P2 6 0.1461 0.8195 0.0719 1.0
P P3 2 0.3333 0.6667 0.4662 1.0
H H4 6 0.0110 0.5780 0.7020 1.0
H H5 6 0.0144 0.5547 0.2690 1.0
H H6 6 0.0260 0.9440 0.7890 1.0
H H7 6 0.0840 0.5740 0.8380 1.0
H H8 6 0.1100 0.5280 0.6970 1.0
H H9 2 0.0000 0.0000 0.1420 1.0
N N10 6 0.0505 0.5344 0.7537 1.0
N N11 2 0.0000 0.0000 0.2496 1.0
O O12 6 0.0252 0.8171 0.9732 1.0
O O13 6 0.0255 0.3014 0.0722 1.0
O O14 6 0.0918 0.7730 0.2374 1.0
O O15 6 0.1900 0.7141 0.0027 1.0
O O16 6 0.2283 0.5147 0.5302 1.0
O O17 2 0.3333 0.6667 0.2929 1.0
]
|
[0.213,0.213,0.492,0.665,0.431,0.372,0.431,0.213,0.213,0.818,0.926,0.58,0.926,0.629,0.665,0.823,0.901,0.792,0.665,0.838,1.0,0.908,0.801,0.627,0.373,0.351,0.345,0.343,0.295,0.295,0.291,0.287,0.286,0.279,0.253,0.253,0.244,0.24,0.235,0.228]
|
COD
|
2232214
|
C32H42Br2CuN2O10
|
data_[Cu2H84C64Br4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.2510]
_cell_length_b [10.5550]
_cell_length_c [10.5410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH42C32Br2(NO5)2]
_chemical_formula_sum '[Cu2 H84 C64 Br4 N4 O20]'
_cell_volume [1696.7839]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0053 0.1253 0.7115 1.0
H H2 4 0.0192 0.5631 0.2799 1.0
H H3 4 0.0516 0.6063 0.0121 1.0
H H4 4 0.0755 0.5136 0.9285 1.0
H H5 4 0.1312 0.1580 0.6152 1.0
H H6 4 0.1455 0.6526 0.3228 1.0
H H7 4 0.1543 0.6972 0.5429 1.0
H H8 4 0.1662 0.5473 0.1409 1.0
H H9 4 0.1779 0.2011 0.7458 1.0
H H10 4 0.2060 0.6530 0.7458 1.0
H H11 4 0.2405 0.1448 0.9237 1.0
H H12 4 0.2972 0.1835 0.1268 1.0
H H13 4 0.3857 0.7069 0.8484 1.0
H H14 4 0.3898 0.6856 0.6983 1.0
H H15 4 0.4167 0.5847 0.4388 1.0
H H16 4 0.4237 0.6323 0.0561 1.0
H H17 4 0.4429 0.0312 0.8488 1.0
H H18 4 0.4563 0.5021 0.1181 1.0
H H19 4 0.4785 0.7025 0.7786 1.0
H H20 4 0.4833 0.1258 0.3729 1.0
H H21 4 0.4888 0.0813 0.1262 1.0
C C22 4 0.0399 0.2194 0.8769 1.0
C C23 4 0.0542 0.1190 0.7750 1.0
C C24 4 0.1413 0.1349 0.7051 1.0
C C25 4 0.1464 0.5587 0.3354 1.0
C C26 4 0.1813 0.6178 0.5598 1.0
C C27 4 0.1854 0.0039 0.7160 1.0
C C28 4 0.1897 0.5298 0.4624 1.0
C C29 4 0.2117 0.5916 0.6805 1.0
C C30 4 0.2329 0.0837 0.9889 1.0
C C31 4 0.2507 0.0250 0.2065 1.0
C C32 4 0.2650 0.1081 0.1107 1.0
C C33 4 0.2852 0.0073 0.7164 1.0
C C34 4 0.4129 0.6301 0.2503 1.0
C C35 4 0.4171 0.7289 0.7707 1.0
C C36 4 0.4490 0.5602 0.3626 1.0
C C37 4 0.4562 0.5945 0.1271 1.0
Br Br38 4 0.2869 0.0643 0.3749 1.0
N N39 4 0.0529 0.5100 0.3311 1.0
O O40 4 0.0194 0.1801 0.9867 1.0
O O41 4 0.0442 0.1680 0.3483 1.0
O O42 4 0.0873 0.5829 0.9593 1.0
O O43 4 0.3162 0.6083 0.2398 1.0
O O44 4 0.3285 0.1004 0.6961 1.0
]
|
[0.187,0.378,0.49,0.401,0.403,0.437,0.684,0.491,0.547,0.39,0.16,0.81,0.304,0.281,0.496,0.55,0.215,0.399,0.304,0.234,1.0,0.522,0.499,0.447,0.359,0.358,0.355,0.351,0.347,0.346,0.332,0.31,0.301,0.282,0.277,0.271,0.258,0.241,0.239,0.239]
|
COD
|
2216054
|
C14H15N3O6
|
data_[H60C56N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2175]
_cell_length_b [7.3323]
_cell_length_c [17.7651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C14(NO2)3]
_chemical_formula_sum '[H60 C56 N12 O24]'
_cell_volume [1461.0468]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0033 0.7157 0.1878 1.0
H H1 4 0.0368 0.6909 0.8371 1.0
H H2 4 0.0379 0.0837 0.8284 1.0
H H3 4 0.0835 0.1231 0.6857 1.0
H H4 4 0.0949 0.6235 0.6946 1.0
H H5 4 0.1648 0.6925 0.4486 1.0
H H6 4 0.1699 0.2137 0.3867 1.0
H H7 4 0.2883 0.0400 0.6391 1.0
H H8 4 0.3044 0.5695 0.6761 1.0
H H9 4 0.3386 0.0283 0.3774 1.0
H H10 4 0.3486 0.0648 0.0625 1.0
H H11 4 0.3820 0.2266 0.3962 1.0
H H12 4 0.4519 0.6058 0.7676 1.0
H H13 4 0.4604 0.6680 0.4602 1.0
H H14 4 0.4644 0.0594 0.4147 1.0
C C15 4 0.0267 0.6688 0.6673 1.0
C C16 4 0.0290 0.2468 0.4575 1.0
C C17 4 0.0704 0.1740 0.5800 1.0
C C18 4 0.1443 0.2024 0.4361 1.0
C C19 4 0.2178 0.1403 0.4938 1.0
C C20 4 0.2656 0.6627 0.3742 1.0
C C21 4 0.3181 0.0481 0.7366 1.0
C C22 4 0.3816 0.5300 0.6669 1.0
C C23 4 0.3835 0.1017 0.4124 1.0
C C24 4 0.3874 0.5877 0.3608 1.0
C C25 4 0.4080 0.0508 0.0991 1.0
C C26 4 0.4139 0.5039 0.2921 1.0
C C27 4 0.4703 0.5526 0.7216 1.0
C C28 4 0.4773 0.6114 0.4147 1.0
N N29 4 0.0098 0.7327 0.9718 1.0
N N30 4 0.0348 0.1611 0.6513 1.0
N N31 4 0.1835 0.1256 0.5653 1.0
O O32 4 0.0562 0.6910 0.5893 1.0
O O33 4 0.2065 0.7306 0.3239 1.0
O O34 4 0.2310 0.1344 0.7562 1.0
O O35 4 0.2324 0.6512 0.4446 1.0
O O36 4 0.3317 0.0879 0.4857 1.0
O O37 4 0.3416 0.0026 0.6672 1.0
]
|
[0.279,0.704,0.583,0.244,0.209,0.565,0.601,0.408,0.465,0.517,0.454,0.565,0.589,0.276,0.825,0.189,0.536,0.279,0.424,0.955,1.0,0.804,0.706,0.698,0.667,0.664,0.649,0.639,0.582,0.543,0.521,0.489,0.488,0.486,0.481,0.478,0.472,0.47,0.45,0.447]
|
COD
|
2219436
|
C26H26N2O4
|
data_[H52C52N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5410]
_cell_length_b [6.6780]
_cell_length_c [18.4270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H13C13NO2]
_chemical_formula_sum '[H52 C52 N4 O8]'
_cell_volume [1026.1871]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0316 0.8060 0.7890 1.0
H H1 8 0.0356 0.3074 0.1022 1.0
H H2 8 0.1301 0.1969 0.9197 1.0
H H3 8 0.1990 0.3014 0.8099 1.0
H H4 4 0.0991 0.5000 0.2207 1.0
H H5 4 0.1100 0.0000 0.4030 1.0
H H6 4 0.1194 0.0000 0.5297 1.0
H H7 4 0.1376 0.5000 0.9844 1.0
H H8 4 0.2348 0.0000 0.0654 1.0
C C9 8 0.0762 0.3138 0.8947 1.0
C C10 8 0.0875 0.3104 0.8134 1.0
C C11 4 0.0021 0.5000 0.5384 1.0
C C12 4 0.0132 0.5000 0.7749 1.0
C C13 4 0.1391 0.5000 0.3557 1.0
C C14 4 0.1418 0.5000 0.4362 1.0
C C15 4 0.1512 0.5000 0.9335 1.0
C C16 4 0.1514 0.5000 0.5898 1.0
C C17 4 0.1573 0.5000 0.6703 1.0
C C18 4 0.2086 0.0000 0.4364 1.0
C C19 4 0.2146 0.0000 0.5130 1.0
N N20 4 0.0106 0.5000 0.6937 1.0
O O21 4 0.2160 0.0000 0.2848 1.0
O O22 4 0.2370 0.0000 0.6667 1.0
]
|
[0.805,0.394,0.439,0.503,0.445,0.556,0.622,0.805,0.8,0.789,0.592,0.756,0.817,0.836,0.416,0.275,0.708,0.797,0.934,0.817,1.0,0.707,0.691,0.548,0.537,0.484,0.438,0.42,0.374,0.341,0.33,0.324,0.291,0.269,0.257,0.253,0.249,0.234,0.233,0.231]
|
COD
|
2237219
|
C16H14N4O4
|
data_[H28C32N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2440]
_cell_length_b [10.2832]
_cell_length_c [11.1622]
_cell_angle_alpha [72.4750]
_cell_angle_beta [83.6630]
_cell_angle_gamma [70.4290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C8(NO)2]
_chemical_formula_sum '[H28 C32 N8 O8]'
_cell_volume [747.0463]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0859 0.8167 0.4959 1.0
H H1 2 0.1156 0.6007 0.4638 1.0
H H2 2 0.1223 0.2361 0.2589 1.0
H H3 2 0.1528 0.5278 0.8939 1.0
H H4 2 0.2281 0.7546 0.0965 1.0
H H5 2 0.2590 0.2843 0.9437 1.0
H H6 2 0.2710 0.9360 0.9622 1.0
H H7 2 0.2889 0.9534 0.5964 1.0
H H8 2 0.2891 0.6242 0.8485 1.0
H H9 2 0.3760 0.4631 0.9270 1.0
H H10 2 0.3811 0.7959 0.6813 1.0
H H11 2 0.3870 0.3742 0.5756 1.0
H H12 2 0.3923 0.1489 0.5761 1.0
H H13 2 0.4898 0.1026 0.3664 1.0
C C14 2 0.1148 0.8046 0.4159 1.0
C C15 2 0.1322 0.6764 0.3974 1.0
C C16 2 0.1392 0.1489 0.2433 1.0
C C17 2 0.1398 0.9196 0.3156 1.0
C C18 2 0.1754 0.6608 0.2765 1.0
C C19 2 0.1835 0.9016 0.1941 1.0
C C20 2 0.2004 0.7688 0.1758 1.0
C C21 2 0.2062 0.0252 0.0973 1.0
C C22 2 0.2820 0.5289 0.8644 1.0
C C23 2 0.2860 0.2565 0.8701 1.0
C C24 2 0.2894 0.1207 0.8710 1.0
C C25 2 0.3231 0.3508 0.7589 1.0
C C26 2 0.3302 0.0792 0.7602 1.0
C C27 2 0.3625 0.3105 0.6498 1.0
C C28 2 0.3659 0.1756 0.6503 1.0
C C29 2 0.3816 0.8934 0.6616 1.0
N N30 2 0.1201 0.0459 0.3407 1.0
N N31 2 0.1798 0.1471 0.1232 1.0
N N32 2 0.1950 0.5224 0.2573 1.0
N N33 2 0.2538 0.0167 0.9783 1.0
O O34 2 0.1791 0.4254 0.3484 1.0
O O35 2 0.2239 0.5096 0.1513 1.0
O O36 2 0.3236 0.4868 0.7514 1.0
O O37 2 0.3291 0.9427 0.7707 1.0
]
|
[0.304,0.29,0.185,0.306,0.279,0.604,0.3,0.119,0.522,0.507,0.344,0.59,0.521,0.212,0.487,0.255,0.55,0.402,0.313,0.275,1.0,0.471,0.301,0.27,0.223,0.207,0.132,0.127,0.126,0.125,0.117,0.114,0.108,0.098,0.089,0.079,0.073,0.062,0.061,0.06]
|
COD
|
2211108
|
C17H17BrO2S
|
data_[H68C68S4Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1973]
_cell_length_b [12.3023]
_cell_length_c [16.0999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C17SBrO2]
_chemical_formula_sum '[H68 C68 S4 Br4 O8]'
_cell_volume [1575.6985]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0099 0.1454 0.9608 1.0
H H1 4 0.0606 0.0849 0.8827 1.0
H H2 4 0.1085 0.7242 0.1829 1.0
H H3 4 0.1531 0.1318 0.1824 1.0
H H4 4 0.1713 0.1845 0.9294 1.0
H H5 4 0.1923 0.2274 0.5522 1.0
H H6 4 0.2201 0.6794 0.0610 1.0
H H7 4 0.2453 0.5595 0.4058 1.0
H H8 4 0.2631 0.7379 0.3793 1.0
H H9 4 0.3154 0.5437 0.7651 1.0
H H10 4 0.3638 0.1596 0.8071 1.0
H H11 4 0.4000 0.0709 0.2539 1.0
H H12 4 0.4301 0.6788 0.3676 1.0
H H13 4 0.4312 0.6932 0.8854 1.0
H H14 4 0.4466 0.2447 0.3707 1.0
H H15 4 0.4753 0.7231 0.7079 1.0
H H16 4 0.4898 0.0379 0.7354 1.0
C C17 4 0.1007 0.1656 0.6550 1.0
C C18 4 0.1041 0.1214 0.9377 1.0
C C19 4 0.1199 0.6520 0.1640 1.0
C C20 4 0.1259 0.0485 0.6404 1.0
C C21 4 0.1650 0.2479 0.6041 1.0
C C22 4 0.1835 0.6269 0.0959 1.0
C C23 4 0.1853 0.1480 0.1309 1.0
C C24 4 0.1890 0.5120 0.0828 1.0
C C25 4 0.2132 0.0428 0.0000 1.0
C C26 4 0.2512 0.0564 0.0899 1.0
C C27 4 0.2731 0.5489 0.4660 1.0
C C28 4 0.3529 0.5222 0.6438 1.0
C C29 4 0.3733 0.6253 0.5189 1.0
C C30 4 0.3861 0.7366 0.3980 1.0
C C31 4 0.3987 0.5068 0.7404 1.0
C C32 4 0.4155 0.6131 0.6083 1.0
C C33 4 0.4697 0.1950 0.8354 1.0
S S34 4 0.0625 0.5389 0.2116 1.0
Br Br35 4 0.2786 0.0393 0.4929 1.0
O O36 4 0.0310 0.1909 0.7116 1.0
O O37 4 0.4355 0.7166 0.4882 1.0
]
|
[0.197,0.283,0.298,0.63,0.508,0.296,0.29,0.3,0.5,0.327,0.516,0.538,0.358,0.436,0.601,0.346,0.249,0.508,0.447,0.263,1.0,0.762,0.721,0.533,0.504,0.43,0.371,0.353,0.352,0.348,0.283,0.282,0.28,0.271,0.271,0.269,0.227,0.221,0.209,0.204]
|
COD
|
2216889
|
C20H12ClCuF3N2O2S
|
data_[Cu4H48C80S4N8Cl4O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4610]
_cell_length_b [13.2380]
_cell_length_c [13.5205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12C20SN2ClO2F3]
_chemical_formula_sum '[Cu4 H48 C80 S4 N8 Cl4 O8 F12]'
_cell_volume [1922.3966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1424 0.0167 0.4277 1.0
H H1 4 0.0313 0.2356 0.1752 1.0
H H2 4 0.0619 0.0645 0.9623 1.0
H H3 4 0.0841 0.6654 0.1589 1.0
H H4 4 0.1079 0.6640 0.6465 1.0
H H5 4 0.2425 0.2243 0.2833 1.0
H H6 4 0.2994 0.0548 0.0992 1.0
H H7 4 0.3875 0.7059 0.7904 1.0
H H8 4 0.3888 0.5327 0.8213 1.0
H H9 4 0.4216 0.5474 0.0693 1.0
H H10 4 0.4631 0.2408 0.8997 1.0
H H11 4 0.4875 0.1309 0.1808 1.0
H H12 4 0.4902 0.5649 0.5875 1.0
C C13 4 0.0056 0.7017 0.8526 1.0
C C14 4 0.0138 0.7048 0.1148 1.0
C C15 4 0.0288 0.6925 0.6072 1.0
C C16 4 0.0716 0.1150 0.6796 1.0
C C17 4 0.0719 0.1336 0.9575 1.0
C C18 4 0.1307 0.6973 0.9221 1.0
C C19 4 0.1909 0.1766 0.0171 1.0
C C20 4 0.1984 0.2193 0.5036 1.0
C C21 4 0.2060 0.1259 0.7522 1.0
C C22 4 0.2069 0.7051 0.4517 1.0
C C23 4 0.2760 0.2110 0.7965 1.0
C C24 4 0.3032 0.1236 0.0870 1.0
C C25 4 0.3167 0.1693 0.5558 1.0
C C26 4 0.4030 0.1909 0.8637 1.0
C C27 4 0.4159 0.1689 0.1368 1.0
C C28 4 0.4222 0.0217 0.5822 1.0
C C29 4 0.4262 0.2238 0.6222 1.0
C C30 4 0.4298 0.0913 0.8711 1.0
C C31 4 0.4625 0.6718 0.8331 1.0
C C32 4 0.4627 0.5690 0.8517 1.0
S S33 4 0.2993 0.0202 0.7954 1.0
N N34 4 0.0969 0.1601 0.4384 1.0
N N35 4 0.3148 0.0686 0.5371 1.0
Cl Cl36 4 0.1592 0.0341 0.2544 1.0
O O37 4 0.0317 0.0264 0.6471 1.0
O O38 4 0.2014 0.6210 0.9703 1.0
F F39 4 0.1396 0.6228 0.4116 1.0
F F40 4 0.2796 0.6940 0.5629 1.0
F F41 4 0.2821 0.7078 0.4093 1.0
]
|
[0.23,0.274,0.271,0.175,0.24,0.238,0.449,0.265,0.519,0.504,0.462,0.25,0.303,0.438,0.115,0.867,0.567,0.112,0.423,0.575,1.0,0.195,0.182,0.167,0.128,0.118,0.106,0.106,0.1,0.095,0.092,0.092,0.087,0.084,0.084,0.083,0.071,0.068,0.066,0.065]
|
COD
|
2237284
|
C26H13N5O2
|
data_[H52C104N20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4916]
_cell_length_b [9.4321]
_cell_length_c [28.8093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C26N5O2]
_chemical_formula_sum '[H52 C104 N20 O8]'
_cell_volume [2025.0038]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0290 0.6220 0.3339 1.0
H H1 4 0.0640 0.0400 0.8989 1.0
H H2 4 0.1050 0.0807 0.2633 1.0
H H3 4 0.1280 0.0040 0.5507 1.0
H H4 4 0.1520 0.6680 0.1072 1.0
H H5 4 0.2150 0.1780 0.7728 1.0
H H6 4 0.2240 0.5280 0.4708 1.0
H H7 4 0.3690 0.1000 0.8448 1.0
H H8 4 0.3750 0.2080 0.1455 1.0
H H9 4 0.3750 0.6950 0.5176 1.0
H H10 4 0.4000 0.1200 0.7023 1.0
H H11 4 0.4090 0.2400 0.4083 1.0
H H12 4 0.4140 0.6420 0.9952 1.0
C C13 4 0.0963 0.6446 0.3640 1.0
C C14 4 0.1166 0.5533 0.4021 1.0
C C15 4 0.1383 0.6247 0.8272 1.0
C C16 4 0.1486 0.2412 0.5115 1.0
C C17 4 0.1658 0.7201 0.8684 1.0
C C18 4 0.1773 0.1157 0.2945 1.0
C C19 4 0.1842 0.0247 0.5824 1.0
C C20 4 0.1987 0.5751 0.1156 1.0
C C21 4 0.2047 0.5950 0.4437 1.0
C C22 4 0.2050 0.0229 0.3322 1.0
C C23 4 0.2352 0.2327 0.0573 1.0
C C24 4 0.2366 0.2459 0.7995 1.0
C C25 4 0.2367 0.7100 0.6867 1.0
C C26 4 0.2500 0.1661 0.5919 1.0
C C27 4 0.2575 0.6727 0.9111 1.0
C C28 4 0.2788 0.5444 0.1621 1.0
C C29 4 0.2794 0.7324 0.4494 1.0
C C30 4 0.2928 0.6472 0.1960 1.0
C C31 4 0.2933 0.0693 0.3745 1.0
C C32 4 0.3026 0.0910 0.0649 1.0
C C33 4 0.3245 0.1993 0.8412 1.0
C C34 4 0.3271 0.5278 0.9151 1.0
C C35 4 0.3302 0.1982 0.6381 1.0
C C36 4 0.3431 0.0977 0.6715 1.0
C C37 4 0.3523 0.2089 0.3786 1.0
C C38 4 0.3679 0.6194 0.2428 1.0
N N39 4 0.0775 0.2244 0.4749 1.0
N N40 4 0.1954 0.5953 0.6793 1.0
N N41 4 0.3548 0.5224 0.5690 1.0
N N42 4 0.3699 0.7338 0.9909 1.0
N N43 4 0.4265 0.6007 0.2806 1.0
O O44 4 0.0586 0.6659 0.7906 1.0
O O45 4 0.4138 0.0156 0.4510 1.0
]
|
[0.286,0.385,0.43,0.172,0.417,0.32,0.276,0.606,0.63,0.295,0.617,0.558,0.448,0.146,0.358,0.406,0.313,0.365,0.348,0.415,1.0,0.586,0.489,0.457,0.388,0.324,0.324,0.294,0.292,0.288,0.285,0.277,0.259,0.246,0.225,0.219,0.197,0.185,0.182,0.182]
|
COD
|
2206718
|
C4H16BiCl6N3
|
data_[Bi4H64C16N12Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8466]
_cell_length_b [13.6328]
_cell_length_c [15.6680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BiH16C4(NCl2)3]
_chemical_formula_sum '[Bi4 H64 C16 N12 Cl24]'
_cell_volume [1462.4249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.2037 0.5037 0.6225 1.0
H H1 4 0.0111 0.7248 0.1310 1.0
H H2 4 0.0235 0.4861 0.8862 1.0
H H3 4 0.0697 0.8440 0.2283 1.0
H H4 4 0.0734 0.3022 0.9617 1.0
H H5 4 0.0798 0.4109 0.3199 1.0
H H6 4 0.0824 0.8453 0.6961 1.0
H H7 4 0.0895 0.2371 0.8872 1.0
H H8 4 0.1303 0.2876 0.4137 1.0
H H9 4 0.1318 0.9568 0.5443 1.0
H H10 4 0.1366 0.9094 0.0595 1.0
H H11 4 0.1388 0.0357 0.1584 1.0
H H12 4 0.1723 0.2529 0.3268 1.0
H H13 4 0.1916 0.3319 0.8877 1.0
H H14 4 0.2090 0.8132 0.6172 1.0
H H15 4 0.2095 0.1454 0.6169 1.0
H H16 4 0.2126 0.0143 0.7084 1.0
C C17 4 0.0176 0.8600 0.1725 1.0
C C18 4 0.0915 0.8477 0.6344 1.0
C C19 4 0.1012 0.9540 0.6047 1.0
C C20 4 0.1815 0.9001 0.1176 1.0
N N21 4 0.0776 0.2729 0.3626 1.0
N N22 4 0.0830 0.3000 0.9044 1.0
N N23 4 0.2434 0.9959 0.1550 1.0
Cl Cl24 4 0.0007 0.8605 0.3981 1.0
Cl Cl25 4 0.0404 0.5977 0.4940 1.0
Cl Cl26 4 0.0508 0.6320 0.7359 1.0
Cl Cl27 4 0.1244 0.9061 0.8600 1.0
Cl Cl28 4 0.1301 0.6051 0.2578 1.0
Cl Cl29 4 0.1621 0.6345 0.0109 1.0
]
|
[0.597,0.387,0.459,0.515,0.24,0.204,0.459,0.157,0.378,0.378,0.24,0.157,0.386,0.125,0.29,0.316,0.326,0.317,0.435,0.349,1.0,0.797,0.657,0.652,0.631,0.605,0.603,0.593,0.59,0.577,0.571,0.57,0.551,0.519,0.494,0.48,0.468,0.457,0.453,0.446]
|
COD
|
2220472
|
C19H21BrO4
|
data_[H84C76Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.2734]
_cell_length_b [15.3432]
_cell_length_c [10.4381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C19BrO4]
_chemical_formula_sum '[H84 C76 Br4 O16]'
_cell_volume [1790.0834]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0226 0.0454 0.8923 1.0
H H1 4 0.0254 0.2083 0.6093 1.0
H H2 4 0.0499 0.6735 0.7377 1.0
H H3 4 0.0916 0.0596 0.4950 1.0
H H4 4 0.0923 0.0045 0.2087 1.0
H H5 4 0.1010 0.5741 0.2008 1.0
H H6 4 0.1025 0.5692 0.6102 1.0
H H7 4 0.1636 0.7263 0.4925 1.0
H H8 4 0.1643 0.6227 0.8398 1.0
H H9 4 0.2407 0.1538 0.1468 1.0
H H10 4 0.2487 0.0031 0.4906 1.0
H H11 4 0.2580 0.0547 0.1238 1.0
H H12 4 0.2796 0.6020 0.3903 1.0
H H13 4 0.3145 0.1257 0.0618 1.0
H H14 4 0.3469 0.7013 0.6787 1.0
H H15 4 0.4046 0.5917 0.0261 1.0
H H16 4 0.4095 0.2245 0.4983 1.0
H H17 4 0.4123 0.5090 0.5881 1.0
H H18 4 0.4313 0.1039 0.8751 1.0
H H19 4 0.4556 0.2410 0.6605 1.0
H H20 4 0.4850 0.6686 0.8954 1.0
C C21 4 0.0012 0.1544 0.5543 1.0
C C22 4 0.0613 0.5508 0.6663 1.0
C C23 4 0.0798 0.6171 0.7793 1.0
C C24 4 0.1074 0.1195 0.5302 1.0
C C25 4 0.1120 0.6715 0.0752 1.0
C C26 4 0.1492 0.6198 0.1964 1.0
C C27 4 0.1873 0.7384 0.0719 1.0
C C28 4 0.2235 0.1230 0.6653 1.0
C C29 4 0.2569 0.6360 0.3096 1.0
C C30 4 0.2950 0.1112 0.1393 1.0
C C31 4 0.2974 0.7457 0.6841 1.0
C C32 4 0.3163 0.0042 0.5753 1.0
C C33 4 0.3225 0.0630 0.6799 1.0
C C34 4 0.3319 0.7029 0.3036 1.0
C C35 4 0.4099 0.5525 0.0964 1.0
C C36 4 0.4256 0.0643 0.8052 1.0
C C37 4 0.4788 0.2253 0.5863 1.0
C C38 4 0.4802 0.5077 0.6725 1.0
C C39 4 0.4881 0.0510 0.2772 1.0
Br Br40 4 0.1415 0.1929 0.3979 1.0
O O41 4 0.0158 0.5874 0.8588 1.0
O O42 4 0.2334 0.1759 0.7565 1.0
O O43 4 0.4018 0.1100 0.2666 1.0
O O44 4 0.4369 0.7122 0.4207 1.0
]
|
[0.291,0.323,0.485,0.43,0.321,0.332,0.316,0.415,0.413,0.403,0.599,0.571,0.407,0.561,0.822,0.25,0.274,0.411,0.383,0.33,1.0,0.886,0.795,0.715,0.645,0.604,0.596,0.593,0.567,0.541,0.501,0.459,0.455,0.452,0.443,0.439,0.434,0.428,0.411,0.387]
|
COD
|
2013736
|
C16H14N4
|
data_[H56C64N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1835]
_cell_length_b [7.8999]
_cell_length_c [19.1227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7(C4N)2]
_chemical_formula_sum '[H56 C64 N16]'
_cell_volume [1305.7129]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0258 0.6042 0.9289 1.0
H H1 4 0.0338 0.1821 0.9162 1.0
H H2 4 0.0738 0.6190 0.2912 1.0
H H3 4 0.1130 0.1260 0.1560 1.0
H H4 4 0.1136 0.0810 0.0446 1.0
H H5 4 0.1437 0.6727 0.1863 1.0
H H6 4 0.2452 0.0639 0.4772 1.0
H H7 4 0.2735 0.1087 0.9099 1.0
H H8 4 0.3160 0.7288 0.8735 1.0
H H9 4 0.3454 0.5857 0.7714 1.0
H H10 4 0.4265 0.1107 0.7565 1.0
H H11 4 0.4532 0.6706 0.6116 1.0
H H12 4 0.4634 0.5520 0.0700 1.0
H H13 4 0.4783 0.1086 0.0499 1.0
C C14 4 0.0033 0.6755 0.2489 1.0
C C15 4 0.0445 0.7077 0.1876 1.0
C C16 4 0.0598 0.2086 0.8729 1.0
C C17 4 0.1146 0.6511 0.9664 1.0
C C18 4 0.1438 0.2266 0.2511 1.0
C C19 4 0.2010 0.1647 0.8680 1.0
C C20 4 0.2300 0.6240 0.5417 1.0
C C21 4 0.2436 0.5498 0.9946 1.0
C C22 4 0.3189 0.2215 0.1731 1.0
C C23 4 0.3347 0.1400 0.1101 1.0
C C24 4 0.3659 0.7186 0.5736 1.0
C C25 4 0.3713 0.6185 0.0493 1.0
C C26 4 0.4102 0.7393 0.8625 1.0
C C27 4 0.4277 0.6559 0.8018 1.0
C C28 4 0.4379 0.1723 0.7154 1.0
C C29 4 0.4689 0.1624 0.0931 1.0
N N30 4 0.1055 0.6879 0.4882 1.0
N N31 4 0.1819 0.1918 0.1883 1.0
N N32 4 0.2117 0.0377 0.0647 1.0
N N33 4 0.2454 0.1951 0.8088 1.0
]
|
[0.217,0.245,0.356,0.245,0.206,0.543,0.287,0.25,0.258,0.614,0.273,0.523,0.302,0.668,0.52,0.532,0.436,0.402,0.418,0.288,1.0,0.887,0.611,0.382,0.359,0.342,0.324,0.305,0.279,0.207,0.204,0.201,0.198,0.186,0.179,0.154,0.15,0.144,0.135,0.117]
|
COD
|
2214242
|
C13H14O4
|
data_[H56C52O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.6504]
_cell_length_b [5.5565]
_cell_length_c [17.5687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C13O4]
_chemical_formula_sum '[H56 C52 O16]'
_cell_volume [1151.0192]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0028 0.1299 0.2252 1.0
H H1 4 0.0247 0.0431 0.6523 1.0
H H2 4 0.0782 0.0144 0.1047 1.0
H H3 4 0.1215 0.5391 0.9868 1.0
H H4 4 0.1223 0.2339 0.5965 1.0
H H5 4 0.1705 0.5781 0.8801 1.0
H H6 4 0.1707 0.7174 0.3164 1.0
H H7 4 0.2147 0.7067 0.6385 1.0
H H8 4 0.2867 0.7116 0.5132 1.0
H H9 4 0.3163 0.5599 0.4534 1.0
H H10 4 0.3628 0.5285 0.1866 1.0
H H11 4 0.4099 0.1315 0.3899 1.0
H H12 4 0.4418 0.1269 0.5650 1.0
H H13 4 0.4659 0.0708 0.1666 1.0
C C14 4 0.0001 0.6995 0.8812 1.0
C C15 4 0.0524 0.6496 0.3441 1.0
C C16 4 0.1010 0.1765 0.1318 1.0
C C17 4 0.1643 0.7483 0.3680 1.0
C C18 4 0.1931 0.1016 0.9587 1.0
C C19 4 0.2034 0.1571 0.2340 1.0
C C20 4 0.2548 0.6116 0.4568 1.0
C C21 4 0.2838 0.6910 0.6989 1.0
C C22 4 0.2969 0.5110 0.7594 1.0
C C23 4 0.3725 0.6520 0.2274 1.0
C C24 4 0.4001 0.0108 0.3481 1.0
C C25 4 0.4740 0.6764 0.3147 1.0
C C26 4 0.4883 0.6438 0.8752 1.0
O O27 4 0.0814 0.0858 0.8898 1.0
O O28 4 0.0819 0.6582 0.9799 1.0
O O29 4 0.2100 0.2218 0.7948 1.0
O O30 4 0.2314 0.2276 0.5111 1.0
]
|
[0.385,0.275,0.365,0.559,0.564,0.753,0.759,0.248,0.14,0.399,0.173,0.19,0.551,0.637,0.275,0.376,0.574,0.191,0.551,0.462,1.0,0.593,0.572,0.47,0.442,0.434,0.414,0.393,0.27,0.257,0.254,0.236,0.185,0.16,0.149,0.149,0.13,0.121,0.12,0.106]
|
COD
|
2012013
|
C6H8O5
|
data_[H32C24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [13.4870]
_cell_length_b [3.6470]
_cell_length_c [16.9268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H8C6O5]
_chemical_formula_sum '[H32 C24 O20]'
_cell_volume [648.9975]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0480 0.2210 0.7500 1.0
H H1 4 0.0751 0.3809 0.3765 1.0
H H2 4 0.2049 0.1273 0.2357 1.0
H H3 4 0.2140 0.1569 0.6147 1.0
H H4 4 0.2850 0.3549 0.3957 1.0
H H5 4 0.2910 0.4655 0.0300 1.0
H H6 4 0.4235 0.1621 0.2964 1.0
H H7 4 0.4410 0.2620 0.6920 1.0
C C8 4 0.0622 0.1459 0.4654 1.0
C C9 4 0.0661 0.0535 0.1029 1.0
C C10 4 0.1276 0.0931 0.5682 1.0
C C11 4 0.3720 0.4139 0.4379 1.0
C C12 4 0.4317 0.4680 0.0359 1.0
C C13 4 0.4393 0.3815 0.4011 1.0
O O14 4 0.1267 0.2889 0.4336 1.0
O O15 4 0.1273 0.1076 0.2047 1.0
O O16 4 0.3684 0.4354 0.0757 1.0
O O17 4 0.3741 0.2709 0.3020 1.0
O O18 2 0.0000 0.3507 0.7500 1.0
O O19 2 0.5000 0.1120 0.7500 1.0
]
|
[0.569,0.456,0.295,0.295,0.578,0.74,0.617,0.251,0.9,0.116,0.578,0.619,0.405,0.923,0.181,0.63,0.885,0.327,0.296,0.561,1.0,0.857,0.842,0.759,0.724,0.685,0.34,0.316,0.313,0.31,0.306,0.294,0.285,0.282,0.258,0.253,0.243,0.242,0.216,0.205]
|
COD
|
2020814
|
C14H21NO4
|
data_[H42C28N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.7007]
_cell_length_b [6.3466]
_cell_length_c [13.3458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H21C14NO4]
_chemical_formula_sum '[H42 C28 N2 O8]'
_cell_volume [725.2080]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0108 0.4551 0.0186 1.0
H H1 2 0.0230 0.2215 0.6754 1.0
H H2 2 0.0277 0.5522 0.4096 1.0
H H3 2 0.0472 0.5061 0.2971 1.0
H H4 2 0.0488 0.9486 0.2105 1.0
H H5 2 0.1455 0.9801 0.4345 1.0
H H6 2 0.1541 0.1004 0.2862 1.0
H H7 2 0.1675 0.5571 0.0001 1.0
H H8 2 0.1710 0.3522 0.0661 1.0
H H9 2 0.1917 0.0616 0.1771 1.0
H H10 2 0.1986 0.8042 0.5157 1.0
H H11 2 0.2277 0.7714 0.8197 1.0
H H12 2 0.2756 0.2987 0.8437 1.0
H H13 2 0.2758 0.9891 0.6967 1.0
H H14 2 0.3043 0.4715 0.4683 1.0
H H15 2 0.3237 0.9327 0.4701 1.0
H H16 2 0.3238 0.4254 0.3558 1.0
H H17 2 0.4067 0.7372 0.8630 1.0
H H18 2 0.4322 0.2998 0.9244 1.0
H H19 2 0.4337 0.5885 0.4216 1.0
H H20 2 0.4347 0.8633 0.7105 1.0
C C21 2 0.0516 0.6132 0.3483 1.0
C C22 2 0.1176 0.4830 0.0483 1.0
C C23 2 0.1535 0.9980 0.2331 1.0
C C24 2 0.2145 0.7079 0.3700 1.0
C C25 2 0.2212 0.8716 0.4556 1.0
C C26 2 0.2580 0.8133 0.2738 1.0
C C27 2 0.2675 0.6604 0.1877 1.0
C C28 2 0.3223 0.0127 0.9141 1.0
C C29 2 0.3281 0.8412 0.8369 1.0
C C30 2 0.3297 0.5321 0.4074 1.0
C C31 2 0.3674 0.2171 0.8721 1.0
C C32 2 0.3693 0.9519 0.7447 1.0
C C33 2 0.4541 0.3267 0.7122 1.0
C C34 2 0.4587 0.1519 0.7888 1.0
N N35 2 0.3866 0.5889 0.1592 1.0
O O36 2 0.1231 0.6094 0.1382 1.0
O O37 2 0.2874 0.9879 0.9970 1.0
O O38 2 0.3340 0.4043 0.6699 1.0
O O39 2 0.4119 0.9090 0.3053 1.0
]
|
[0.148,0.125,0.342,0.378,0.321,0.216,0.15,0.321,0.172,0.205,0.51,0.193,0.193,0.439,0.312,0.348,0.293,0.352,0.271,0.234,1.0,0.999,0.908,0.906,0.522,0.473,0.429,0.409,0.384,0.381,0.346,0.344,0.341,0.34,0.327,0.308,0.282,0.277,0.268,0.267]
|
COD
|
2203538
|
C8H20Cl4CuN2O4
|
data_[Cu2H40C16N4Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.1960]
_cell_length_b [7.2371]
_cell_length_c [7.5015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20C8N2(ClO)4]
_chemical_formula_sum '[Cu2 H40 C16 N4 Cl8 O8]'
_cell_volume [824.7035]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0375 0.5585 0.3699 1.0
H H2 4 0.0968 0.5229 0.9706 1.0
H H3 4 0.1219 0.1773 0.4118 1.0
H H4 4 0.2185 0.6403 0.8440 1.0
H H5 4 0.2416 0.0526 0.2628 1.0
H H6 4 0.2469 0.5267 0.1283 1.0
H H7 4 0.2689 0.1677 0.5482 1.0
H H8 4 0.3647 0.6432 0.9887 1.0
H H9 4 0.3845 0.0354 0.4108 1.0
H H10 4 0.3939 0.0086 0.6024 1.0
C C11 4 0.0693 0.0259 0.2115 1.0
C C12 4 0.1235 0.0483 0.3767 1.0
C C13 4 0.2163 0.5081 0.8648 1.0
C C14 4 0.2709 0.0357 0.5260 1.0
N N15 4 0.3625 0.5214 0.0049 1.0
Cl Cl16 4 0.3511 0.5335 0.4703 1.0
Cl Cl17 4 0.4810 0.2117 0.2224 1.0
O O18 4 0.0116 0.5714 0.2734 1.0
O O19 4 0.1003 0.5334 0.5742 1.0
]
|
[0.328,0.26,0.539,0.38,0.715,0.294,0.188,0.882,0.201,0.899,0.951,0.577,0.788,0.294,0.733,0.935,0.129,0.495,0.558,0.148,1.0,0.839,0.79,0.747,0.674,0.674,0.662,0.581,0.52,0.508,0.504,0.49,0.469,0.468,0.464,0.439,0.395,0.382,0.347,0.342]
|
COD
|
1567607
|
C4H6ClN3O2
|
data_[H24C16N12Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3498]
_cell_length_b [9.8991]
_cell_length_c [11.5969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C4N3ClO2]
_chemical_formula_sum '[H24 C16 N12 Cl4 O8]'
_cell_volume [701.3498]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0812 0.6422 0.4495 1.0
H H1 4 0.2056 0.5013 0.4846 1.0
H H2 4 0.2112 0.0082 0.5698 1.0
H H3 4 0.3395 0.6401 0.5109 1.0
H H4 4 0.4698 0.2022 0.1410 1.0
H H5 4 0.4880 0.1439 0.3433 1.0
C C6 4 0.1473 0.5133 0.2357 1.0
C C7 4 0.2176 0.5930 0.4552 1.0
C C8 4 0.2514 0.5303 0.1478 1.0
C C9 4 0.4252 0.6454 0.3072 1.0
N N10 4 0.0549 0.5544 0.7748 1.0
N N11 4 0.2577 0.5862 0.3353 1.0
N N12 4 0.4236 0.6130 0.1945 1.0
Cl Cl13 4 0.2483 0.2259 0.4250 1.0
O O14 4 0.1250 0.6214 0.8658 1.0
O O15 4 0.1484 0.5401 0.6952 1.0
]
|
[0.342,0.325,0.325,0.286,0.338,0.286,0.338,0.35,0.433,0.471,0.683,0.433,0.349,0.603,0.199,0.636,0.289,0.371,0.542,0.505,1.0,0.669,0.651,0.633,0.582,0.55,0.513,0.414,0.319,0.3,0.3,0.283,0.257,0.255,0.249,0.243,0.241,0.239,0.237,0.235]
|
COD
|
2216449
|
C6H8N6
|
data_[H64C48N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.7850]
_cell_length_b [7.5085]
_cell_length_c [14.4580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.2660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4(CN)3]
_chemical_formula_sum '[H64 C48 N48]'
_cell_volume [1589.4504]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0677 0.2223 0.3834 1.0
H H1 8 0.0743 0.4477 0.7923 1.0
H H2 8 0.0760 0.0294 0.4346 1.0
H H3 8 0.1581 0.3162 0.8572 1.0
H H4 8 0.1606 0.6824 0.5882 1.0
H H5 8 0.1617 0.4908 0.3164 1.0
H H6 8 0.1627 0.1553 0.5101 1.0
H H7 8 0.2243 0.7662 0.7161 1.0
C C8 8 0.0735 0.7752 0.0286 1.0
C C9 8 0.0812 0.3389 0.6707 1.0
C C10 8 0.0970 0.1516 0.4581 1.0
C C11 8 0.0989 0.2049 0.1311 1.0
C C12 8 0.1224 0.4091 0.7949 1.0
C C13 8 0.1783 0.0655 0.3160 1.0
N N14 8 0.0071 0.3240 0.9234 1.0
N N15 8 0.0125 0.7511 0.5155 1.0
N N16 8 0.0981 0.1153 0.2075 1.0
N N17 8 0.1330 0.7194 0.1449 1.0
N N18 8 0.1691 0.7420 0.6469 1.0
N N19 8 0.2439 0.9863 0.9109 1.0
]
|
[0.491,0.702,0.218,0.199,0.933,0.861,0.297,0.61,0.4,0.7,0.579,0.554,0.752,0.923,0.404,0.706,0.27,0.648,0.196,0.734,1.0,0.73,0.629,0.543,0.448,0.387,0.322,0.231,0.208,0.183,0.153,0.149,0.138,0.131,0.126,0.112,0.109,0.095,0.087,0.086]
|
COD
|
2208197
|
C19H19ClN2O2S
|
data_[H38C38S2N4Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [13.2120]
_cell_length_b [5.7350]
_cell_length_c [13.2129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H19C19SN2ClO2]
_chemical_formula_sum '[H38 C38 S2 N4 Cl2 O4]'
_cell_volume [906.3898]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0122 0.2901 0.3233 1.0
H H1 2 0.0391 0.8941 0.1182 1.0
H H2 2 0.0422 0.5505 0.9793 1.0
H H3 2 0.0542 0.8115 0.8608 1.0
H H4 2 0.0722 0.2643 0.1710 1.0
H H5 2 0.1006 0.0981 0.3327 1.0
H H6 2 0.1202 0.2005 0.9395 1.0
H H7 2 0.1919 0.4284 0.9589 1.0
H H8 2 0.2212 0.5491 0.2864 1.0
H H9 2 0.2503 0.5374 0.4728 1.0
H H10 2 0.3546 0.4533 0.8108 1.0
H H11 2 0.3954 0.2917 0.0922 1.0
H H12 2 0.3968 0.1356 0.3434 1.0
H H13 2 0.4297 0.1197 0.5298 1.0
H H14 2 0.4345 0.4958 0.7525 1.0
H H15 2 0.4375 0.7707 0.9272 1.0
H H16 2 0.4535 0.5361 0.1096 1.0
H H17 2 0.4602 0.3922 0.2132 1.0
H H18 2 0.4842 0.4277 0.8793 1.0
C C19 2 0.0047 0.1961 0.1702 1.0
C C20 2 0.0241 0.1484 0.2897 1.0
C C21 2 0.0256 0.4956 0.9044 1.0
C C22 2 0.0544 0.4633 0.7079 1.0
C C23 2 0.1198 0.3281 0.7946 1.0
C C24 2 0.1226 0.3536 0.9094 1.0
C C25 2 0.1690 0.1914 0.6545 1.0
C C26 2 0.1868 0.1697 0.7644 1.0
C C27 2 0.2623 0.6659 0.3355 1.0
C C28 2 0.2731 0.0136 0.8342 1.0
C C29 2 0.2795 0.6581 0.4464 1.0
C C30 2 0.3018 0.9404 0.6684 1.0
C C31 2 0.3054 0.8437 0.2983 1.0
C C32 2 0.3403 0.8319 0.5156 1.0
C C33 2 0.3674 0.0146 0.3694 1.0
C C34 2 0.3861 0.0064 0.4800 1.0
C C35 2 0.4261 0.5129 0.8208 1.0
C C36 2 0.4340 0.7656 0.8517 1.0
C C37 2 0.4588 0.3822 0.1401 1.0
S S38 2 0.0706 0.4023 0.5862 1.0
N N39 2 0.2236 0.0735 0.6031 1.0
N N40 2 0.3330 0.9037 0.7798 1.0
Cl Cl41 2 0.2811 0.8581 0.1582 1.0
O O42 2 0.2991 0.9745 0.9331 1.0
O O43 2 0.3647 0.8143 0.6298 1.0
]
|
[0.213,0.149,0.275,0.293,0.248,0.228,0.225,0.275,0.228,0.302,0.139,0.722,0.088,0.395,0.341,0.495,0.415,0.29,0.468,0.284,1.0,0.877,0.582,0.529,0.515,0.48,0.478,0.473,0.443,0.39,0.382,0.296,0.268,0.255,0.25,0.231,0.23,0.227,0.224,0.22]
|
COD
|
2230020
|
C19H19FN2
|
data_[H38C38N4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4226]
_cell_length_b [9.5572]
_cell_length_c [11.0351]
_cell_angle_alpha [105.4230]
_cell_angle_beta [105.6770]
_cell_angle_gamma [95.7810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C19N2F]
_chemical_formula_sum '[H38 C38 N4 F2]'
_cell_volume [810.0649]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0055 0.7431 0.9235 1.0
H H1 2 0.0278 0.7083 0.1573 1.0
H H2 2 0.0818 0.2009 0.4816 1.0
H H3 2 0.0973 0.4283 0.6351 1.0
H H4 2 0.1065 0.0487 0.7494 1.0
H H5 2 0.1489 0.5953 0.1893 1.0
H H6 2 0.2130 0.7316 0.1452 1.0
H H7 2 0.2620 0.5361 0.3863 1.0
H H8 2 0.2834 0.3861 0.1349 1.0
H H9 2 0.2930 0.8685 0.9804 1.0
H H10 2 0.3095 0.8354 0.8347 1.0
H H11 2 0.3118 0.6037 0.5436 1.0
H H12 2 0.3320 0.0023 0.9247 1.0
H H13 2 0.3461 0.2428 0.0643 1.0
H H14 2 0.3751 0.1180 0.2971 1.0
H H15 2 0.4341 0.3274 0.2184 1.0
H H16 2 0.4501 0.6190 0.4707 1.0
H H17 2 0.4826 0.1278 0.7409 1.0
H H18 2 0.4940 0.3511 0.8955 1.0
C C19 2 0.0286 0.9835 0.7666 1.0
C C20 2 0.0323 0.1957 0.1294 1.0
C C21 2 0.0858 0.8963 0.8462 1.0
C C22 2 0.1423 0.0252 0.2874 1.0
C C23 2 0.1442 0.6988 0.1948 1.0
C C24 2 0.1660 0.2313 0.5653 1.0
C C25 2 0.1740 0.3655 0.6562 1.0
C C26 2 0.2035 0.2014 0.1795 1.0
C C27 2 0.2094 0.7917 0.3355 1.0
C C28 2 0.2585 0.1151 0.2606 1.0
C C29 2 0.2703 0.9911 0.5098 1.0
C C30 2 0.2713 0.9010 0.9013 1.0
C C31 2 0.2802 0.1403 0.5954 1.0
C C32 2 0.2859 0.7613 0.4487 1.0
C C33 2 0.2952 0.4060 0.7774 1.0
C C34 2 0.3276 0.2979 0.1464 1.0
C C35 2 0.3314 0.6176 0.4636 1.0
C C36 2 0.4030 0.1881 0.7196 1.0
C C37 2 0.4109 0.3201 0.8112 1.0
N N38 2 0.1998 0.9399 0.3750 1.0
N N39 2 0.3229 0.8842 0.5561 1.0
F F40 2 0.2995 0.5351 0.8685 1.0
]
|
[0.321,0.364,0.267,0.293,0.487,0.361,0.276,0.261,0.552,0.265,0.35,0.579,0.265,0.553,0.538,0.21,0.148,0.502,0.195,0.175,1.0,0.975,0.795,0.672,0.587,0.565,0.563,0.493,0.403,0.396,0.395,0.385,0.37,0.346,0.341,0.324,0.319,0.308,0.298,0.294]
|
COD
|
2241362
|
C16H20Cl4HgN2O2
|
data_[Hg8H160C128N16Cl32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [19.9231]
_cell_length_b [15.3515]
_cell_length_c [13.7587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [HgH20C16N2(Cl2O)2]
_chemical_formula_sum '[Hg8 H160 C128 N16 Cl32 O16]'
_cell_volume [4208.0911]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.0000 0.2484 0.8559 1.0
H H1 16 0.0742 0.0600 0.6628 1.0
H H2 16 0.0811 0.0250 0.3996 1.0
H H3 16 0.0943 0.2240 0.1300 1.0
H H4 16 0.0962 0.0275 0.2878 1.0
H H5 16 0.1152 0.2300 0.0297 1.0
H H6 16 0.1175 0.0654 0.0971 1.0
H H7 16 0.1410 0.2125 0.6110 1.0
H H8 16 0.1603 0.1454 0.3606 1.0
H H9 16 0.1995 0.0397 0.8835 1.0
H H10 16 0.2423 0.2481 0.8784 1.0
C C11 16 0.0992 0.0071 0.6542 1.0
C C12 16 0.1622 0.4188 0.6053 1.0
C C13 16 0.1706 0.0284 0.6345 1.0
C C14 16 0.1810 0.1678 0.1065 1.0
C C15 16 0.2048 0.1293 0.3696 1.0
C C16 16 0.2114 0.0189 0.1165 1.0
C C17 16 0.2220 0.0420 0.3722 1.0
C C18 16 0.2463 0.3069 0.6197 1.0
N N19 16 0.1294 0.2339 0.0907 1.0
Cl Cl20 16 0.1072 0.1729 0.8610 1.0
Cl Cl21 8 0.0000 0.1580 0.5025 1.0
Cl Cl22 8 0.0000 0.1610 0.2028 1.0
O O23 16 0.1887 0.1039 0.6228 1.0
]
|
[0.288,0.257,0.873,0.746,0.496,0.677,0.557,0.162,0.688,0.312,0.312,0.819,0.557,0.192,0.591,0.402,0.326,0.847,0.566,0.888,1.0,0.448,0.434,0.411,0.343,0.325,0.318,0.308,0.298,0.282,0.252,0.249,0.246,0.222,0.219,0.214,0.21,0.206,0.205,0.198]
|
COD
|
2020053
|
C6H18ClCoN6O4
|
data_[Co4H72C24N24Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.7500]
_cell_length_b [11.9500]
_cell_length_c [8.8560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CoH18C6N6ClO4]
_chemical_formula_sum '[Co4 H72 C24 N24 Cl4 O16]'
_cell_volume [1243.4931]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2439 0.8780 0.7169 1.0
H H1 4 0.0115 0.7114 0.3402 1.0
H H2 4 0.0269 0.2602 0.1510 1.0
H H3 4 0.0278 0.2556 0.6829 1.0
H H4 4 0.0298 0.7090 0.8325 1.0
H H5 4 0.0479 0.8815 0.6351 1.0
H H6 4 0.0487 0.8876 0.8011 1.0
H H7 4 0.0637 0.4294 0.2259 1.0
H H8 4 0.0692 0.4007 0.3874 1.0
H H9 4 0.1098 0.1056 0.2669 1.0
H H10 4 0.1243 0.7896 0.0189 1.0
H H11 4 0.1360 0.1755 0.4180 1.0
H H12 4 0.1503 0.5843 0.7143 1.0
H H13 4 0.1671 0.1781 0.0390 1.0
H H14 4 0.1675 0.6655 0.5714 1.0
H H15 4 0.1854 0.4188 0.0324 1.0
H H16 4 0.1948 0.9550 0.9611 1.0
H H17 4 0.2070 0.6281 0.9468 1.0
H H18 4 0.2385 0.7928 0.1182 1.0
C C19 4 0.0438 0.2669 0.2602 1.0
C C20 4 0.0525 0.7293 0.7284 1.0
C C21 4 0.1312 0.1801 0.3066 1.0
C C22 4 0.1577 0.6634 0.6824 1.0
C C23 4 0.2084 0.7938 0.0139 1.0
C C24 4 0.2453 0.1946 0.0740 1.0
N N25 4 0.0796 0.8521 0.7200 1.0
N N26 4 0.0915 0.3790 0.2935 1.0
N N27 4 0.2279 0.0365 0.6893 1.0
N N28 4 0.2413 0.8703 0.4941 1.0
N N29 4 0.2434 0.2163 0.2418 1.0
N N30 4 0.2437 0.8989 0.9362 1.0
Cl Cl31 2 0.0000 0.0129 0.0000 1.0
Cl Cl32 2 0.0000 0.5029 0.0000 1.0
O O33 4 0.1360 0.0747 0.6474 1.0
O O34 4 0.1508 0.8616 0.4255 1.0
O O35 4 0.1684 0.3839 0.5810 1.0
O O36 4 0.1906 0.5976 0.2855 1.0
]
|
[0.356,0.744,0.744,0.533,0.533,0.223,0.201,0.199,0.201,0.199,0.479,0.235,0.631,0.235,0.452,0.635,0.493,0.479,0.599,0.6,1.0,0.829,0.752,0.698,0.668,0.599,0.581,0.573,0.564,0.561,0.497,0.444,0.442,0.441,0.441,0.428,0.423,0.421,0.412,0.411]
|
COD
|
2008835
|
C15H16O3
|
data_[H64C60O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6650]
_cell_length_b [9.3650]
_cell_length_c [17.2144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16(C5O)3]
_chemical_formula_sum '[H64 C60 O12]'
_cell_volume [1313.5634]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0443 0.7121 0.6295 1.0
H H1 4 0.0781 0.0997 0.6533 1.0
H H2 4 0.0990 0.1333 0.0046 1.0
H H3 4 0.1320 0.5115 0.3987 1.0
H H4 4 0.1415 0.0345 0.4146 1.0
H H5 4 0.1716 0.5285 0.2089 1.0
H H6 4 0.1917 0.2203 0.5261 1.0
H H7 4 0.2001 0.1306 0.1713 1.0
H H8 4 0.2454 0.0389 0.8499 1.0
H H9 4 0.2779 0.6111 0.8729 1.0
H H10 4 0.3189 0.5511 0.4309 1.0
H H11 4 0.3709 0.5135 0.6293 1.0
H H12 4 0.4359 0.1931 0.5014 1.0
H H13 4 0.4524 0.7460 0.3301 1.0
H H14 4 0.4992 0.1889 0.9511 1.0
H H15 4 0.4994 0.7040 0.7095 1.0
C C16 4 0.0063 0.2169 0.4134 1.0
C C17 4 0.0547 0.0879 0.3731 1.0
C C18 4 0.1021 0.5015 0.1536 1.0
C C19 4 0.1092 0.1230 0.3001 1.0
C C20 4 0.1245 0.6567 0.0563 1.0
C C21 4 0.1443 0.2112 0.9821 1.0
C C22 4 0.2228 0.0260 0.2773 1.0
C C23 4 0.2401 0.0209 0.9038 1.0
C C24 4 0.2510 0.0532 0.2037 1.0
C C25 4 0.2772 0.1542 0.9531 1.0
C C26 4 0.2971 0.5902 0.8241 1.0
C C27 4 0.3531 0.5326 0.6786 1.0
C C28 4 0.4012 0.6760 0.7983 1.0
C C29 4 0.4180 0.2236 0.9702 1.0
C C30 4 0.4289 0.6465 0.7262 1.0
O O31 4 0.0542 0.2282 0.2591 1.0
O O32 4 0.1728 0.7033 0.0042 1.0
O O33 4 0.1817 0.5337 0.0942 1.0
]
|
[0.261,0.273,0.324,0.185,0.325,0.121,0.323,0.477,0.243,0.161,0.266,0.21,0.254,0.252,0.413,0.174,0.346,0.473,0.907,0.573,1.0,0.83,0.535,0.521,0.477,0.395,0.389,0.312,0.262,0.25,0.234,0.215,0.204,0.195,0.176,0.167,0.15,0.138,0.132,0.13]
|
COD
|
2218447
|
C18H26O7
|
data_[H104C72O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [18.2300]
_cell_length_b [8.0780]
_cell_length_c [13.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H26C18O7]
_chemical_formula_sum '[H104 C72 O28]'
_cell_volume [1794.7120]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0071 0.8813 0.2499 1.0
H H1 4 0.0183 0.9075 0.0893 1.0
H H2 4 0.0214 0.1488 0.7204 1.0
H H3 4 0.0252 0.2192 0.2183 1.0
H H4 4 0.0433 0.5570 0.9330 1.0
H H5 4 0.0583 0.1207 0.8470 1.0
H H6 4 0.0766 0.6225 0.6914 1.0
H H7 4 0.0826 0.3549 0.6320 1.0
H H8 4 0.0857 0.5188 0.1179 1.0
H H9 4 0.0900 0.1376 0.0963 1.0
H H10 4 0.0909 0.9490 0.5915 1.0
H H11 4 0.0969 0.8190 0.1814 1.0
H H12 4 0.0974 0.4807 0.3626 1.0
H H13 4 0.1040 0.4934 0.7861 1.0
H H14 4 0.1211 0.5723 0.5372 1.0
H H15 4 0.1347 0.5310 0.9890 1.0
H H16 4 0.1379 0.9189 0.0279 1.0
H H17 4 0.1404 0.8623 0.7923 1.0
H H18 4 0.1609 0.0999 0.2157 1.0
H H19 4 0.1779 0.3464 0.7150 1.0
H H20 4 0.2015 0.1746 0.0357 1.0
H H21 4 0.2079 0.8786 0.1469 1.0
H H22 4 0.2218 0.6976 0.7680 1.0
H H23 4 0.2275 0.5229 0.1975 1.0
H H24 4 0.2391 0.9364 0.9811 1.0
H H25 4 0.2491 0.8537 0.3876 1.0
C C26 4 0.0079 0.1292 0.7784 1.0
C C27 4 0.0403 0.9717 0.2434 1.0
C C28 4 0.0676 0.9239 0.1597 1.0
C C29 4 0.1182 0.9540 0.4402 1.0
C C30 4 0.1218 0.5502 0.7392 1.0
C C31 4 0.1239 0.0503 0.1453 1.0
C C32 4 0.1333 0.4202 0.6675 1.0
C C33 4 0.1486 0.4820 0.3630 1.0
C C34 4 0.1506 0.5013 0.2639 1.0
C C35 4 0.1529 0.4846 0.5803 1.0
C C36 4 0.1756 0.9678 0.0983 1.0
C C37 4 0.1963 0.6591 0.8122 1.0
C C38 4 0.2005 0.9669 0.5381 1.0
C C39 4 0.2007 0.9842 0.6406 1.0
C C40 4 0.2121 0.4253 0.5608 1.0
C C41 4 0.2212 0.4649 0.4615 1.0
C C42 4 0.2261 0.5056 0.2630 1.0
C C43 4 0.2349 0.0832 0.0826 1.0
O O44 4 0.0540 0.9208 0.4431 1.0
O O45 4 0.0771 0.5102 0.1706 1.0
O O46 4 0.0891 0.5465 0.9916 1.0
O O47 4 0.1192 0.9851 0.3468 1.0
O O48 4 0.1296 0.9829 0.6491 1.0
O O49 4 0.1669 0.8026 0.8456 1.0
O O50 4 0.2272 0.5005 0.9735 1.0
]
|
[0.221,0.59,0.587,0.521,0.287,0.219,0.423,0.754,0.274,0.449,0.433,0.562,0.233,0.274,0.92,0.866,0.375,0.173,0.564,0.683,1.0,0.368,0.217,0.189,0.186,0.184,0.155,0.151,0.149,0.146,0.135,0.125,0.121,0.111,0.108,0.104,0.097,0.09,0.088,0.085]
|
COD
|
2203466
|
C6H12N2O
|
data_[H192C96N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3005]
_cell_length_b [18.5860]
_cell_length_c [12.2311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C6N2O]
_chemical_formula_sum '[H192 C96 N32 O16]'
_cell_volume [2831.3557]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0192 0.0272 0.6590 1.0
H H1 8 0.0192 0.3246 0.6226 1.0
H H2 8 0.0269 0.3338 0.0832 1.0
H H3 8 0.0393 0.4676 0.3932 1.0
H H4 8 0.0514 0.2689 0.4510 1.0
H H5 8 0.0538 0.0692 0.5864 1.0
H H6 8 0.0568 0.1668 0.2027 1.0
H H7 8 0.0619 0.1946 0.8919 1.0
H H8 8 0.0705 0.1414 0.1012 1.0
H H9 8 0.0748 0.2496 0.6431 1.0
H H10 8 0.0777 0.4240 0.8590 1.0
H H11 8 0.1131 0.2697 0.9000 1.0
H H12 8 0.1348 0.4321 0.3985 1.0
H H13 8 0.1444 0.4649 0.8172 1.0
H H14 8 0.1457 0.4894 0.6198 1.0
H H15 8 0.1747 0.0809 0.4191 1.0
H H16 8 0.1773 0.0261 0.5057 1.0
H H17 8 0.1982 0.4186 0.6083 1.0
H H18 8 0.1986 0.1843 0.1084 1.0
H H19 8 0.2070 0.3267 0.2918 1.0
H H20 8 0.2099 0.0821 0.0057 1.0
H H21 8 0.2201 0.2680 0.1245 1.0
H H22 8 0.2249 0.3885 0.0489 1.0
H H23 8 0.2410 0.3004 0.4263 1.0
C C24 8 0.0101 0.2774 0.5833 1.0
C C25 8 0.0109 0.2843 0.0528 1.0
C C26 8 0.0828 0.2410 0.9366 1.0
C C27 8 0.1025 0.2382 0.1433 1.0
C C28 8 0.1151 0.4718 0.4317 1.0
C C29 8 0.1362 0.4575 0.8892 1.0
C C30 8 0.1509 0.2350 0.2861 1.0
C C31 8 0.1649 0.2313 0.0882 1.0
C C32 8 0.1691 0.0398 0.7593 1.0
C C33 8 0.1776 0.4680 0.5783 1.0
C C34 8 0.2296 0.0056 0.8997 1.0
C C35 8 0.2375 0.4300 0.0116 1.0
N N36 8 0.0469 0.1775 0.1253 1.0
N N37 8 0.0694 0.0461 0.6566 1.0
N N38 8 0.1599 0.0352 0.4238 1.0
N N39 8 0.2059 0.2941 0.3410 1.0
O O40 8 0.1522 0.1905 0.3608 1.0
O O41 8 0.2190 0.0717 0.7249 1.0
]
|
[0.385,0.335,0.271,0.318,0.336,0.249,0.401,0.378,0.291,0.402,0.444,0.531,0.74,0.457,0.349,0.19,0.518,0.656,0.467,0.23,1.0,0.453,0.226,0.224,0.222,0.201,0.168,0.165,0.155,0.144,0.14,0.118,0.11,0.09,0.085,0.077,0.076,0.071,0.066,0.066]
|
COD
|
2014815
|
C8H12Cl2CuN8
|
data_[Cu2H24C16N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5240]
_cell_length_b [8.8550]
_cell_length_c [9.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12C8(N4Cl)2]
_chemical_formula_sum '[Cu2 H24 C16 N16 Cl4]'
_cell_volume [697.7116]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.1040 0.7443 0.2853 1.0
H H2 4 0.1985 0.0101 0.5697 1.0
H H3 4 0.3166 0.5355 0.2250 1.0
H H4 4 0.3884 0.1703 0.0323 1.0
H H5 4 0.4804 0.2114 0.4617 1.0
H H6 4 0.4955 0.1314 0.7005 1.0
C C7 4 0.0042 0.2167 0.2533 1.0
C C8 4 0.2953 0.0230 0.6416 1.0
C C9 4 0.3867 0.2260 0.4995 1.0
C C10 4 0.4008 0.1231 0.6253 1.0
N N11 4 0.0818 0.1132 0.1937 1.0
N N12 4 0.0994 0.2257 0.8728 1.0
N N13 4 0.2318 0.1046 0.2786 1.0
N N14 4 0.2378 0.2013 0.3826 1.0
Cl Cl15 4 0.2420 0.6196 0.5364 1.0
]
|
[0.311,0.262,0.177,0.341,0.12,0.49,0.683,0.643,0.416,0.54,0.545,0.663,0.357,0.651,0.154,0.517,0.652,0.402,0.298,0.525,1.0,0.806,0.626,0.563,0.527,0.465,0.447,0.422,0.411,0.408,0.39,0.384,0.383,0.38,0.353,0.332,0.322,0.321,0.32,0.298]
|
COD
|
2239465
|
C9H13N3O4
|
data_[H52C36N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1771]
_cell_length_b [8.9928]
_cell_length_c [21.1883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C9N3O4]
_chemical_formula_sum '[H52 C36 N12 O16]'
_cell_volume [1131.5769]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0181 0.1378 0.7814 1.0
H H1 4 0.0371 0.7021 0.8545 1.0
H H2 4 0.0447 0.6848 0.4588 1.0
H H3 4 0.0703 0.7134 0.1962 1.0
H H4 4 0.0913 0.2092 0.2583 1.0
H H5 4 0.1385 0.5532 0.8367 1.0
H H6 4 0.1546 0.5654 0.4234 1.0
H H7 4 0.1817 0.1149 0.4905 1.0
H H8 4 0.2240 0.5738 0.5003 1.0
H H9 4 0.2925 0.5989 0.6377 1.0
H H10 4 0.3555 0.6822 0.7807 1.0
H H11 4 0.4776 0.1395 0.8118 1.0
H H12 4 0.4850 0.0982 0.8843 1.0
C C13 4 0.0295 0.7376 0.7315 1.0
C C14 4 0.1718 0.6569 0.8478 1.0
C C15 4 0.1804 0.6309 0.4605 1.0
C C16 4 0.2298 0.7336 0.7911 1.0
C C17 4 0.3248 0.1460 0.5138 1.0
C C18 4 0.3625 0.7373 0.4589 1.0
C C19 4 0.4427 0.0912 0.5727 1.0
C C20 4 0.4510 0.5780 0.6513 1.0
C C21 4 0.4866 0.0809 0.1703 1.0
N N22 4 0.3534 0.6657 0.9092 1.0
N N23 4 0.3748 0.5189 0.1109 1.0
N N24 4 0.4455 0.2475 0.9939 1.0
O O25 4 0.1863 0.5721 0.0886 1.0
O O26 4 0.2928 0.6144 0.3103 1.0
O O27 4 0.3413 0.1701 0.1686 1.0
O O28 4 0.4991 0.0570 0.3365 1.0
]
|
[0.293,0.166,0.277,0.337,0.29,0.294,0.146,0.266,0.199,0.218,0.291,0.314,0.276,0.31,0.273,0.383,0.355,0.521,0.405,0.119,1.0,0.952,0.697,0.593,0.491,0.486,0.381,0.344,0.338,0.313,0.276,0.254,0.235,0.232,0.208,0.203,0.186,0.185,0.174,0.142]
|
COD
|
2203838
|
C12H16CoN2O6
|
data_[Co4H64C48N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5640]
_cell_length_b [6.3000]
_cell_length_c [14.5970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH16C12(NO3)2]
_chemical_formula_sum '[Co4 H64 C48 N8 O24]'
_cell_volume [1433.8200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2500 0.2500 0.0000 1.0
H H1 8 0.0134 0.2172 0.1479 1.0
H H2 8 0.0702 0.6101 0.1242 1.0
H H3 8 0.0740 0.4604 0.9435 1.0
H H4 8 0.1157 0.9511 0.1733 1.0
H H5 8 0.1290 0.1354 0.4246 1.0
H H6 8 0.1828 0.4220 0.7958 1.0
H H7 8 0.2090 0.6330 0.6550 1.0
H H8 8 0.2450 0.4510 0.6320 1.0
C C9 8 0.0030 0.0781 0.3706 1.0
C C10 8 0.0305 0.2808 0.6160 1.0
C C11 8 0.0563 0.3220 0.9251 1.0
C C12 8 0.0576 0.0792 0.6444 1.0
C C13 8 0.0885 0.0274 0.4134 1.0
C C14 8 0.2049 0.5450 0.8303 1.0
N N15 8 0.1156 0.1701 0.9394 1.0
O O16 8 0.2032 0.7093 0.7813 1.0
O O17 8 0.2211 0.4315 0.1092 1.0
O O18 8 0.2329 0.4700 0.4200 1.0
]
|
[0.707,0.317,0.479,0.332,0.826,0.246,0.817,0.866,0.562,0.387,0.598,0.483,0.878,0.387,0.478,0.782,0.656,0.921,0.492,0.669,1.0,0.992,0.966,0.524,0.498,0.451,0.393,0.372,0.366,0.362,0.352,0.342,0.301,0.298,0.276,0.229,0.226,0.196,0.194,0.188]
|
COD
|
2225976
|
C22H18BrNO3S2
|
data_[H72C88S8Br4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9026]
_cell_length_b [18.8211]
_cell_length_c [13.4816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C22S2BrNO3]
_chemical_formula_sum '[H72 C88 S8 Br4 N4 O12]'
_cell_volume [2001.8853]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0251 0.2274 0.1367 1.0
H H1 4 0.0709 0.6166 0.7387 1.0
H H2 4 0.0847 0.7269 0.5344 1.0
H H3 4 0.0965 0.0603 0.8990 1.0
H H4 4 0.1489 0.5635 0.3699 1.0
H H5 4 0.1787 0.0537 0.4692 1.0
H H6 4 0.2091 0.1288 0.6300 1.0
H H7 4 0.2259 0.5845 0.9089 1.0
H H8 4 0.2492 0.2436 0.2544 1.0
H H9 4 0.3087 0.7440 0.6526 1.0
H H10 4 0.3104 0.0104 0.0369 1.0
H H11 4 0.3170 0.1256 0.5360 1.0
H H12 4 0.3542 0.6143 0.0415 1.0
H H13 4 0.3692 0.1004 0.1499 1.0
H H14 4 0.3980 0.6053 0.5740 1.0
H H15 4 0.4009 0.1507 0.6383 1.0
H H16 4 0.4584 0.1320 0.7780 1.0
H H17 4 0.4919 0.1393 0.3144 1.0
C C18 4 0.0033 0.2368 0.2025 1.0
C C19 4 0.0397 0.5689 0.7377 1.0
C C20 4 0.0574 0.0362 0.8419 1.0
C C21 4 0.0636 0.7356 0.6004 1.0
C C22 4 0.0821 0.5216 0.8132 1.0
C C23 4 0.0870 0.5342 0.3256 1.0
C C24 4 0.1011 0.2387 0.8697 1.0
C C25 4 0.1376 0.2467 0.2724 1.0
C C26 4 0.1638 0.7411 0.2698 1.0
C C27 4 0.1837 0.5385 0.9022 1.0
C C28 4 0.1973 0.7459 0.6713 1.0
C C29 4 0.2217 0.0078 0.4763 1.0
C C30 4 0.3192 0.1190 0.6067 1.0
C C31 4 0.3237 0.5078 0.0660 1.0
C C32 4 0.3686 0.0005 0.0973 1.0
C C33 4 0.3799 0.5782 0.0870 1.0
C C34 4 0.4033 0.0541 0.1647 1.0
C C35 4 0.4217 0.5694 0.6200 1.0
C C36 4 0.4567 0.0312 0.7217 1.0
C C37 4 0.4708 0.5931 0.1729 1.0
C C38 4 0.4906 0.0389 0.2565 1.0
C C39 4 0.4926 0.0856 0.7917 1.0
S S40 4 0.0027 0.0622 0.2857 1.0
S S41 4 0.3308 0.7350 0.3636 1.0
Br Br42 4 0.2841 0.2219 0.9650 1.0
N N43 4 0.3667 0.0446 0.6310 1.0
O O44 4 0.2996 0.6699 0.4182 1.0
O O45 4 0.3135 0.7013 0.9237 1.0
O O46 4 0.4875 0.7338 0.3118 1.0
]
|
[0.272,0.294,0.446,0.302,0.272,0.592,0.298,0.316,0.393,0.436,0.342,0.268,0.163,0.175,0.378,0.214,0.257,0.453,0.244,0.554,1.0,0.93,0.4,0.355,0.338,0.323,0.318,0.256,0.251,0.213,0.205,0.2,0.197,0.197,0.195,0.178,0.16,0.154,0.153,0.146]
|
COD
|
2223333
|
C17H20N2O6
|
data_[H80C68N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4970]
_cell_length_b [17.4310]
_cell_length_c [13.0084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C17(NO3)2]
_chemical_formula_sum '[H80 C68 N8 O24]'
_cell_volume [1722.5969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0287 0.7019 0.7099 1.0
H H1 4 0.0441 0.6295 0.6436 1.0
H H2 4 0.0719 0.1264 0.7907 1.0
H H3 4 0.0819 0.6473 0.4461 1.0
H H4 4 0.0831 0.1597 0.5743 1.0
H H5 4 0.0879 0.7100 0.9791 1.0
H H6 4 0.0916 0.2441 0.5353 1.0
H H7 4 0.0969 0.5610 0.4174 1.0
H H8 4 0.1434 0.5781 0.9902 1.0
H H9 4 0.2058 0.5778 0.8007 1.0
H H10 4 0.2443 0.0316 0.0882 1.0
H H11 4 0.2635 0.6141 0.4631 1.0
H H12 4 0.2865 0.5057 0.3647 1.0
H H13 4 0.3542 0.6851 0.8984 1.0
H H14 4 0.3804 0.0674 0.7537 1.0
H H15 4 0.3910 0.0956 0.5758 1.0
H H16 4 0.3955 0.1655 0.9777 1.0
H H17 4 0.3974 0.7058 0.7375 1.0
H H18 4 0.4071 0.1297 0.4281 1.0
H H19 4 0.4960 0.2098 0.3510 1.0
C C20 4 0.0209 0.1986 0.5184 1.0
C C21 4 0.0337 0.6469 0.7103 1.0
C C22 4 0.1148 0.6069 0.1303 1.0
C C23 4 0.1384 0.6121 0.4164 1.0
C C24 4 0.1587 0.5853 0.2437 1.0
C C25 4 0.1714 0.5635 0.0651 1.0
C C26 4 0.2575 0.5203 0.2896 1.0
C C27 4 0.2712 0.0029 0.6114 1.0
C C28 4 0.3135 0.0236 0.7227 1.0
C C29 4 0.3208 0.0766 0.2764 1.0
C C30 4 0.3276 0.0512 0.5427 1.0
C C31 4 0.3550 0.1222 0.1071 1.0
C C32 4 0.3824 0.1345 0.2205 1.0
C C33 4 0.4176 0.1736 0.0536 1.0
C C34 4 0.4592 0.7491 0.7765 1.0
C C35 4 0.4764 0.2001 0.2759 1.0
C C36 4 0.4874 0.7368 0.3882 1.0
N N37 4 0.2934 0.0354 0.4398 1.0
N N38 4 0.3509 0.0886 0.3854 1.0
O O39 4 0.0149 0.6718 0.0924 1.0
O O40 4 0.0979 0.6329 0.3012 1.0
O O41 4 0.1807 0.6218 0.8103 1.0
O O42 4 0.2438 0.0167 0.2251 1.0
O O43 4 0.2688 0.0597 0.0469 1.0
O O44 4 0.4240 0.7155 0.9443 1.0
]
|
[0.284,0.329,0.376,0.178,0.261,0.34,0.314,0.342,0.17,0.506,0.722,0.584,0.28,0.663,0.454,0.6,0.277,0.29,0.392,0.24,1.0,0.694,0.32,0.286,0.256,0.236,0.219,0.199,0.16,0.155,0.14,0.129,0.116,0.113,0.101,0.097,0.096,0.087,0.085,0.084]
|
COD
|
2241225
|
C13H19N7S2Zn
|
data_[Zn4H76C52S8N28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1466]
_cell_length_b [13.9076]
_cell_length_c [14.1483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH19C13S2N7]
_chemical_formula_sum '[Zn4 H76 C52 S8 N28]'
_cell_volume [1743.6277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1698 0.2351 0.9700 1.0
H H1 4 0.0125 0.5537 0.3425 1.0
H H2 4 0.0700 0.2287 0.7350 1.0
H H3 4 0.0873 0.1381 0.6050 1.0
H H4 4 0.1065 0.5248 0.6712 1.0
H H5 4 0.1477 0.0542 0.2604 1.0
H H6 4 0.2018 0.6054 0.8812 1.0
H H7 4 0.2210 0.5063 0.1558 1.0
H H8 4 0.2804 0.7242 0.8215 1.0
H H9 4 0.3100 0.0417 0.9592 1.0
H H10 4 0.3259 0.6409 0.9954 1.0
H H11 4 0.3326 0.5545 0.3356 1.0
H H12 4 0.3580 0.7400 0.1767 1.0
H H13 4 0.3649 0.5619 0.9338 1.0
H H14 4 0.3661 0.6638 0.5204 1.0
H H15 4 0.3850 0.5903 0.6102 1.0
H H16 4 0.4021 0.0010 0.2639 1.0
H H17 4 0.4228 0.0947 0.3314 1.0
H H18 4 0.4745 0.5766 0.2212 1.0
H H19 4 0.4962 0.1725 0.8624 1.0
C C20 4 0.0928 0.0413 0.1841 1.0
C C21 4 0.1235 0.1712 0.7552 1.0
C C22 4 0.1331 0.1172 0.6765 1.0
C C23 4 0.1499 0.1048 0.1270 1.0
C C24 4 0.1596 0.7140 0.5796 1.0
C C25 4 0.2125 0.0315 0.7068 1.0
C C26 4 0.2646 0.0610 0.8872 1.0
C C27 4 0.2790 0.0029 0.8136 1.0
C C28 4 0.3073 0.6191 0.9256 1.0
C C29 4 0.3139 0.1191 0.1696 1.0
C C30 4 0.3989 0.6560 0.5961 1.0
C C31 4 0.4261 0.0683 0.2699 1.0
C C32 4 0.4940 0.7187 0.9033 1.0
S S33 4 0.0783 0.7043 0.1315 1.0
S S34 4 0.3587 0.1493 0.5013 1.0
N N35 4 0.0638 0.1553 0.0421 1.0
N N36 4 0.0898 0.6519 0.4997 1.0
N N37 4 0.1879 0.1442 0.8593 1.0
N N38 4 0.3111 0.7183 0.6264 1.0
N N39 4 0.3483 0.1807 0.1171 1.0
N N40 4 0.3516 0.6935 0.8747 1.0
N N41 4 0.4951 0.2052 0.1503 1.0
]
|
[0.159,0.292,0.213,0.317,0.159,0.253,0.366,0.257,0.502,0.653,0.39,0.519,0.605,0.442,0.508,0.449,0.499,0.311,0.745,0.309,1.0,0.935,0.61,0.595,0.518,0.486,0.419,0.417,0.377,0.374,0.369,0.364,0.349,0.343,0.342,0.321,0.315,0.298,0.278,0.262]
|
COD
|
2239360
|
C14H12N2O3
|
data_[H24C28N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3064]
_cell_length_b [9.1055]
_cell_length_c [9.7291]
_cell_angle_alpha [96.4700]
_cell_angle_beta [101.6800]
_cell_angle_gamma [109.8300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C14N2O3]
_chemical_formula_sum '[H24 C28 N4 O6]'
_cell_volume [584.6045]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0130 0.6934 0.1211 1.0
H H1 2 0.0632 0.3603 0.3919 1.0
H H2 2 0.0787 0.7356 0.8525 1.0
H H3 2 0.1136 0.2810 0.6569 1.0
H H4 2 0.1628 0.4115 0.0177 1.0
H H5 2 0.1675 0.2497 0.9379 1.0
H H6 2 0.1834 0.0182 0.1364 1.0
H H7 2 0.2030 0.5210 0.8090 1.0
H H8 2 0.3349 0.9892 0.9296 1.0
H H9 2 0.4020 0.4786 0.8833 1.0
H H10 2 0.4042 0.5987 0.5794 1.0
H H11 2 0.4213 0.2752 0.1821 1.0
C C12 2 0.0402 0.7425 0.6391 1.0
C C13 2 0.1237 0.7984 0.7855 1.0
C C14 2 0.1314 0.3423 0.9245 1.0
C C15 2 0.2424 0.9703 0.5839 1.0
C C16 2 0.2492 0.4333 0.8310 1.0
C C17 2 0.2519 0.0687 0.2331 1.0
C C18 2 0.2738 0.9474 0.8305 1.0
C C19 2 0.3014 0.0609 0.4713 1.0
C C20 2 0.3353 0.0364 0.7290 1.0
C C21 2 0.3946 0.2225 0.2589 1.0
C C22 2 0.4400 0.7099 0.3403 1.0
C C23 2 0.4502 0.2149 0.5083 1.0
C C24 2 0.4964 0.2967 0.3990 1.0
C C25 2 0.4984 0.1960 0.7758 1.0
N N26 2 0.0964 0.8246 0.5395 1.0
N N27 2 0.2047 0.9873 0.3351 1.0
O O28 2 0.2351 0.3387 0.6997 1.0
O O29 2 0.3028 0.5811 0.3057 1.0
O O30 2 0.4133 0.7472 0.0990 1.0
]
|
[0.625,0.468,0.577,0.332,0.276,0.938,0.289,0.948,0.504,0.364,0.271,0.405,0.936,0.478,0.584,0.96,0.638,0.997,0.148,0.532,1.0,0.567,0.422,0.338,0.319,0.271,0.27,0.251,0.25,0.249,0.247,0.231,0.229,0.223,0.219,0.218,0.216,0.206,0.199,0.194]
|
COD
|
2011973
|
C10H9N3O5
|
data_[H36C40N12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8189]
_cell_length_b [16.1505]
_cell_length_c [10.7070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10N3O5]
_chemical_formula_sum '[H36 C40 N12 O20]'
_cell_volume [1041.4229]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0161 0.6004 0.4663 1.0
H H1 4 0.0439 0.2057 0.3719 1.0
H H2 4 0.1754 0.1485 0.1649 1.0
H H3 4 0.1825 0.1434 0.0178 1.0
H H4 4 0.1878 0.7436 0.1925 1.0
H H5 4 0.2864 0.7290 0.4906 1.0
H H6 4 0.3443 0.5683 0.9423 1.0
H H7 4 0.4954 0.2326 0.3815 1.0
H H8 4 0.4972 0.7489 0.9689 1.0
C C9 4 0.0151 0.5891 0.8406 1.0
C C10 4 0.0618 0.5521 0.1708 1.0
C C11 4 0.1427 0.1137 0.0825 1.0
C C12 4 0.1656 0.0247 0.7093 1.0
C C13 4 0.1778 0.0396 0.3986 1.0
C C14 4 0.1904 0.6242 0.2019 1.0
C C15 4 0.3919 0.0324 0.7754 1.0
C C16 4 0.4491 0.7305 0.5363 1.0
C C17 4 0.4918 0.6136 0.6787 1.0
C C18 4 0.4918 0.0443 0.1978 1.0
N N19 4 0.1013 0.6997 0.1706 1.0
N N20 4 0.2121 0.5451 0.9035 1.0
N N21 4 0.4157 0.6181 0.2677 1.0
O O22 4 0.0046 0.1636 0.6686 1.0
O O23 4 0.2700 0.0379 0.1283 1.0
O O24 4 0.3243 0.0923 0.4451 1.0
O O25 4 0.3751 0.6442 0.7227 1.0
O O26 4 0.4642 0.1479 0.9184 1.0
]
|
[0.561,0.457,0.335,0.122,0.246,0.386,0.386,0.459,0.672,0.355,0.204,0.341,0.423,0.785,0.372,0.638,0.469,0.407,0.352,0.611,1.0,0.983,0.924,0.919,0.866,0.851,0.564,0.551,0.546,0.526,0.508,0.506,0.488,0.468,0.442,0.436,0.405,0.395,0.392,0.391]
|
COD
|
2201215
|
C6H16N4O10SV
|
data_[V4H64C24S4N16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7960]
_cell_length_b [16.3370]
_cell_length_c [11.9496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VH16C6S(N2O5)2]
_chemical_formula_sum '[V4 H64 C24 S4 N16 O40]'
_cell_volume [1519.6527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.4633 0.1378 0.6422 1.0
H H1 4 0.0947 0.5893 0.9119 1.0
H H2 4 0.1206 0.0149 0.2315 1.0
H H3 4 0.1472 0.6364 0.1197 1.0
H H4 4 0.1480 0.6040 0.5420 1.0
H H5 4 0.1660 0.2210 0.5430 1.0
H H6 4 0.1680 0.6740 0.3780 1.0
H H7 4 0.1710 0.1810 0.6470 1.0
H H8 4 0.1740 0.5510 0.4820 1.0
H H9 4 0.1910 0.7360 0.3800 1.0
H H10 4 0.2269 0.1283 0.1561 1.0
H H11 4 0.3400 0.5354 0.2687 1.0
H H12 4 0.3910 0.7290 0.3500 1.0
H H13 4 0.4080 0.6280 0.6310 1.0
H H14 4 0.4153 0.2062 0.3429 1.0
H H15 4 0.4360 0.1390 0.8480 1.0
H H16 4 0.4450 0.2120 0.0710 1.0
C C17 4 0.1906 0.5898 0.0998 1.0
C C18 4 0.2450 0.0046 0.4947 1.0
C C19 4 0.2521 0.1164 0.2391 1.0
C C20 4 0.2578 0.0574 0.4029 1.0
C C21 4 0.2969 0.5338 0.1814 1.0
C C22 4 0.3555 0.1591 0.3422 1.0
S S23 4 0.1183 0.1343 0.8725 1.0
N N24 4 0.1589 0.5647 0.9819 1.0
N N25 4 0.1903 0.0520 0.2786 1.0
N N26 4 0.3317 0.0259 0.6156 1.0
N N27 4 0.3595 0.1224 0.4467 1.0
O O28 4 0.0462 0.1917 0.9274 1.0
O O29 4 0.0564 0.1527 0.7383 1.0
O O30 4 0.0648 0.0524 0.8859 1.0
O O31 4 0.1748 0.7027 0.3171 1.0
O O32 4 0.1883 0.5961 0.5066 1.0
O O33 4 0.2129 0.1895 0.5976 1.0
O O34 4 0.3064 0.1401 0.9393 1.0
O O35 4 0.3472 0.6086 0.8179 1.0
O O36 4 0.4875 0.7411 0.3664 1.0
O O37 4 0.4983 0.6455 0.6759 1.0
]
|
[0.261,0.376,0.315,0.42,0.208,0.196,0.235,0.389,0.242,0.349,0.534,0.579,0.599,0.326,0.281,0.4,0.566,0.175,0.494,0.764,1.0,0.888,0.471,0.456,0.427,0.389,0.387,0.38,0.363,0.35,0.322,0.296,0.293,0.29,0.275,0.266,0.265,0.241,0.24,0.233]
|
COD
|
2018403
|
C24H32N6O8S2
|
data_[H128C96S8N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.6980]
_cell_length_b [15.5907]
_cell_length_c [13.6306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H16C12SN3O4]
_chemical_formula_sum '[H128 C96 S8 N24 O32]'
_cell_volume [2698.4595]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0110 0.6937 0.2187 1.0
H H1 8 0.0144 0.5952 0.7467 1.0
H H2 8 0.0200 0.1470 0.5159 1.0
H H3 8 0.0516 0.0475 0.2703 1.0
H H4 8 0.0711 0.5844 0.5767 1.0
H H5 8 0.0728 0.5643 0.4630 1.0
H H6 8 0.1277 0.1521 0.0091 1.0
H H7 8 0.1280 0.7222 0.2430 1.0
H H8 8 0.1306 0.6989 0.4396 1.0
H H9 8 0.1457 0.5886 0.9894 1.0
H H10 8 0.1500 0.1692 0.1070 1.0
H H11 8 0.1502 0.7116 0.5533 1.0
H H12 8 0.1892 0.1872 0.4609 1.0
H H13 8 0.2090 0.0151 0.0517 1.0
H H14 8 0.2095 0.5368 0.7890 1.0
H H15 8 0.2464 0.1054 0.2622 1.0
C C16 8 0.0119 0.0880 0.5094 1.0
C C17 8 0.0176 0.5308 0.2407 1.0
C C18 8 0.0395 0.0548 0.7556 1.0
C C19 8 0.0871 0.5531 0.9936 1.0
C C20 8 0.0969 0.5931 0.2419 1.0
C C21 8 0.1006 0.0355 0.5029 1.0
C C22 8 0.1145 0.5842 0.5181 1.0
C C23 8 0.1421 0.0805 0.7739 1.0
C C24 8 0.1609 0.6734 0.4981 1.0
C C25 8 0.1992 0.5655 0.2605 1.0
C C26 8 0.2061 0.0730 0.5064 1.0
C C27 8 0.2216 0.0198 0.7764 1.0
S S28 8 0.1719 0.1893 0.7938 1.0
N N29 8 0.0764 0.6773 0.2229 1.0
N N30 8 0.2077 0.5318 0.5314 1.0
N N31 8 0.2275 0.1534 0.4843 1.0
O O32 8 0.1104 0.2163 0.8797 1.0
O O33 8 0.1374 0.2363 0.7081 1.0
O O34 8 0.1512 0.1368 0.0617 1.0
O O35 8 0.2167 0.6939 0.8123 1.0
]
|
[0.312,0.275,0.517,0.338,0.321,0.282,0.391,0.176,0.317,0.157,0.298,0.2,0.481,0.58,0.614,0.459,0.239,0.303,0.645,0.66,1.0,0.149,0.143,0.132,0.119,0.119,0.089,0.087,0.066,0.064,0.056,0.053,0.052,0.05,0.048,0.047,0.047,0.044,0.043,0.04]
|
COD
|
2241642
|
C26H48N2NiO16
|
data_[Ni2H96C52N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4052]
_cell_length_b [21.4397]
_cell_length_c [10.7813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2957]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH48C26(NO8)2]
_chemical_formula_sum '[Ni2 H96 C52 N4 O32]'
_cell_volume [1642.2722]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0112 0.1337 0.3315 1.0
H H2 4 0.0148 0.2045 0.0868 1.0
H H3 4 0.0930 0.0545 0.7340 1.0
H H4 4 0.0968 0.1687 0.4821 1.0
H H5 4 0.0988 0.5573 0.3081 1.0
H H6 4 0.1060 0.1390 0.9420 1.0
H H7 4 0.1354 0.6372 0.9880 1.0
H H8 4 0.1567 0.5715 0.6246 1.0
H H9 4 0.1620 0.1030 0.0700 1.0
H H10 4 0.1622 0.6999 0.7743 1.0
H H11 4 0.2375 0.5043 0.4075 1.0
H H12 4 0.2418 0.6541 0.1552 1.0
H H13 4 0.2431 0.0931 0.5851 1.0
H H14 4 0.2762 0.6609 0.5581 1.0
H H15 4 0.2981 0.0271 0.2245 1.0
H H16 4 0.3016 0.5606 0.9679 1.0
H H17 4 0.3163 0.2287 0.9919 1.0
H H18 4 0.3515 0.5746 0.6994 1.0
H H19 4 0.3791 0.5820 0.3362 1.0
H H20 4 0.4009 0.0914 0.4135 1.0
H H21 4 0.4014 0.5079 0.0847 1.0
H H22 4 0.4120 0.5133 0.3049 1.0
H H23 4 0.4705 0.7007 0.8386 1.0
H H24 4 0.4801 0.1320 0.3373 1.0
C C25 4 0.0331 0.1309 0.4293 1.0
C C26 4 0.1525 0.6253 0.0813 1.0
C C27 4 0.1737 0.5224 0.3101 1.0
C C28 4 0.1875 0.7304 0.4098 1.0
C C29 4 0.2467 0.7282 0.8440 1.0
C C30 4 0.3152 0.6885 0.5130 1.0
C C31 4 0.3171 0.5453 0.2773 1.0
C C32 4 0.3655 0.1410 0.8379 1.0
C C33 4 0.3671 0.5517 0.0721 1.0
C C34 4 0.4311 0.7290 0.8822 1.0
C C35 4 0.4403 0.2289 0.0159 1.0
C C36 4 0.4521 0.0897 0.3515 1.0
C C37 4 0.4994 0.1872 0.9499 1.0
N N38 4 0.2315 0.5610 0.1196 1.0
O O39 4 0.0050 0.7326 0.3715 1.0
O O40 4 0.0534 0.0231 0.7047 1.0
O O41 4 0.0593 0.1346 0.9926 1.0
O O42 4 0.1492 0.0778 0.5041 1.0
O O43 4 0.2099 0.1312 0.8244 1.0
O O44 4 0.2587 0.5619 0.7035 1.0
O O45 4 0.3159 0.0638 0.2138 1.0
O O46 4 0.4167 0.1136 0.7609 1.0
]
|
[0.34,0.281,0.33,0.184,0.926,0.86,0.245,0.564,0.535,0.913,0.907,0.681,0.493,0.184,0.216,0.353,0.914,0.669,0.175,0.786,1.0,0.799,0.657,0.633,0.619,0.571,0.567,0.526,0.481,0.441,0.434,0.391,0.339,0.335,0.31,0.304,0.294,0.292,0.286,0.273]
|
COD
|
2211360
|
C11H15Cl3N2O2S2
|
data_[H60C44S8N8Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3127]
_cell_length_b [9.1100]
_cell_length_c [17.6708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C11S2N2Cl3O2]
_chemical_formula_sum '[H60 C44 S8 N8 Cl12 O8]'
_cell_volume [1639.2374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0027 0.5248 0.9075 1.0
H H1 4 0.1000 0.6259 0.2013 1.0
H H2 4 0.1022 0.6974 0.1213 1.0
H H3 4 0.1158 0.0196 0.5693 1.0
H H4 4 0.1216 0.2396 0.6293 1.0
H H5 4 0.1375 0.0590 0.2076 1.0
H H6 4 0.2102 0.5709 0.7682 1.0
H H7 4 0.2285 0.6207 0.1883 1.0
H H8 4 0.2422 0.1492 0.6930 1.0
H H9 4 0.2607 0.5675 0.6527 1.0
H H10 4 0.3181 0.0916 0.1769 1.0
H H11 4 0.4047 0.5440 0.1125 1.0
H H12 4 0.4079 0.5046 0.9081 1.0
H H13 4 0.4461 0.1620 0.4237 1.0
H H14 4 0.4843 0.6576 0.1829 1.0
C C15 4 0.0924 0.0199 0.6160 1.0
C C16 4 0.1342 0.6176 0.1604 1.0
C C17 4 0.1470 0.1548 0.6662 1.0
C C18 4 0.2139 0.2351 0.3299 1.0
C C19 4 0.2197 0.0599 0.9269 1.0
C C20 4 0.2230 0.0225 0.2465 1.0
C C21 4 0.2366 0.2124 0.9093 1.0
C C22 4 0.2898 0.5499 0.4197 1.0
C C23 4 0.3063 0.5014 0.6995 1.0
C C24 4 0.4138 0.0860 0.3811 1.0
C C25 4 0.4909 0.5660 0.1570 1.0
S S26 4 0.0871 0.1762 0.7464 1.0
S S27 4 0.4633 0.5765 0.7661 1.0
N N28 4 0.2694 0.1906 0.4778 1.0
N N29 4 0.2825 0.1266 0.3166 1.0
Cl Cl30 4 0.0944 0.0214 0.9562 1.0
Cl Cl31 4 0.2654 0.7304 0.4374 1.0
Cl Cl32 4 0.4107 0.5246 0.3876 1.0
O O33 4 0.2582 0.0558 0.4657 1.0
O O34 4 0.3033 0.2436 0.5487 1.0
]
|
[0.331,0.33,0.215,0.303,0.56,0.51,0.456,0.331,0.677,0.333,0.795,0.25,0.339,0.386,0.686,0.324,0.297,0.375,0.178,0.275,1.0,0.987,0.6,0.571,0.553,0.469,0.416,0.406,0.372,0.357,0.354,0.341,0.337,0.331,0.329,0.313,0.309,0.286,0.284,0.278]
|
COD
|
2201946
|
C15H13FN4O
|
data_[H52C60N16O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.4560]
_cell_length_b [6.2183]
_cell_length_c [14.8165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C15N4OF]
_chemical_formula_sum '[H52 C60 N16 O4 F4]'
_cell_volume [1351.6284]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0557 0.5360 0.2922 1.0
H H1 4 0.0704 0.1452 0.0916 1.0
H H2 4 0.0750 0.0195 0.5149 1.0
H H3 4 0.1358 0.6173 0.7039 1.0
H H4 4 0.1461 0.6514 0.0721 1.0
H H5 4 0.1767 0.6050 0.9312 1.0
H H6 4 0.2985 0.0087 0.6804 1.0
H H7 4 0.3092 0.7005 0.5438 1.0
H H8 4 0.3552 0.0922 0.4839 1.0
H H9 4 0.3637 0.2292 0.2917 1.0
H H10 4 0.4477 0.5686 0.3325 1.0
H H11 4 0.4564 0.7218 0.6467 1.0
H H12 4 0.4968 0.6187 0.9158 1.0
C C13 4 0.0845 0.2495 0.8590 1.0
C C14 4 0.1300 0.1627 0.1315 1.0
C C15 4 0.1395 0.5077 0.0453 1.0
C C16 4 0.1686 0.0044 0.1979 1.0
C C17 4 0.1777 0.1539 0.6229 1.0
C C18 4 0.2219 0.1194 0.9398 1.0
C C19 4 0.2563 0.0345 0.2539 1.0
C C20 4 0.2653 0.1314 0.6839 1.0
C C21 4 0.3047 0.2121 0.2503 1.0
C C22 4 0.3164 0.1081 0.0040 1.0
C C23 4 0.3477 0.5820 0.5525 1.0
C C24 4 0.3752 0.2198 0.5165 1.0
C C25 4 0.4359 0.5950 0.6136 1.0
C C26 4 0.4637 0.2350 0.5769 1.0
C C27 4 0.4931 0.0780 0.1258 1.0
N N28 4 0.0934 0.0412 0.8400 1.0
N N29 4 0.1683 0.2005 0.4240 1.0
N N30 4 0.1791 0.5415 0.3884 1.0
N N31 4 0.1883 0.0077 0.4747 1.0
O O32 4 0.0191 0.1274 0.3291 1.0
F F33 4 0.2964 0.6225 0.8177 1.0
]
|
[0.562,0.442,0.543,0.421,0.676,0.173,0.724,0.319,0.648,0.398,0.708,0.485,0.724,0.283,0.505,0.193,0.543,0.336,0.347,0.233,1.0,0.823,0.738,0.678,0.464,0.343,0.31,0.309,0.216,0.193,0.181,0.177,0.168,0.163,0.157,0.155,0.154,0.136,0.12,0.112]
|
COD
|
2230361
|
C18H24CuN6O10
|
data_[Cu1H24C18N6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3001]
_cell_length_b [7.9904]
_cell_length_c [9.8995]
_cell_angle_alpha [85.3430]
_cell_angle_beta [73.2430]
_cell_angle_gamma [79.0320]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH24C18(N3O5)2]
_chemical_formula_sum '[Cu1 H24 C18 N6 O10]'
_cell_volume [542.6114]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0776 0.3639 0.8178 1.0
H H2 2 0.1070 0.1460 0.1613 1.0
H H3 2 0.1839 0.0838 0.4868 1.0
H H4 2 0.2177 0.5704 0.6771 1.0
H H5 2 0.2286 0.1646 0.0300 1.0
H H6 2 0.2397 0.3021 0.3442 1.0
H H7 2 0.2700 0.6240 0.9220 1.0
H H8 2 0.3160 0.4500 0.9270 1.0
H H9 2 0.3277 0.7889 0.5251 1.0
H H10 2 0.3500 0.5208 0.1937 1.0
H H11 2 0.3840 0.8410 0.9750 1.0
H H12 2 0.4020 0.9110 0.8480 1.0
C C13 2 0.0901 0.2734 0.7605 1.0
C C14 2 0.1476 0.1191 0.5795 1.0
C C15 2 0.2198 0.4155 0.5251 1.0
C C16 2 0.2448 0.5605 0.5801 1.0
C C17 2 0.2582 0.3996 0.3803 1.0
C C18 2 0.3109 0.6909 0.4887 1.0
C C19 2 0.3242 0.5307 0.2906 1.0
C C20 2 0.3525 0.6774 0.3431 1.0
C C21 2 0.4338 0.8158 0.2433 1.0
N N22 2 0.0469 0.1231 0.8060 1.0
N N23 2 0.0828 0.0245 0.6893 1.0
N N24 2 0.1555 0.2774 0.6178 1.0
O O25 2 0.1051 0.1744 0.0745 1.0
O O26 2 0.2262 0.5346 0.9412 1.0
O O27 2 0.3408 0.8486 0.9069 1.0
O O28 2 0.4190 0.9593 0.2904 1.0
O O29 2 0.4839 0.2264 0.8833 1.0
]
|
[0.334,0.277,0.161,0.305,0.511,0.842,0.507,0.306,0.486,0.61,0.613,0.411,0.604,0.462,0.428,0.503,0.281,0.304,0.479,0.783,1.0,0.64,0.434,0.397,0.259,0.254,0.246,0.244,0.228,0.216,0.211,0.209,0.184,0.182,0.18,0.178,0.168,0.164,0.162,0.162]
|
COD
|
2216227
|
C24H26N4O8
|
data_[H52C48N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2854]
_cell_length_b [25.7110]
_cell_length_c [6.4780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12(NO2)2]
_chemical_formula_sum '[H52 C48 N8 O16]'
_cell_volume [1184.1427]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0861 0.7234 0.9614 1.0
H H1 4 0.1305 0.0725 0.5711 1.0
H H2 4 0.2104 0.1168 0.3045 1.0
H H3 4 0.2226 0.2122 0.7092 1.0
H H4 4 0.2283 0.0328 0.8390 1.0
H H5 4 0.2621 0.6214 0.3757 1.0
H H6 4 0.2996 0.1663 0.0196 1.0
H H7 4 0.3134 0.5085 0.6606 1.0
H H8 4 0.3844 0.6918 0.1385 1.0
H H9 4 0.3977 0.7461 0.0325 1.0
H H10 4 0.4253 0.2098 0.4140 1.0
H H11 4 0.4578 0.1126 0.7107 1.0
H H12 4 0.4927 0.0706 0.5978 1.0
C C13 4 0.0321 0.1495 0.0438 1.0
C C14 4 0.0522 0.5251 0.6963 1.0
C C15 4 0.0568 0.7048 0.8354 1.0
C C16 4 0.0843 0.1209 0.2391 1.0
C C17 4 0.1207 0.5512 0.9050 1.0
C C18 4 0.1276 0.1980 0.7670 1.0
C C19 4 0.1356 0.0196 0.9032 1.0
C C20 4 0.1552 0.6561 0.5602 1.0
C C21 4 0.1739 0.1708 0.9531 1.0
C C22 4 0.1867 0.5051 0.5965 1.0
C C23 4 0.1981 0.6838 0.7509 1.0
C C24 4 0.4402 0.7107 0.0399 1.0
N N25 4 0.0134 0.0744 0.5098 1.0
N N26 4 0.0440 0.6010 0.1775 1.0
O O27 4 0.2850 0.5516 0.9965 1.0
O O28 4 0.3017 0.6370 0.4869 1.0
O O29 4 0.3871 0.6875 0.8377 1.0
O O30 4 0.4083 0.0850 0.6504 1.0
]
|
[0.877,0.902,0.156,0.711,0.438,0.491,0.373,0.901,0.534,0.281,0.675,0.726,0.23,0.583,0.349,0.636,0.584,0.472,0.381,0.323,1.0,0.661,0.634,0.341,0.3,0.184,0.166,0.16,0.146,0.137,0.134,0.115,0.115,0.107,0.1,0.097,0.096,0.095,0.088,0.087]
|
COD
|
2204362
|
C10H10N4O6Zn
|
data_[Zn2H20C20N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2270]
_cell_length_b [11.7090]
_cell_length_c [9.7990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH10C10(N2O3)2]
_chemical_formula_sum '[Zn2 H20 C20 N8 O12]'
_cell_volume [587.4151]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0310 0.5080 0.3370 1.0
H H2 4 0.0450 0.1450 0.6010 1.0
H H3 4 0.1480 0.6050 0.3210 1.0
H H4 4 0.2410 0.0250 0.4430 1.0
H H5 4 0.4850 0.6080 0.1870 1.0
C C6 4 0.1676 0.1748 0.5435 1.0
C C7 4 0.2724 0.1053 0.4538 1.0
C C8 4 0.3221 0.6664 0.6734 1.0
C C9 4 0.4409 0.1534 0.3801 1.0
C C10 4 0.4924 0.2308 0.9001 1.0
N N11 4 0.2183 0.2146 0.0590 1.0
N N12 4 0.3818 0.1694 0.9861 1.0
O O13 4 0.1737 0.5423 0.3290 1.0
O O14 4 0.2136 0.7203 0.7531 1.0
O O15 4 0.2934 0.5612 0.6446 1.0
]
|
[0.192,0.256,0.462,0.534,0.524,0.426,0.348,0.499,0.168,0.533,0.304,0.596,0.56,0.132,0.588,0.583,0.426,0.61,0.623,0.342,1.0,0.979,0.874,0.863,0.825,0.764,0.752,0.75,0.73,0.695,0.65,0.617,0.613,0.602,0.597,0.583,0.551,0.546,0.518,0.505]
|
COD
|
2100518
|
C4H7NO2
|
data_[H14C8N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4630]
_cell_length_b [7.8380]
_cell_length_c [6.2798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H7C4NO2]
_chemical_formula_sum '[H14 C8 N2 O4]'
_cell_volume [243.9128]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.2390 0.7271 0.9520 1.0
H H1 2 0.2660 0.1199 0.7350 1.0
H H2 2 0.2770 0.7968 0.3940 1.0
H H3 2 0.2860 0.5841 0.1660 1.0
H H4 2 0.2880 0.9639 0.2760 1.0
H H5 2 0.2950 0.4929 0.6910 1.0
H H6 2 0.3260 0.2580 0.9570 1.0
C C7 2 0.1408 0.3297 0.3794 1.0
C C8 2 0.3240 0.3700 0.6411 1.0
C C9 2 0.3652 0.2193 0.8099 1.0
C C10 2 0.3713 0.8458 0.2951 1.0
N N11 2 0.3459 0.7084 0.1300 1.0
O O12 2 0.0591 0.7394 0.6581 1.0
O O13 2 0.1992 0.4040 0.2284 1.0
]
|
[0.349,0.34,0.403,0.88,0.34,0.235,0.493,0.507,0.829,0.501,0.214,0.252,0.548,0.475,0.524,0.543,0.868,0.842,0.501,0.904,1.0,0.842,0.462,0.286,0.285,0.273,0.26,0.24,0.225,0.191,0.181,0.136,0.124,0.12,0.112,0.107,0.089,0.089,0.076,0.075]
|
COD
|
2220298
|
C21H16ClN3O2
|
data_[H32C42N6Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5916]
_cell_length_b [9.7644]
_cell_length_c [12.5474]
_cell_angle_alpha [104.4240]
_cell_angle_beta [94.9600]
_cell_angle_gamma [96.0810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C21N3ClO2]
_chemical_formula_sum '[H32 C42 N6 Cl2 O4]'
_cell_volume [889.5489]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0050 0.5984 0.5768 1.0
H H1 2 0.1555 0.5722 0.1756 1.0
H H2 2 0.1807 0.0863 0.6422 1.0
H H3 2 0.1821 0.8552 0.0248 1.0
H H4 2 0.1862 0.1128 0.1912 1.0
H H5 2 0.2137 0.8097 0.3752 1.0
H H6 2 0.2776 0.5344 0.4624 1.0
H H7 2 0.2786 0.1718 0.4979 1.0
H H8 2 0.2852 0.4047 0.0523 1.0
H H9 2 0.3099 0.8964 0.2310 1.0
H H10 2 0.3119 0.6887 0.9006 1.0
H H11 2 0.3961 0.2510 0.9030 1.0
H H12 2 0.4118 0.1521 0.9848 1.0
H H13 2 0.4190 0.7792 0.5126 1.0
H H14 2 0.4880 0.8792 0.8037 1.0
H H15 2 0.4956 0.5508 0.6355 1.0
C C16 2 0.0587 0.2407 0.3019 1.0
C C17 2 0.0658 0.2574 0.0000 1.0
C C18 2 0.0879 0.3692 0.3843 1.0
C C19 2 0.0887 0.4867 0.1355 1.0
C C20 2 0.0898 0.5431 0.8515 1.0
C C21 2 0.1145 0.7699 0.9848 1.0
C C22 2 0.1292 0.8341 0.7194 1.0
C C23 2 0.1515 0.1533 0.9231 1.0
C C24 2 0.1655 0.3862 0.0613 1.0
C C25 2 0.1925 0.6705 0.9106 1.0
C C26 2 0.2037 0.1978 0.2468 1.0
C C27 2 0.2562 0.4483 0.4080 1.0
C C28 2 0.3023 0.1057 0.6385 1.0
C C29 2 0.3351 0.8316 0.3722 1.0
C C30 2 0.3490 0.1615 0.9169 1.0
C C31 2 0.3613 0.1575 0.5520 1.0
C C32 2 0.3652 0.0343 0.8186 1.0
C C33 2 0.3917 0.3962 0.3487 1.0
C C34 2 0.3928 0.8838 0.2856 1.0
C C35 2 0.4250 0.0830 0.7194 1.0
C C36 2 0.4578 0.8123 0.4541 1.0
N N37 2 0.0596 0.0416 0.8556 1.0
N N38 2 0.1759 0.9638 0.7939 1.0
N N39 2 0.3672 0.2730 0.2699 1.0
Cl Cl40 2 0.1876 0.4189 0.7585 1.0
O O41 2 0.2454 0.7770 0.6690 1.0
O O42 2 0.4780 0.9472 0.8559 1.0
]
|
[0.279,0.31,0.59,0.162,0.179,0.27,0.469,0.348,0.454,0.342,0.282,0.233,0.919,0.163,0.622,0.327,0.299,0.479,0.371,0.442,1.0,0.744,0.404,0.315,0.282,0.261,0.213,0.211,0.196,0.179,0.171,0.16,0.144,0.134,0.131,0.125,0.123,0.114,0.112,0.111]
|
COD
|
2017362
|
Bi4Ge3O12
|
data_[Ge12Bi16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.1680]
_cell_length_b [10.1680]
_cell_length_c [10.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ge3(BiO3)4]
_chemical_formula_sum '[Ge12 Bi16 O48]'
_cell_volume [1051.2515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 12 0.0000 0.2500 0.8750 1.0
Bi Bi1 16 0.0803 0.4197 0.5803 1.0
O O2 48 0.0381 0.3773 0.1720 1.0
]
|
[0.636,0.505,0.829,0.72,0.904,0.545,0.564,0.904,0.814,0.814,0.308,0.463,0.992,0.992,0.619,0.484,0.767,0.844,-100,-100,1.0,0.996,0.953,0.757,0.728,0.728,0.636,0.614,0.6,0.534,0.519,0.466,0.463,0.353,0.345,0.245,0.205,0.081,-100,-100]
|
COD
|
2207025
|
C18H15FeNO2
|
data_[Fe4H60C72N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5470]
_cell_length_b [12.8040]
_cell_length_c [11.1950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH15C18NO2]
_chemical_formula_sum '[Fe4 H60 C72 N4 O8]'
_cell_volume [1466.3957]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1315 0.1357 0.7240 1.0
H H1 4 0.0007 0.6441 0.5959 1.0
H H2 4 0.0637 0.7083 0.9649 1.0
H H3 4 0.1039 0.1603 0.1486 1.0
H H4 4 0.1188 0.5766 0.2301 1.0
H H5 4 0.1293 0.5913 0.8094 1.0
H H6 4 0.1400 0.0093 0.5287 1.0
H H7 4 0.1444 0.2002 0.3806 1.0
H H8 4 0.2439 0.5317 0.6458 1.0
H H9 4 0.3054 0.7331 0.5016 1.0
H H10 4 0.3055 0.7249 0.7066 1.0
H H11 4 0.3086 0.1562 0.5816 1.0
H H12 4 0.3931 0.1627 0.8165 1.0
H H13 4 0.4039 0.0598 0.4103 1.0
H H14 4 0.4252 0.1182 0.0216 1.0
H H15 4 0.4496 0.6536 0.9401 1.0
C C16 4 0.0055 0.1764 0.8263 1.0
C C17 4 0.0297 0.7124 0.8754 1.0
C C18 4 0.0629 0.2159 0.1862 1.0
C C19 4 0.0658 0.6485 0.7904 1.0
C C20 4 0.0854 0.2382 0.3135 1.0
C C21 4 0.1765 0.5182 0.2228 1.0
C C22 4 0.1893 0.0287 0.6117 1.0
C C23 4 0.2640 0.0347 0.8225 1.0
C C24 4 0.2752 0.0179 0.9527 1.0
C C25 4 0.2820 0.1098 0.6407 1.0
C C26 4 0.3282 0.1135 0.7704 1.0
C C27 4 0.3638 0.7267 0.0590 1.0
C C28 4 0.3661 0.7320 0.1831 1.0
C C29 4 0.3672 0.0723 0.0448 1.0
C C30 4 0.3725 0.0588 0.1665 1.0
C C31 4 0.4498 0.6605 0.0228 1.0
C C32 4 0.4637 0.1047 0.3882 1.0
C C33 4 0.4659 0.1156 0.2660 1.0
N N34 4 0.4495 0.6795 0.2708 1.0
O O35 4 0.1953 0.5468 0.4846 1.0
O O36 4 0.2936 0.5039 0.7051 1.0
]
|
[0.296,0.238,0.207,0.199,0.181,0.192,0.517,0.312,0.611,0.243,0.402,0.56,0.232,0.309,0.373,0.197,0.284,0.449,0.531,0.644,1.0,0.812,0.774,0.723,0.683,0.623,0.554,0.471,0.45,0.389,0.387,0.381,0.381,0.37,0.355,0.352,0.333,0.301,0.295,0.293]
|
COD
|
2206685
|
C16H20N2
|
data_[H40C32N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3740]
_cell_length_b [10.3020]
_cell_length_c [10.4470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C8N]
_chemical_formula_sum '[H40 C32 N4]'
_cell_volume [685.7887]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0050 0.6412 0.4907 1.0
H H1 4 0.0190 0.1640 0.3050 1.0
H H2 4 0.1420 0.0000 0.5924 1.0
H H3 4 0.1730 0.1460 0.1890 1.0
H H4 4 0.1740 0.0370 0.2930 1.0
H H5 4 0.2080 0.5490 0.5140 1.0
H H6 4 0.3640 0.7450 0.8780 1.0
H H7 4 0.3710 0.1093 0.9417 1.0
H H8 4 0.3770 0.7330 0.6548 1.0
H H9 4 0.3910 0.1160 0.4910 1.0
C C10 4 0.0676 0.5522 0.4709 1.0
C C11 4 0.0789 0.1036 0.2433 1.0
C C12 4 0.2290 0.0361 0.7777 1.0
C C13 4 0.2389 0.0442 0.6445 1.0
C C14 4 0.3740 0.1087 0.8490 1.0
C C15 4 0.3877 0.1200 0.5880 1.0
C C16 4 0.4705 0.6897 0.8411 1.0
C C17 4 0.4789 0.6835 0.7104 1.0
N N18 4 0.0820 0.5417 0.3338 1.0
]
|
[0.511,0.328,0.517,0.379,0.491,0.419,0.311,0.428,0.441,0.367,0.343,0.561,0.55,0.879,0.341,0.698,0.182,0.645,0.992,0.737,1.0,0.764,0.707,0.574,0.569,0.532,0.444,0.415,0.348,0.33,0.316,0.277,0.276,0.239,0.235,0.232,0.231,0.218,0.217,0.21]
|
COD
|
2009012
|
C12H14N4O3S
|
data_[H56C48S4N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8250]
_cell_length_b [11.7761]
_cell_length_c [17.1720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C12SN4O3]
_chemical_formula_sum '[H56 C48 S4 N16 O12]'
_cell_volume [1380.1460]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0760 0.3270 0.2812 1.0
H H1 4 0.0840 0.4740 0.0288 1.0
H H2 4 0.0924 0.9882 0.9934 1.0
H H3 4 0.1026 0.0488 0.8644 1.0
H H4 4 0.1051 0.1202 0.0943 1.0
H H5 4 0.1140 0.0475 0.6805 1.0
H H6 4 0.1332 0.2425 0.8360 1.0
H H7 4 0.1387 0.7515 0.7860 1.0
H H8 4 0.1455 0.3754 0.9368 1.0
H H9 4 0.1560 0.9765 0.1729 1.0
H H10 4 0.1690 0.1960 0.6119 1.0
H H11 4 0.1909 0.7992 0.8708 1.0
H H12 4 0.2295 0.1369 0.2949 1.0
H H13 4 0.2376 0.9021 0.2439 1.0
C C14 4 0.0736 0.7564 0.1409 1.0
C C15 4 0.0762 0.6531 0.0908 1.0
C C16 4 0.1026 0.0669 0.9819 1.0
C C17 4 0.1096 0.1027 0.9055 1.0
C C18 4 0.1104 0.1453 0.0418 1.0
C C19 4 0.1261 0.2615 0.0256 1.0
C C20 4 0.1268 0.2179 0.8886 1.0
C C21 4 0.1272 0.5457 0.1248 1.0
C C22 4 0.1304 0.3386 0.0943 1.0
C C23 4 0.1344 0.2968 0.9485 1.0
C C24 4 0.2395 0.7889 0.8175 1.0
C C25 4 0.2451 0.0793 0.6887 1.0
S S26 4 0.1949 0.5436 0.2188 1.0
N N27 4 0.0293 0.6721 0.0145 1.0
N N28 4 0.0837 0.2814 0.3189 1.0
N N29 4 0.1172 0.4538 0.0764 1.0
N N30 4 0.2328 0.8185 0.1422 1.0
O O31 4 0.0209 0.2705 0.5064 1.0
O O32 4 0.0343 0.5929 0.9636 1.0
O O33 4 0.1417 0.3031 0.1604 1.0
]
|
[0.142,0.203,0.29,0.184,0.45,0.202,0.202,0.598,0.177,0.101,0.753,0.285,0.285,0.452,0.452,0.719,0.221,0.6,0.313,0.313,1.0,0.468,0.255,0.249,0.219,0.199,0.197,0.196,0.183,0.177,0.158,0.158,0.157,0.148,0.145,0.139,0.138,0.13,0.123,0.122]
|
COD
|
2219584
|
C20H17ClN4O2S
|
data_[H68C80S4N16Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6324]
_cell_length_b [8.5750]
_cell_length_c [34.3670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H17C20SN4ClO2]
_chemical_formula_sum '[H68 C80 S4 N16 Cl4 O8]'
_cell_volume [1954.5485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0024 0.2532 0.7592 1.0
H H1 4 0.0068 0.7381 0.0701 1.0
H H2 4 0.0397 0.9153 0.9736 1.0
H H3 4 0.0449 0.0434 0.2432 1.0
H H4 4 0.0625 0.9885 0.1675 1.0
H H5 4 0.0692 0.4927 0.1947 1.0
H H6 4 0.0870 0.0381 0.0061 1.0
H H7 4 0.1067 0.2970 0.8223 1.0
H H8 4 0.1384 0.0755 0.9626 1.0
H H9 4 0.1564 0.5242 0.5813 1.0
H H10 4 0.1579 0.4314 0.1353 1.0
H H11 4 0.1579 0.7066 0.5190 1.0
H H12 4 0.1745 0.0842 0.7200 1.0
H H13 4 0.1754 0.7533 0.3758 1.0
H H14 4 0.2137 0.8676 0.9065 1.0
H H15 4 0.2232 0.6319 0.4545 1.0
H H16 4 0.2321 0.3802 0.3087 1.0
C C17 4 0.0069 0.4158 0.3475 1.0
C C18 4 0.0385 0.4721 0.9350 1.0
C C19 4 0.0400 0.2672 0.4054 1.0
C C20 4 0.0445 0.0245 0.9797 1.0
C C21 4 0.0474 0.9443 0.2964 1.0
C C22 4 0.0669 0.3722 0.1210 1.0
C C23 4 0.0693 0.8744 0.1165 1.0
C C24 4 0.0913 0.8172 0.3612 1.0
C C25 4 0.1094 0.3464 0.0798 1.0
C C26 4 0.1138 0.9732 0.2590 1.0
C C27 4 0.1159 0.2021 0.7687 1.0
C C28 4 0.1519 0.8443 0.3208 1.0
C C29 4 0.1643 0.5956 0.5257 1.0
C C30 4 0.1789 0.2290 0.8065 1.0
C C31 4 0.1836 0.4831 0.9993 1.0
C C32 4 0.1837 0.3521 0.3331 1.0
C C33 4 0.2142 0.7538 0.8558 1.0
C C34 4 0.2152 0.2041 0.3916 1.0
C C35 4 0.2184 0.1019 0.7453 1.0
C C36 4 0.2427 0.0583 0.6017 1.0
S S37 4 0.1474 0.1079 0.5564 1.0
N N38 4 0.0265 0.4021 0.9014 1.0
N N39 4 0.1381 0.9535 0.6200 1.0
N N40 4 0.1824 0.4305 0.9617 1.0
N N41 4 0.2268 0.5812 0.5659 1.0
Cl Cl42 4 0.0074 0.3368 0.6618 1.0
O O43 4 0.0027 0.2679 0.0577 1.0
O O44 4 0.0712 0.5869 0.0098 1.0
]
|
[0.187,0.288,0.288,0.298,0.298,0.275,0.281,0.281,0.232,0.257,0.477,0.196,0.196,0.276,0.276,0.231,0.311,0.311,0.237,0.419,1.0,0.978,0.977,0.969,0.958,0.652,0.552,0.547,0.506,0.467,0.411,0.406,0.402,0.395,0.394,0.378,0.371,0.368,0.344,0.344]
|
COD
|
2238304
|
C10H16Ag2Br2N4
|
data_[Ag8H64C40Br8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.2489]
_cell_length_b [13.9888]
_cell_length_c [7.7198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgH8C5BrN2]
_chemical_formula_sum '[Ag8 H64 C40 Br8 N16]'
_cell_volume [1549.2983]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0545 0.4192 0.1205 1.0
H H1 8 0.0352 0.1365 0.5445 1.0
H H2 8 0.0725 0.0380 0.6488 1.0
H H3 8 0.0912 0.3086 0.7720 1.0
H H4 8 0.1004 0.0682 0.4744 1.0
H H5 8 0.1518 0.1948 0.2676 1.0
H H6 8 0.1899 0.1939 0.6382 1.0
H H7 8 0.2097 0.0837 0.0808 1.0
H H8 8 0.2249 0.0964 0.7486 1.0
C C9 8 0.0878 0.0919 0.5831 1.0
C C10 8 0.1134 0.2663 0.8738 1.0
C C11 8 0.1466 0.2041 0.1426 1.0
C C12 8 0.1723 0.1422 0.7076 1.0
C C13 8 0.1785 0.1427 0.0411 1.0
Br Br14 8 0.1360 0.4331 0.4946 1.0
N N15 8 0.1055 0.2820 0.0362 1.0
N N16 8 0.1566 0.1832 0.8696 1.0
]
|
[0.546,0.657,0.893,0.522,0.611,0.485,0.377,0.723,0.4,0.702,0.685,0.982,0.968,0.702,0.529,0.844,0.674,0.609,0.67,0.747,1.0,0.915,0.847,0.773,0.752,0.604,0.586,0.566,0.562,0.546,0.537,0.491,0.481,0.472,0.462,0.436,0.433,0.424,0.392,0.355]
|
COD
|
2233948
|
C20H18N2O3
|
data_[H72C80N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3384]
_cell_length_b [21.1383]
_cell_length_c [6.9570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C20N2O3]
_chemical_formula_sum '[H72 C80 N8 O12]'
_cell_volume [1664.1069]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0241 0.5855 0.8665 1.0
H H1 4 0.0279 0.7277 0.4410 1.0
H H2 4 0.0426 0.1826 0.7574 1.0
H H3 4 0.0476 0.1780 0.1892 1.0
H H4 4 0.0744 0.5269 0.3804 1.0
H H5 4 0.0786 0.7012 0.2471 1.0
H H6 4 0.0850 0.0296 0.4153 1.0
H H7 4 0.1555 0.0350 0.9029 1.0
H H8 4 0.2024 0.5262 0.2958 1.0
H H9 4 0.2151 0.2288 0.6585 1.0
H H10 4 0.2219 0.7431 0.4897 1.0
H H11 4 0.2929 0.0383 0.2320 1.0
H H12 4 0.3947 0.2367 0.9389 1.0
H H13 4 0.3972 0.0538 0.8440 1.0
H H14 4 0.4225 0.5056 0.2100 1.0
H H15 4 0.4363 0.0648 0.6295 1.0
H H16 4 0.4520 0.1117 0.2009 1.0
H H17 4 0.4768 0.1544 0.8118 1.0
C C18 4 0.0324 0.6907 0.3572 1.0
C C19 4 0.0477 0.1027 0.5932 1.0
C C20 4 0.0873 0.1613 0.6662 1.0
C C21 4 0.1112 0.0695 0.4640 1.0
C C22 4 0.1557 0.5114 0.4007 1.0
C C23 4 0.1897 0.1889 0.6088 1.0
C C24 4 0.2040 0.6477 0.5206 1.0
C C25 4 0.2152 0.0970 0.4077 1.0
C C26 4 0.2552 0.1567 0.4755 1.0
C C27 4 0.2630 0.7055 0.5270 1.0
C C28 4 0.2636 0.5926 0.5758 1.0
C C29 4 0.3651 0.1690 0.3891 1.0
C C30 4 0.3746 0.6742 0.1012 1.0
C C31 4 0.3821 0.7080 0.5880 1.0
C C32 4 0.3830 0.5952 0.6364 1.0
C C33 4 0.3853 0.1170 0.2754 1.0
C C34 4 0.4361 0.2254 0.4139 1.0
C C35 4 0.4422 0.6526 0.6444 1.0
C C36 4 0.4455 0.7307 0.0943 1.0
C C37 4 0.4464 0.0377 0.7438 1.0
N N38 4 0.2961 0.0746 0.2855 1.0
N N39 4 0.3169 0.6294 0.1002 1.0
O O40 4 0.0877 0.6401 0.4624 1.0
O O41 4 0.2071 0.5350 0.5824 1.0
O O42 4 0.4327 0.5382 0.6863 1.0
]
|
[0.187,0.236,0.223,0.3,0.17,0.478,0.348,0.127,0.25,0.195,0.661,0.405,0.414,0.549,0.927,0.818,0.351,0.789,0.297,0.651,1.0,0.638,0.602,0.502,0.425,0.272,0.26,0.254,0.249,0.225,0.223,0.22,0.207,0.203,0.199,0.181,0.167,0.154,0.151,0.149]
|
COD
|
2241566
|
C32H40Cd2N12O4S8
|
data_[Cd4H80C64S16N24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.1891]
_cell_length_b [5.8729]
_cell_length_c [15.5080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH20C16S4(N3O)2]
_chemical_formula_sum '[Cd4 H80 C64 S16 N24 O8]'
_cell_volume [2294.1406]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.0316 0.3668 0.3486 1.0
H H2 8 0.0940 0.4437 0.2431 1.0
H H3 8 0.0998 0.2124 0.9038 1.0
H H4 8 0.1524 0.4297 0.4815 0.5
H H5 8 0.1619 0.1623 0.7950 1.0
H H6 8 0.1652 0.3928 0.9799 0.5
H H7 8 0.1694 0.3360 0.4726 0.5
H H8 8 0.1695 0.1070 0.6446 1.0
H H9 8 0.1794 0.4022 0.3887 0.5
H H10 8 0.1854 0.4926 0.3923 0.5
H H11 8 0.1990 0.2480 0.4676 0.5
H H12 8 0.2100 0.0390 0.0972 1.0
H H13 8 0.2240 0.4282 0.0263 0.5
H H14 8 0.2363 0.4642 0.0358 0.5
C C15 8 0.0538 0.4989 0.5675 1.0
C C16 8 0.0591 0.2593 0.3387 1.0
C C17 8 0.0958 0.3054 0.2748 1.0
C C18 8 0.0982 0.0776 0.8701 1.0
C C19 8 0.1348 0.1488 0.2576 1.0
C C20 8 0.1359 0.0485 0.8057 1.0
C C21 8 0.1759 0.1933 0.1900 1.0
C C22 8 0.1856 0.4810 0.4553 0.5
C C23 8 0.1857 0.3990 0.4511 0.5
S S24 8 0.0607 0.2458 0.6112 1.0
S S25 8 0.2066 0.4438 0.1868 1.0
N N26 8 0.0486 0.3201 0.0386 1.0
N N27 8 0.0603 0.0714 0.3872 1.0
N N28 8 0.1863 0.0232 0.1383 1.0
O O29 8 0.2223 0.4404 0.9724 0.5
O O30 8 0.2361 0.4898 0.4845 0.5
]
|
[0.738,0.571,0.618,0.371,0.799,0.738,0.982,0.844,0.551,0.492,0.825,0.371,0.156,0.998,0.205,0.637,0.309,0.638,0.786,0.315,1.0,0.615,0.576,0.574,0.431,0.406,0.39,0.352,0.314,0.301,0.296,0.289,0.275,0.26,0.256,0.254,0.243,0.236,0.235,0.225]
|
COD
|
2235517
|
C9H12N2O7S2
|
data_[H48C36S8N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4976]
_cell_length_b [7.5987]
_cell_length_c [19.2434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C9S2N2O7]
_chemical_formula_sum '[H48 C36 S8 N8 O28]'
_cell_volume [1349.4333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0171 0.0167 0.5982 1.0
H H1 4 0.1802 0.5117 0.7313 1.0
H H2 4 0.2014 0.0849 0.0100 1.0
H H3 4 0.2407 0.0128 0.6764 1.0
H H4 4 0.2483 0.0927 0.3909 1.0
H H5 4 0.2804 0.0262 0.0875 1.0
H H6 4 0.3472 0.0598 0.4674 1.0
H H7 4 0.3579 0.0054 0.0246 1.0
H H8 4 0.4090 0.0320 0.7905 1.0
H H9 4 0.4170 0.0830 0.4019 1.0
H H10 4 0.4542 0.6542 0.6960 1.0
H H11 4 0.4752 0.0877 0.7265 1.0
C C12 4 0.0133 0.0890 0.1582 1.0
C C13 4 0.0397 0.7371 0.3828 1.0
C C14 4 0.0493 0.1165 0.6252 1.0
C C15 4 0.1472 0.0885 0.2046 1.0
C C16 4 0.1838 0.1137 0.6718 1.0
C C17 4 0.2335 0.2382 0.2118 1.0
C C18 4 0.2665 0.0003 0.0375 1.0
C C19 4 0.3353 0.0369 0.4173 1.0
C C20 4 0.4561 0.1252 0.7710 1.0
S S21 4 0.1929 0.7107 0.5202 1.0
S S22 4 0.3233 0.6898 0.9022 1.0
N N23 4 0.0701 0.0763 0.8453 1.0
N N24 4 0.1784 0.7466 0.4326 1.0
O O25 4 0.0059 0.2074 0.8195 1.0
O O26 4 0.0481 0.7109 0.5288 1.0
O O27 4 0.1990 0.0749 0.8738 1.0
O O28 4 0.2850 0.7212 0.8271 1.0
O O29 4 0.2935 0.6645 0.0586 1.0
O O30 4 0.3642 0.2232 0.2591 1.0
O O31 4 0.4464 0.7260 0.4459 1.0
]
|
[0.344,0.369,0.214,0.211,0.211,0.348,0.281,0.45,0.336,0.168,0.513,0.448,0.414,0.387,0.542,0.167,0.486,0.883,0.716,0.308,1.0,0.569,0.466,0.445,0.319,0.304,0.263,0.207,0.186,0.186,0.183,0.161,0.139,0.139,0.136,0.135,0.119,0.116,0.114,0.113]
|
COD
|
2242215
|
C10H10N2O3
|
data_[H80C80N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.6130]
_cell_length_b [3.8867]
_cell_length_c [25.0810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C10N2O3]
_chemical_formula_sum '[H80 C80 N16 O24]'
_cell_volume [1903.6969]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0385 0.2250 0.0474 1.0
H H1 8 0.0567 0.3340 0.7473 1.0
H H2 8 0.0755 0.3390 0.4694 1.0
H H3 8 0.1295 0.0080 0.8309 1.0
H H4 8 0.1504 0.9730 0.1156 1.0
H H5 8 0.1734 0.4660 0.7719 1.0
H H6 8 0.1922 0.6280 0.5141 1.0
H H7 8 0.2190 0.6900 0.2053 1.0
H H8 8 0.2274 0.1010 0.0506 1.0
H H9 8 0.2492 0.4790 0.6052 1.0
C C10 8 0.0213 0.1614 0.0762 1.0
C C11 8 0.0354 0.1016 0.6679 1.0
C C12 8 0.0447 0.2325 0.4353 1.0
C C13 8 0.0637 0.0090 0.6283 1.0
C C14 8 0.0682 0.1367 0.3932 1.0
C C15 8 0.0763 0.2759 0.7205 1.0
C C16 8 0.1332 0.0923 0.6440 1.0
C C17 8 0.1401 0.2246 0.4035 1.0
C C18 8 0.1429 0.3497 0.7342 1.0
C C19 8 0.1712 0.2562 0.6950 1.0
N N20 8 0.0308 0.0267 0.8438 1.0
N N21 8 0.1569 0.1123 0.3619 1.0
O O22 8 0.1794 0.3870 0.4467 1.0
O O23 8 0.2007 0.2622 0.0496 1.0
O O24 8 0.2212 0.1780 0.3647 1.0
]
|
[0.281,0.301,0.259,0.442,0.351,0.408,0.259,0.576,0.559,0.741,0.62,0.96,0.576,0.883,0.816,0.816,0.536,0.357,0.816,0.877,1.0,0.393,0.258,0.202,0.163,0.13,0.127,0.115,0.104,0.094,0.093,0.091,0.081,0.08,0.069,0.068,0.067,0.066,0.064,0.059]
|
COD
|
2107588
|
C6H12Cl2OPdS2
|
data_[H48Pd4C24S8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3118]
_cell_length_b [12.6639]
_cell_length_c [9.0463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12PdC6S2Cl2O]
_chemical_formula_sum '[H48 Pd4 C24 S8 Cl8 O4]'
_cell_volume [1065.8359]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0316 0.1018 0.9462 1.0
H H1 4 0.0389 0.6703 0.7753 1.0
H H2 4 0.0719 0.2483 0.2926 1.0
Pd Pd3 4 0.1802 0.5062 0.0579 1.0
H H4 4 0.1942 0.1251 0.9211 1.0
H H5 4 0.2926 0.5473 0.4941 1.0
H H6 4 0.3000 0.6465 0.3913 1.0
H H7 4 0.3353 0.2320 0.2265 1.0
H H8 4 0.3818 0.2407 0.0631 1.0
H H9 4 0.4329 0.5516 0.2236 1.0
H H10 4 0.4498 0.6728 0.7917 1.0
H H11 4 0.4674 0.0866 0.6135 1.0
H H12 4 0.4885 0.0483 0.1192 1.0
C C13 4 0.0617 0.1809 0.7528 1.0
C C14 4 0.1044 0.1028 0.8726 1.0
C C15 4 0.2939 0.5700 0.3917 1.0
C C16 4 0.3454 0.2192 0.6449 1.0
C C17 4 0.4263 0.5257 0.3240 1.0
C C18 4 0.4580 0.1383 0.6915 1.0
S S19 4 0.1258 0.5309 0.2979 1.0
S S20 4 0.1659 0.1710 0.5887 1.0
Cl Cl21 4 0.2104 0.6876 0.0446 1.0
Cl Cl22 4 0.2317 0.0227 0.3118 1.0
O O23 4 0.4178 0.0870 0.8234 1.0
]
|
[0.332,0.36,0.329,0.332,0.269,0.55,0.259,0.212,0.662,0.278,0.606,0.513,0.218,0.55,0.585,0.43,0.582,0.168,0.769,0.384,1.0,0.953,0.865,0.702,0.674,0.646,0.613,0.574,0.568,0.554,0.55,0.527,0.521,0.483,0.461,0.458,0.456,0.449,0.446,0.417]
|
COD
|
2203392
|
C9H9N3O3
|
data_[H36C36N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.6980]
_cell_length_b [4.4750]
_cell_length_c [12.0840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C3NO]
_chemical_formula_sum '[H36 C36 N12 O12]'
_cell_volume [938.3090]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0170 0.6380 0.3440 1.0
H H1 4 0.0286 0.6550 0.6290 1.0
H H2 4 0.1613 0.5820 0.9896 1.0
H H3 4 0.2161 0.1700 0.8817 1.0
H H4 4 0.2695 0.7290 0.6141 1.0
H H5 4 0.3487 0.6510 0.7936 1.0
H H6 4 0.3806 0.1640 0.0861 1.0
H H7 4 0.4351 0.5910 0.9472 1.0
H H8 4 0.4456 0.1430 0.1969 1.0
C C9 4 0.0328 0.0512 0.1490 1.0
C C10 4 0.1277 0.1538 0.6153 1.0
C C11 4 0.1430 0.2223 0.7289 1.0
C C12 4 0.1741 0.5284 0.0684 1.0
C C13 4 0.2060 0.1158 0.8012 1.0
C C14 4 0.2389 0.6410 0.1409 1.0
C C15 4 0.2557 0.5718 0.2550 1.0
C C16 4 0.3246 0.6998 0.3258 1.0
C C17 4 0.4507 0.6651 0.5867 1.0
N N18 4 0.3482 0.6193 0.4278 1.0
N N19 4 0.4129 0.7335 0.9845 1.0
N N20 4 0.4203 0.0693 0.1305 1.0
O O21 4 0.0606 0.2089 0.0630 1.0
O O22 4 0.0858 0.0946 0.2534 1.0
O O23 4 0.4901 0.2035 0.3650 1.0
]
|
[0.701,0.985,0.456,0.463,0.711,0.248,0.702,0.506,0.318,0.411,0.269,0.977,0.246,0.697,0.186,0.702,0.862,0.495,0.691,0.554,1.0,0.847,0.773,0.719,0.603,0.437,0.328,0.285,0.283,0.257,0.243,0.201,0.189,0.143,0.101,0.096,0.096,0.088,0.084,0.083]
|
COD
|
2200412
|
C16H20N4O6
|
data_[H40C32N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3450]
_cell_length_b [11.3530]
_cell_length_c [11.8380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C8N2O3]
_chemical_formula_sum '[H40 C32 N8 O12]'
_cell_volume [848.5551]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0070 0.6780 0.8700 1.0
H H1 4 0.0390 0.2100 0.9690 1.0
H H2 4 0.0500 0.1680 0.3110 1.0
H H3 4 0.2960 0.6610 0.2840 1.0
H H4 4 0.3210 0.5740 0.9460 1.0
H H5 4 0.3360 0.1790 0.7330 1.0
H H6 4 0.3410 0.0640 0.4260 1.0
H H7 4 0.4300 0.7460 0.5740 1.0
H H8 4 0.4350 0.2390 0.0200 1.0
H H9 4 0.4750 0.0090 0.8000 1.0
C C10 4 0.0225 0.1249 0.9788 1.0
C C11 4 0.0248 0.5963 0.1952 1.0
C C12 4 0.0523 0.1125 0.6605 1.0
C C13 4 0.0699 0.5078 0.8535 1.0
C C14 4 0.1538 0.5654 0.5742 1.0
C C15 4 0.1771 0.0678 0.0532 1.0
C C16 4 0.2239 0.5928 0.2516 1.0
C C17 4 0.2494 0.1106 0.7176 1.0
N N18 4 0.2624 0.5059 0.9104 1.0
N N19 4 0.3352 0.0092 0.7627 1.0
O O20 4 0.3001 0.6142 0.6389 1.0
O O21 4 0.3374 0.1191 0.1043 1.0
O O22 4 0.4879 0.7078 0.0225 1.0
]
|
[0.296,0.582,0.173,0.333,0.415,0.449,0.24,0.428,0.414,0.36,0.795,0.589,0.372,0.845,0.35,0.477,0.592,0.9,0.551,0.979,1.0,0.287,0.192,0.135,0.132,0.122,0.119,0.109,0.108,0.086,0.082,0.077,0.067,0.065,0.063,0.059,0.058,0.058,0.057,0.056]
|
COD
|
2215972
|
C22H24Cl2Cu2F2N4O12
|
data_[Cu2H24C22N4Cl2O12F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8124]
_cell_length_b [8.4132]
_cell_length_c [10.8144]
_cell_angle_alpha [103.1270]
_cell_angle_beta [96.2720]
_cell_angle_gamma [97.5690]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH12C11N2ClO6F]
_chemical_formula_sum '[Cu2 H24 C22 N4 Cl2 O12 F2]'
_cell_volume [679.0287]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0149 0.9067 0.3723 1.0
H H1 2 0.0062 0.7136 0.6790 1.0
H H2 2 0.0391 0.1924 0.1891 1.0
H H3 2 0.0661 0.4279 0.9054 1.0
H H4 2 0.0694 0.5502 0.2056 1.0
H H5 2 0.0860 0.8177 0.0869 1.0
H H6 2 0.1355 0.7351 0.8053 1.0
H H7 2 0.1780 0.9930 0.8150 1.0
H H8 2 0.2396 0.7240 0.1197 1.0
H H9 2 0.3024 0.4645 0.7821 1.0
H H10 2 0.3579 0.8117 0.6300 1.0
H H11 2 0.4248 0.9735 0.2412 1.0
H H12 2 0.4281 0.5201 0.2997 1.0
C C13 2 0.0077 0.6295 0.1745 1.0
C C14 2 0.0536 0.7862 0.7611 1.0
C C15 2 0.1400 0.7689 0.1512 1.0
C C16 2 0.2534 0.3680 0.7206 1.0
C C17 2 0.2955 0.1735 0.5123 1.0
C C18 2 0.3459 0.9911 0.2995 1.0
C C19 2 0.3570 0.3063 0.6204 1.0
C C20 2 0.3728 0.6586 0.4626 1.0
C C21 2 0.4006 0.1256 0.4157 1.0
C C22 2 0.4304 0.7847 0.5683 1.0
C C23 2 0.4725 0.6090 0.3693 1.0
N N24 2 0.1008 0.2997 0.7300 1.0
N N25 2 0.1980 0.8963 0.2721 1.0
Cl Cl26 2 0.3772 0.2352 0.0350 1.0
O O27 2 0.1343 0.0926 0.4999 1.0
O O28 2 0.1394 0.9372 0.7437 1.0
O O29 2 0.2525 0.0916 0.0236 1.0
O O30 2 0.2965 0.3775 0.0673 1.0
O O31 2 0.4365 0.2247 0.9146 1.0
O O32 2 0.4826 0.7572 0.8687 1.0
F F33 2 0.2068 0.5749 0.4510 1.0
]
|
[0.294,0.432,0.19,0.162,0.303,0.281,0.468,0.472,0.788,0.244,0.459,0.471,0.339,0.532,0.134,0.121,0.286,0.606,0.353,0.582,1.0,0.264,0.211,0.174,0.165,0.158,0.151,0.144,0.143,0.139,0.138,0.134,0.134,0.126,0.122,0.119,0.117,0.109,0.108,0.107]
|
COD
|
2234657
|
C15H16IN3O5
|
data_[H32C30I2N6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0504]
_cell_length_b [9.6941]
_cell_length_c [11.1893]
_cell_angle_alpha [106.4260]
_cell_angle_beta [91.7980]
_cell_angle_gamma [98.6060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C15IN3O5]
_chemical_formula_sum '[H32 C30 I2 N6 O10]'
_cell_volume [825.6539]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0028 0.7236 0.1322 1.0
H H1 2 0.0740 0.6384 0.5949 1.0
H H2 2 0.1044 0.9889 0.6915 1.0
H H3 2 0.1065 0.2332 0.2771 1.0
H H4 2 0.1295 0.4186 0.6178 1.0
H H5 2 0.1649 0.5371 0.0942 1.0
H H6 2 0.1660 0.0660 0.9252 1.0
H H7 2 0.1878 0.2062 0.6556 1.0
H H8 2 0.2187 0.8259 0.8881 1.0
H H9 2 0.2246 0.3202 0.1202 1.0
H H10 2 0.2837 0.0408 0.7631 1.0
H H11 2 0.2937 0.6674 0.4473 1.0
H H12 2 0.2970 0.6859 0.8834 1.0
H H13 2 0.3860 0.5836 0.5228 1.0
H H14 2 0.4116 0.8397 0.9239 1.0
H H15 2 0.4135 0.5609 0.3809 1.0
C C16 2 0.0087 0.2704 0.7796 1.0
C C17 2 0.0132 0.5833 0.2366 1.0
C C18 2 0.0247 0.6023 0.6564 1.0
C C19 2 0.0587 0.4706 0.6705 1.0
C C20 2 0.0824 0.3199 0.2662 1.0
C C21 2 0.1182 0.5029 0.1575 1.0
C C22 2 0.1537 0.3723 0.1726 1.0
C C23 2 0.1698 0.0619 0.7616 1.0
C C24 2 0.1731 0.2127 0.7435 1.0
C C25 2 0.2439 0.9405 0.2604 1.0
C C26 2 0.2707 0.9385 0.1288 1.0
C C27 2 0.3015 0.7873 0.9270 1.0
C C28 2 0.3213 0.0342 0.3721 1.0
C C29 2 0.3955 0.6303 0.4577 1.0
C C30 2 0.4610 0.1588 0.3937 1.0
I I31 2 0.3827 0.3626 0.8585 1.0
N N32 2 0.1303 0.8435 0.2953 1.0
N N33 2 0.1361 0.8760 0.4214 1.0
N N34 2 0.2526 0.9905 0.4681 1.0
O O35 2 0.0985 0.0534 0.8746 1.0
O O36 2 0.2669 0.8031 0.0570 1.0
O O37 2 0.2967 0.0478 0.0958 1.0
O O38 2 0.4410 0.8252 0.6826 1.0
O O39 2 0.4635 0.2505 0.5090 1.0
]
|
[0.303,0.422,0.296,0.266,0.224,0.395,0.362,0.254,0.314,0.214,0.272,0.517,0.41,0.305,0.508,0.65,0.554,0.239,0.532,0.119,1.0,0.53,0.522,0.473,0.467,0.456,0.455,0.449,0.437,0.408,0.403,0.368,0.365,0.364,0.353,0.353,0.347,0.342,0.33,0.315]
|
COD
|
2233664
|
C8H12CoO7
|
data_[Co8H96C64O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [10.3794]
_cell_length_b [18.9830]
_cell_length_c [10.5021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [CoH12C8O7]
_chemical_formula_sum '[Co8 H96 C64 O56]'
_cell_volume [2069.2513]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.2397 0.0334 0.2493 1.0
H H1 8 0.0346 0.4202 0.3480 1.0
H H2 8 0.0478 0.6413 0.5510 1.0
H H3 8 0.0483 0.0731 0.8026 1.0
H H4 8 0.0508 0.2376 0.7273 1.0
H H5 8 0.0728 0.7777 0.3738 1.0
H H6 8 0.0843 0.1013 0.0727 1.0
H H7 8 0.0895 0.2953 0.4224 1.0
H H8 8 0.1110 0.3110 0.2760 1.0
H H9 8 0.1121 0.0858 0.7089 1.0
H H10 8 0.2080 0.0569 0.0369 1.0
H H11 8 0.2148 0.2878 0.0023 1.0
H H12 8 0.2465 0.7927 0.7597 1.0
C C13 8 0.0217 0.6208 0.3584 1.0
C C14 8 0.0475 0.3092 0.3437 1.0
C C15 8 0.0633 0.2590 0.8103 1.0
C C16 8 0.0990 0.6203 0.4824 1.0
C C17 8 0.1443 0.4530 0.0216 1.0
C C18 8 0.1514 0.1341 0.4561 1.0
C C19 8 0.1804 0.3096 0.8104 1.0
C C20 8 0.2162 0.3297 0.9480 1.0
O O21 8 0.0868 0.8575 0.0548 1.0
O O22 8 0.1138 0.0991 0.3609 1.0
O O23 8 0.1226 0.0614 0.7759 1.0
O O24 8 0.1228 0.3742 0.7617 1.0
O O25 8 0.1470 0.4663 0.1378 1.0
O O26 8 0.1588 0.0833 0.0806 1.0
O O27 8 0.1779 0.4951 0.9348 1.0
]
|
[0.927,0.771,0.341,0.214,0.208,0.421,0.208,0.336,0.421,0.217,0.368,0.569,0.216,0.537,0.799,0.569,0.483,0.89,0.709,0.379,1.0,0.965,0.908,0.875,0.777,0.721,0.718,0.688,0.67,0.664,0.656,0.637,0.5,0.487,0.471,0.456,0.455,0.451,0.44,0.426]
|
COD
|
2213319
|
C12H7NO2
|
data_[H28C48N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1580]
_cell_length_b [5.6440]
_cell_length_c [19.3532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C12NO2]
_chemical_formula_sum '[H28 C48 N4 O8]'
_cell_volume [862.8958]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0808 0.6400 0.9748 1.0
H H1 4 0.1176 0.1640 0.7786 1.0
H H2 4 0.1391 0.5580 0.1041 1.0
H H3 4 0.2551 0.6810 0.2221 1.0
H H4 4 0.4172 0.0250 0.2462 1.0
H H5 4 0.4191 0.1590 0.5231 1.0
H H6 4 0.4734 0.2450 0.6524 1.0
C C7 4 0.0979 0.5801 0.3533 1.0
C C8 4 0.1528 0.7173 0.4842 1.0
C C9 4 0.1720 0.5699 0.4314 1.0
C C10 4 0.2089 0.7034 0.1135 1.0
C C11 4 0.2302 0.6574 0.5558 1.0
C C12 4 0.2621 0.2417 0.3779 1.0
C C13 4 0.2693 0.1377 0.9466 1.0
C C14 4 0.2773 0.7295 0.6819 1.0
C C15 4 0.3282 0.0541 0.0710 1.0
C C16 4 0.3485 0.2002 0.0142 1.0
C C17 4 0.3744 0.5219 0.6967 1.0
C C18 4 0.4007 0.1142 0.1429 1.0
N N19 4 0.1574 0.1191 0.8256 1.0
O O20 4 0.0040 0.7277 0.3193 1.0
O O21 4 0.3304 0.0611 0.3674 1.0
]
|
[0.374,0.352,0.381,0.368,0.141,0.562,0.395,0.381,0.792,0.21,0.317,0.416,0.761,0.413,0.521,0.317,0.958,0.511,0.368,0.786,1.0,0.625,0.411,0.397,0.238,0.192,0.181,0.169,0.151,0.148,0.135,0.117,0.11,0.099,0.091,0.088,0.083,0.082,0.078,0.077]
|
COD
|
2233629
|
C15H14N2O3
|
data_[H56C60N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3872]
_cell_length_b [13.0120]
_cell_length_c [13.5920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C15N2O3]
_chemical_formula_sum '[H56 C60 N8 O12]'
_cell_volume [1306.4936]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0544 0.1672 0.8412 1.0
H H1 4 0.0602 0.9908 0.8110 1.0
H H2 4 0.0608 0.8679 0.6894 1.0
H H3 4 0.0842 0.2357 0.3875 1.0
H H4 4 0.0964 0.6476 0.2630 1.0
H H5 4 0.1016 0.4528 0.5303 1.0
H H6 4 0.1215 0.5281 0.1399 1.0
H H7 4 0.1404 0.7437 0.3825 1.0
H H8 4 0.1604 0.9034 0.4356 1.0
H H9 4 0.1634 0.3569 0.1777 1.0
H H10 4 0.1856 0.2063 0.6121 1.0
H H11 4 0.1935 0.0826 0.4919 1.0
H H12 4 0.2038 0.2206 0.2933 1.0
H H13 4 0.2066 0.7445 0.8924 1.0
C C14 4 0.0846 0.0095 0.7463 1.0
C C15 4 0.0866 0.9358 0.6736 1.0
C C16 4 0.0922 0.6213 0.4591 1.0
C C17 4 0.1101 0.5785 0.2788 1.0
C C18 4 0.1136 0.5481 0.3775 1.0
C C19 4 0.1188 0.1113 0.7233 1.0
C C20 4 0.1266 0.5075 0.2053 1.0
C C21 4 0.1268 0.9616 0.5768 1.0
C C22 4 0.1324 0.8841 0.4997 1.0
C C23 4 0.1344 0.4438 0.3990 1.0
C C24 4 0.1510 0.4044 0.2284 1.0
C C25 4 0.1573 0.3705 0.3244 1.0
C C26 4 0.1604 0.1382 0.6278 1.0
C C27 4 0.1646 0.0639 0.5560 1.0
C C28 4 0.1874 0.2608 0.3518 1.0
N N29 4 0.0995 0.7901 0.5189 1.0
N N30 4 0.1159 0.7221 0.4408 1.0
O O31 4 0.0499 0.5917 0.5435 1.0
O O32 4 0.1126 0.1874 0.7937 1.0
O O33 4 0.1334 0.4072 0.4925 1.0
]
|
[0.277,0.288,0.288,0.548,0.163,0.291,0.315,0.315,0.151,0.462,0.486,0.168,0.482,0.23,0.546,0.486,0.546,0.489,0.489,0.347,1.0,0.664,0.644,0.542,0.237,0.172,0.168,0.167,0.153,0.136,0.117,0.11,0.107,0.081,0.08,0.08,0.08,0.068,0.068,0.067]
|
COD
|
2014103
|
As2CsH2O8Sc
|
data_[Cs4Sc4As8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5460]
_cell_length_b [9.3750]
_cell_length_c [15.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsScAs2(HO4)2]
_chemical_formula_sum '[Cs4 Sc4 As8 H8 O32]'
_cell_volume [778.5062]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2332 0.0028 0.3923 1.0
Sc Sc1 4 0.2460 0.0357 0.8464 1.0
As As2 4 0.2162 0.1510 0.0603 1.0
As As3 4 0.2778 0.7483 0.1894 1.0
H H4 4 0.2790 0.7210 0.5480 1.0
H H5 4 0.3100 0.1820 0.6580 1.0
O O6 4 0.0660 0.6350 0.7122 1.0
O O7 4 0.0727 0.6150 0.4212 1.0
O O8 4 0.2294 0.5894 0.2322 1.0
O O9 4 0.2416 0.1793 0.9531 1.0
O O10 4 0.2610 0.7074 0.0760 1.0
O O11 4 0.2809 0.1824 0.6051 1.0
O O12 4 0.4134 0.0341 0.1067 1.0
O O13 4 0.4420 0.1947 0.7792 1.0
]
|
[0.36,0.3,0.455,0.314,0.729,0.598,0.753,0.284,0.585,0.424,0.339,0.67,0.276,0.622,0.62,0.731,0.768,0.264,0.783,0.623,1.0,0.678,0.443,0.436,0.391,0.381,0.374,0.271,0.259,0.258,0.236,0.228,0.226,0.221,0.216,0.212,0.21,0.209,0.203,0.201]
|
COD
|
2222161
|
C32H31Br5Cl6N4Sn
|
data_[Sn4H124C128Br20N16Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.2308]
_cell_length_b [13.8983]
_cell_length_c [15.4961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH31C32Br5(N2Cl3)2]
_chemical_formula_sum '[Sn4 H124 C128 Br20 N16 Cl24]'
_cell_volume [3950.2306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.1172 0.7500 1.0
H H1 8 0.0033 0.2302 0.2517 0.5
H H2 8 0.0074 0.4343 0.7745 0.5
H H3 8 0.0194 0.4936 0.3683 0.5
H H4 8 0.0564 0.1113 0.5783 1.0
H H5 8 0.0681 0.1205 0.1210 1.0
H H6 8 0.1071 0.3874 0.6043 1.0
H H7 8 0.1158 0.1371 0.0019 1.0
H H8 8 0.1175 0.3138 0.6866 1.0
H H9 8 0.1196 0.4273 0.7047 1.0
H H10 8 0.1486 0.1135 0.2680 1.0
H H11 8 0.1657 0.1238 0.8461 1.0
H H12 8 0.1673 0.1128 0.5449 1.0
H H13 8 0.1802 0.3599 0.8320 1.0
H H14 8 0.1974 0.3832 0.5501 1.0
H H15 8 0.2305 0.1737 0.3950 1.0
H H16 8 0.2328 0.0587 0.3905 1.0
H H17 8 0.2392 0.1471 0.0210 1.0
C C18 8 0.0010 0.2983 0.2464 0.5
C C19 8 0.0052 0.4976 0.2691 0.5
C C20 8 0.0107 0.4548 0.3156 0.5
C C21 8 0.0139 0.3551 0.3234 0.5
C C22 8 0.0148 0.3411 0.3384 0.5
C C23 8 0.0180 0.4408 0.3462 0.5
C C24 8 0.1007 0.1174 0.7153 1.0
C C25 8 0.1011 0.1142 0.6259 1.0
C C26 8 0.1192 0.1245 0.1305 1.0
C C27 8 0.1323 0.3762 0.6685 1.0
C C28 8 0.1660 0.1216 0.7850 1.0
C C29 8 0.1670 0.1150 0.6060 1.0
C C30 8 0.1670 0.1204 0.2178 1.0
C C31 8 0.2209 0.1403 0.0712 1.0
C C32 8 0.2313 0.3638 0.8415 1.0
C C33 8 0.2319 0.1224 0.7651 1.0
C C34 8 0.2323 0.1191 0.6756 1.0
C C35 8 0.2386 0.3823 0.6057 1.0
C C36 8 0.2418 0.1262 0.2318 1.0
Br Br37 8 0.0258 0.2963 0.4343 0.5
Br Br38 8 0.0537 0.2564 0.8749 1.0
Br Br39 8 0.0573 0.0187 0.3769 1.0
N N40 8 0.1461 0.1345 0.0572 1.0
N N41 8 0.2115 0.3764 0.6836 1.0
Cl Cl42 8 0.0376 0.4970 0.4495 0.5
Cl Cl43 8 0.0380 0.2751 0.4367 0.5
Cl Cl44 8 0.1859 0.3788 0.3496 1.0
Cl Cl45 8 0.1874 0.3743 0.1461 1.0
]
|
[0.548,0.303,0.305,0.446,0.285,0.431,0.629,0.42,0.349,0.629,0.807,0.391,0.596,0.215,0.355,0.267,0.544,0.366,0.318,0.72,1.0,0.817,0.765,0.655,0.413,0.401,0.397,0.389,0.38,0.373,0.353,0.335,0.335,0.33,0.298,0.29,0.268,0.267,0.263,0.255]
|
COD
|
2218980
|
C23H18ClN3O3
|
data_[H72C92N12Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9254]
_cell_length_b [26.1510]
_cell_length_c [10.6002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C23N3ClO3]
_chemical_formula_sum '[H72 C92 N12 Cl4 O12]'
_cell_volume [2090.6805]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0088 0.5517 0.9890 1.0
H H1 4 0.0269 0.1106 0.1175 1.0
H H2 4 0.0379 0.2238 0.0662 1.0
H H3 4 0.0827 0.6302 0.0857 1.0
H H4 4 0.0994 0.1980 0.6675 1.0
H H5 4 0.1093 0.6560 0.7591 1.0
H H6 4 0.1195 0.1793 0.3499 1.0
H H7 4 0.1214 0.5223 0.7766 1.0
H H8 4 0.1470 0.0635 0.7968 1.0
H H9 4 0.2369 0.6868 0.4659 1.0
H H10 4 0.2383 0.5678 0.4563 1.0
H H11 4 0.2710 0.0184 0.5517 1.0
H H12 4 0.3663 0.0222 0.1812 1.0
H H13 4 0.3923 0.7014 0.1467 1.0
H H14 4 0.4033 0.2123 0.3119 1.0
H H15 4 0.4285 0.6489 0.3316 1.0
H H16 4 0.4513 0.5191 0.6124 1.0
H H17 4 0.4519 0.5270 0.7591 1.0
C C18 4 0.0019 0.5928 0.4622 1.0
C C19 4 0.0112 0.7128 0.8449 1.0
C C20 4 0.0316 0.1179 0.4280 1.0
C C21 4 0.0476 0.7406 0.4057 1.0
C C22 4 0.0691 0.0649 0.8468 1.0
C C23 4 0.0766 0.0703 0.4871 1.0
C C24 4 0.0918 0.5400 0.6968 1.0
C C25 4 0.1150 0.0919 0.9643 1.0
C C26 4 0.1361 0.6874 0.8019 1.0
C C27 4 0.1498 0.1474 0.3891 1.0
C C28 4 0.1613 0.5672 0.5071 1.0
C C29 4 0.2093 0.5409 0.6248 1.0
C C30 4 0.2118 0.7186 0.4250 1.0
C C31 4 0.2415 0.0501 0.5111 1.0
C C32 4 0.2875 0.1189 0.0070 1.0
C C33 4 0.3004 0.7091 0.8229 1.0
C C34 4 0.3181 0.1265 0.4121 1.0
C C35 4 0.3402 0.7438 0.3833 1.0
C C36 4 0.3644 0.0791 0.4719 1.0
C C37 4 0.3858 0.5137 0.6738 1.0
C C38 4 0.4747 0.1719 0.1698 1.0
C C39 4 0.4808 0.2197 0.0899 1.0
C C40 4 0.4916 0.1866 0.3120 1.0
N N41 4 0.4019 0.6076 0.0702 1.0
N N42 4 0.4614 0.5692 0.0193 1.0
N N43 4 0.4679 0.1431 0.3880 1.0
Cl Cl44 4 0.4566 0.6770 0.7669 1.0
O O45 4 0.3085 0.1461 0.1193 1.0
O O46 4 0.3492 0.2372 0.0120 1.0
O O47 4 0.3995 0.1173 0.9525 1.0
]
|
[0.611,0.304,0.226,0.075,0.316,0.607,0.142,0.56,0.273,0.13,0.665,0.359,0.667,0.582,0.267,0.278,0.587,0.2,0.499,0.412,1.0,0.879,0.531,0.374,0.371,0.339,0.325,0.265,0.264,0.245,0.241,0.228,0.201,0.193,0.186,0.179,0.163,0.152,0.15,0.144]
|
COD
|
2020828
|
C18H20N6O4
|
data_[H40C36N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.3677]
_cell_length_b [14.0232]
_cell_length_c [15.1816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H10C9N3O2]
_chemical_formula_sum '[H40 C36 N12 O8]'
_cell_volume [924.5031]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0020 0.0940 0.8370 1.0
H H1 2 0.0306 0.2567 0.4040 1.0
H H2 2 0.1052 0.1278 0.0993 1.0
H H3 2 0.1332 0.4183 0.5045 1.0
H H4 2 0.2003 0.4109 0.9219 1.0
H H5 2 0.2195 0.2369 0.5493 1.0
H H6 2 0.3274 0.4748 0.5574 1.0
H H7 2 0.3279 0.2567 0.8827 1.0
H H8 2 0.3329 0.1588 0.7102 1.0
H H9 2 0.3573 0.3630 0.2357 1.0
H H10 2 0.5680 0.2124 0.2437 1.0
H H11 2 0.6120 0.0020 0.1090 1.0
H H12 2 0.6242 0.4047 0.4620 1.0
H H13 2 0.6318 0.4364 0.7041 1.0
H H14 2 0.7021 0.4154 0.0132 1.0
H H15 2 0.7579 0.2857 0.6588 1.0
H H16 2 0.7682 0.4548 0.3898 1.0
H H17 2 0.9172 0.2670 0.0133 1.0
H H18 2 0.9756 0.1322 0.6914 1.0
H H19 2 0.9855 0.1085 0.1937 1.0
C C20 2 0.0529 0.2531 0.7655 1.0
C C21 2 0.1048 0.3849 0.8680 1.0
C C22 2 0.1367 0.1556 0.7372 1.0
C C23 2 0.1396 0.1999 0.4209 1.0
C C24 2 0.1843 0.2925 0.8446 1.0
C C25 2 0.2586 0.1888 0.5079 1.0
C C26 2 0.3401 0.0564 0.3878 1.0
C C27 2 0.3639 0.0152 0.8138 1.0
C C28 2 0.4668 0.0457 0.4743 1.0
C C29 2 0.4698 0.3427 0.1889 1.0
C C30 2 0.5967 0.2527 0.1950 1.0
C C31 2 0.6613 0.0376 0.0039 1.0
C C32 2 0.6690 0.3730 0.0600 1.0
C C33 2 0.7688 0.2222 0.1278 1.0
C C34 2 0.7760 0.3999 0.7413 1.0
C C35 2 0.8016 0.2849 0.0602 1.0
C C36 2 0.8499 0.3092 0.7141 1.0
C C37 2 0.9192 0.1252 0.1312 1.0
N N38 2 0.1699 0.0881 0.8107 1.0
N N39 2 0.1716 0.1331 0.3588 1.0
N N40 2 0.4263 0.1135 0.5363 1.0
N N41 2 0.4923 0.4034 0.1225 1.0
N N42 2 0.7147 0.0509 0.0921 1.0
N N43 2 0.9001 0.4385 0.8180 1.0
O O44 2 0.3065 0.4183 0.5379 1.0
O O45 2 0.5478 0.0006 0.7578 1.0
O O46 2 0.7645 0.4014 0.4268 1.0
O O47 2 0.7750 0.0892 0.9491 1.0
]
|
[0.25,0.208,0.25,0.253,0.208,0.253,0.27,0.27,0.26,0.26,0.318,0.318,0.293,0.348,0.348,0.293,0.311,0.311,0.438,0.438,1.0,0.883,0.876,0.797,0.77,0.751,0.612,0.609,0.549,0.497,0.433,0.427,0.424,0.407,0.402,0.383,0.34,0.325,0.311,0.307]
|
COD
|
2213655
|
C13H12N2O2
|
data_[H48C52N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6101]
_cell_length_b [9.2780]
_cell_length_c [21.7080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12C13(NO)2]
_chemical_formula_sum '[H48 C52 N8 O8]'
_cell_volume [1129.9124]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0408 0.7007 0.9725 1.0
H H1 4 0.0506 0.5383 0.9527 1.0
H H2 4 0.0529 0.7964 0.7016 1.0
H H3 4 0.0720 0.1297 0.0702 1.0
H H4 4 0.0818 0.0071 0.2863 1.0
H H5 4 0.1010 0.4780 0.6380 1.0
H H6 4 0.1036 0.2435 0.3833 1.0
H H7 4 0.1088 0.3417 0.0147 1.0
H H8 4 0.1258 0.7477 0.8026 1.0
H H9 4 0.1863 0.5897 0.0119 1.0
H H10 4 0.2233 0.6064 0.3575 1.0
H H11 4 0.2495 0.8629 0.1251 1.0
C C12 4 0.0117 0.8325 0.4562 1.0
C C13 4 0.0332 0.7054 0.4228 1.0
C C14 4 0.0415 0.7093 0.6806 1.0
C C15 4 0.0443 0.9520 0.2518 1.0
C C16 4 0.0462 0.6031 0.9871 1.0
C C17 4 0.0693 0.2959 0.3478 1.0
C C18 4 0.1313 0.1959 0.8685 1.0
C C19 4 0.1414 0.8690 0.1574 1.0
C C20 4 0.1514 0.0674 0.9023 1.0
C C21 4 0.1673 0.9450 0.4464 1.0
C C22 4 0.1715 0.3796 0.2480 1.0
C C23 4 0.2095 0.6918 0.3796 1.0
C C24 4 0.2295 0.3008 0.3000 1.0
N N25 4 0.1795 0.6054 0.6962 1.0
N N26 4 0.2010 0.9487 0.2063 1.0
O O27 4 0.0051 0.9541 0.8933 1.0
O O28 4 0.1599 0.0745 0.4768 1.0
]
|
[0.217,0.247,0.275,0.253,0.309,0.288,0.21,0.496,0.308,0.367,0.28,0.251,0.198,0.543,0.332,0.253,0.334,0.525,0.324,0.139,1.0,0.862,0.546,0.471,0.404,0.345,0.332,0.282,0.272,0.271,0.258,0.242,0.219,0.215,0.211,0.203,0.183,0.179,0.178,0.178]
|
COD
|
2232873
|
C13H16O6
|
data_[H64C52O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2277]
_cell_length_b [14.8549]
_cell_length_c [17.0509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16C13O6]
_chemical_formula_sum '[H64 C52 O24]'
_cell_volume [1324.1211]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0111 0.3521 0.2517 1.0
H H1 4 0.0353 0.5393 0.2205 1.0
H H2 4 0.0898 0.0229 0.0927 1.0
H H3 4 0.0926 0.3146 0.0629 1.0
H H4 4 0.1014 0.3466 0.8089 1.0
H H5 4 0.1016 0.5424 0.8806 1.0
H H6 4 0.1115 0.7566 0.2267 1.0
H H7 4 0.1432 0.7373 0.5771 1.0
H H8 4 0.1527 0.2990 0.5438 1.0
H H9 4 0.1674 0.9143 0.5742 1.0
H H10 4 0.1814 0.0032 0.3383 1.0
H H11 4 0.1851 0.8050 0.3075 1.0
H H12 4 0.1871 0.6397 0.6144 1.0
H H13 4 0.2018 0.4423 0.6076 1.0
H H14 4 0.2365 0.9170 0.9974 1.0
H H15 4 0.2406 0.3006 0.4150 1.0
C C16 4 0.0052 0.5871 0.9130 1.0
C C17 4 0.0295 0.8706 0.7236 1.0
C C18 4 0.1114 0.0577 0.3126 1.0
C C19 4 0.1141 0.6360 0.4972 1.0
C C20 4 0.1406 0.1390 0.7126 1.0
C C21 4 0.1419 0.0397 0.5224 1.0
C C22 4 0.1428 0.8147 0.2521 1.0
C C23 4 0.1501 0.5813 0.0767 1.0
C C24 4 0.1854 0.6549 0.9479 1.0
C C25 4 0.1930 0.9006 0.7642 1.0
C C26 4 0.2130 0.0411 0.0515 1.0
C C27 4 0.2222 0.6782 0.5690 1.0
C C28 4 0.2436 0.6542 0.0231 1.0
O O29 4 0.0279 0.1209 0.3710 1.0
O O30 4 0.0384 0.5094 0.0346 1.0
O O31 4 0.0477 0.6089 0.7570 1.0
O O32 4 0.0792 0.0794 0.9856 1.0
O O33 4 0.1822 0.6517 0.4308 1.0
O O34 4 0.1844 0.1330 0.6344 1.0
]
|
[0.328,0.326,0.326,0.265,0.442,0.442,0.349,0.565,0.565,0.275,0.333,0.333,0.272,0.425,0.208,0.208,0.258,0.258,0.425,0.185,1.0,0.997,0.977,0.904,0.798,0.782,0.721,0.669,0.667,0.655,0.625,0.614,0.601,0.581,0.574,0.568,0.566,0.563,0.562,0.487]
|
COD
|
2221837
|
C13H16O3S
|
data_[H64C52S4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0510]
_cell_length_b [10.0875]
_cell_length_c [11.3672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C13SO3]
_chemical_formula_sum '[H64 C52 S4 O12]'
_cell_volume [1264.2675]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0360 0.0989 0.1202 1.0
H H1 4 0.0550 0.5018 0.7249 1.0
H H2 4 0.0711 0.5674 0.3005 1.0
H H3 4 0.0755 0.6930 0.9657 1.0
H H4 4 0.1238 0.0360 0.4735 1.0
H H5 4 0.1370 0.5307 0.0986 1.0
H H6 4 0.1504 0.1479 0.9124 1.0
H H7 4 0.1782 0.6560 0.8831 1.0
H H8 4 0.2368 0.0918 0.1636 1.0
H H9 4 0.3067 0.1024 0.5701 1.0
H H10 4 0.3338 0.0191 0.4582 1.0
H H11 4 0.3463 0.5823 0.1913 1.0
H H12 4 0.3502 0.0849 0.9400 1.0
H H13 4 0.4163 0.7239 0.9928 1.0
H H14 4 0.4371 0.1585 0.1895 1.0
H H15 4 0.4598 0.5532 0.1195 1.0
C C16 4 0.0152 0.0786 0.1988 1.0
C C17 4 0.1590 0.6635 0.9648 1.0
C C18 4 0.1701 0.5280 0.0217 1.0
C C19 4 0.1735 0.2153 0.2856 1.0
C C20 4 0.2083 0.1874 0.8682 1.0
C C21 4 0.2402 0.7339 0.5244 1.0
C C22 4 0.2595 0.1568 0.2187 1.0
C C23 4 0.3013 0.0146 0.5353 1.0
C C24 4 0.3274 0.1497 0.8847 1.0
C C25 4 0.3690 0.7223 0.0627 1.0
C C26 4 0.3759 0.5821 0.1128 1.0
C C27 4 0.3793 0.1962 0.2350 1.0
C C28 4 0.4143 0.2085 0.8184 1.0
S S29 4 0.4328 0.6519 0.6655 1.0
O O30 4 0.0531 0.1845 0.2760 1.0
O O31 4 0.2075 0.6209 0.5377 1.0
O O32 4 0.3787 0.6787 0.7797 1.0
]
|
[0.282,0.328,0.44,0.406,0.39,0.445,0.531,0.35,0.299,0.416,0.543,0.35,0.521,0.538,0.517,0.419,0.483,0.281,0.544,0.417,1.0,0.837,0.705,0.66,0.642,0.632,0.615,0.584,0.583,0.573,0.565,0.537,0.504,0.504,0.498,0.498,0.487,0.475,0.438,0.431]
|
COD
|
2219240
|
C20H18N2O3
|
data_[H72C80N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6750]
_cell_length_b [17.9370]
_cell_length_c [8.5080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C20N2O3]
_chemical_formula_sum '[H72 C80 N8 O12]'
_cell_volume [1671.1646]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0374 0.5883 0.2339 1.0
H H1 4 0.0584 0.0761 0.1773 1.0
H H2 4 0.0751 0.1457 0.9005 1.0
H H3 4 0.0813 0.5785 0.4290 1.0
H H4 4 0.0859 0.7282 0.4218 1.0
H H5 4 0.1477 0.0438 0.4409 1.0
H H6 4 0.2000 0.2348 0.9956 1.0
H H7 4 0.2356 0.6735 0.6370 1.0
H H8 4 0.2577 0.0192 0.9986 1.0
H H9 4 0.2596 0.5264 0.6567 1.0
H H10 4 0.2768 0.1775 0.6866 1.0
H H11 4 0.2878 0.5154 0.1593 1.0
H H12 4 0.3464 0.0424 0.1770 1.0
H H13 4 0.3786 0.6295 0.3101 1.0
H H14 4 0.3827 0.7447 0.8316 1.0
H H15 4 0.3972 0.5610 0.8950 1.0
H H16 4 0.4194 0.1170 0.9028 1.0
H H17 4 0.4617 0.1239 0.3872 1.0
C C18 4 0.0218 0.5633 0.3242 1.0
C C19 4 0.0487 0.6259 0.8391 1.0
C C20 4 0.0490 0.1644 0.7918 1.0
C C21 4 0.0564 0.5494 0.8276 1.0
C C22 4 0.1381 0.6635 0.9761 1.0
C C23 4 0.1444 0.7420 0.9979 1.0
C C24 4 0.1458 0.5079 0.9494 1.0
C C25 4 0.2290 0.5434 0.0791 1.0
C C26 4 0.2297 0.6211 0.0967 1.0
C C27 4 0.2336 0.7252 0.6269 1.0
C C28 4 0.2622 0.1924 0.3640 1.0
C C29 4 0.3085 0.0010 0.1064 1.0
C C30 4 0.3197 0.6577 0.2302 1.0
C C31 4 0.3220 0.7322 0.2438 1.0
C C32 4 0.3425 0.1543 0.6687 1.0
C C33 4 0.3530 0.1573 0.5105 1.0
C C34 4 0.4276 0.1175 0.7979 1.0
C C35 4 0.4517 0.1222 0.4909 1.0
C C36 4 0.4631 0.5845 0.8784 1.0
C C37 4 0.4763 0.5818 0.7234 1.0
N N38 4 0.1001 0.2237 0.7604 1.0
N N39 4 0.1900 0.2459 0.3945 1.0
O O40 4 0.0293 0.0158 0.8049 1.0
O O41 4 0.2513 0.1741 0.2183 1.0
O O42 4 0.3981 0.5454 0.5875 1.0
]
|
[0.391,0.257,0.271,0.257,0.355,0.383,0.425,0.429,0.276,0.274,0.603,0.518,0.518,0.802,0.109,0.546,0.71,0.514,0.826,0.711,1.0,0.799,0.469,0.457,0.347,0.235,0.208,0.182,0.154,0.149,0.131,0.129,0.122,0.117,0.111,0.105,0.104,0.093,0.091,0.091]
|
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