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
|
2017145
|
C15H24N2O4
|
data_[H48C30N4O8]
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 [5.1861]
_cell_length_b [29.6980]
_cell_length_c [5.4158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H24C15(NO2)2]
_chemical_formula_sum '[H48 C30 N4 O8]'
_cell_volume [781.9516]
_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 0.0210 0.2419 0.2880 1.0
H H1 2 0.0340 0.6623 0.0380 1.0
H H2 2 0.0491 0.4982 0.3320 1.0
H H3 2 0.1043 0.9590 0.0496 1.0
H H4 2 0.1094 0.8742 0.3861 1.0
H H5 2 0.1314 0.5878 0.9823 1.0
H H6 2 0.1493 0.8231 0.3356 1.0
H H7 2 0.1553 0.3190 0.1996 1.0
H H8 2 0.1920 0.2377 0.5590 1.0
H H9 2 0.2076 0.0561 0.5904 1.0
H H10 2 0.2100 0.6659 0.3070 1.0
H H11 2 0.2330 0.2060 0.3590 1.0
H H12 2 0.2400 0.7000 0.1110 1.0
H H13 2 0.2601 0.5410 0.6958 1.0
H H14 2 0.2649 0.3912 0.0918 1.0
H H15 2 0.2746 0.3172 0.5074 1.0
H H16 2 0.3062 0.4025 0.3858 1.0
H H17 2 0.3074 0.5877 0.2825 1.0
H H18 2 0.3202 0.8598 0.2519 1.0
H H19 2 0.3792 0.8392 0.7765 1.0
H H20 2 0.4087 0.1446 0.7811 1.0
H H21 2 0.4140 0.7592 0.5273 1.0
H H22 2 0.4668 0.9157 0.7310 1.0
H H23 2 0.4866 0.9826 0.3726 1.0
C C24 2 0.1161 0.0061 0.7977 1.0
C C25 2 0.2020 0.9837 0.0236 1.0
C C26 2 0.2403 0.8517 0.3812 1.0
C C27 2 0.2699 0.0414 0.7523 1.0
C C28 2 0.3164 0.5916 0.1079 1.0
C C29 2 0.3207 0.3132 0.3498 1.0
C C30 2 0.3974 0.3936 0.2668 1.0
C C31 2 0.4054 0.2644 0.3375 1.0
C C32 2 0.4093 0.6396 0.0854 1.0
C C33 2 0.4178 0.2530 0.0647 1.0
C C34 2 0.4192 0.5324 0.8317 1.0
C C35 2 0.4199 0.6504 0.8121 1.0
C C36 2 0.4287 0.9972 0.2103 1.0
C C37 2 0.4638 0.8483 0.6484 1.0
C C38 2 0.4919 0.5551 0.0625 1.0
N N39 2 0.1974 0.2349 0.3884 1.0
N N40 2 0.2052 0.6701 0.1385 1.0
O O41 2 0.1937 0.6584 0.6354 1.0
O O42 2 0.1937 0.2439 0.8888 1.0
O O43 2 0.3525 0.1501 0.2153 1.0
O O44 2 0.3534 0.7544 0.9634 1.0
]
|
[0.203,0.778,0.713,0.394,0.033,0.375,0.38,0.205,0.197,0.33,0.205,0.562,0.411,0.775,0.831,0.512,0.83,0.566,0.593,0.647,1.0,0.64,0.538,0.418,0.377,0.348,0.344,0.333,0.305,0.305,0.296,0.273,0.186,0.163,0.161,0.136,0.13,0.127,0.126,0.125]
|
COD
|
2228102
|
C10H17N3O5S
|
data_[H34C20S2N6O10]
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]
_cell_length_a [4.6645]
_cell_length_b [10.4006]
_cell_length_c [13.5381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H17C10SN3O5]
_chemical_formula_sum '[H34 C20 S2 N6 O10]'
_cell_volume [649.2700]
_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 0.0240 0.3659 0.1092 1.0
H H1 2 0.0758 0.5822 0.6867 1.0
H H2 2 0.1220 0.9670 0.8588 1.0
H H3 2 0.1270 0.6711 0.9696 1.0
H H4 2 0.1320 0.8460 0.3945 1.0
H H5 2 0.1400 0.8410 0.1046 1.0
H H6 2 0.1452 0.6188 0.8027 1.0
H H7 2 0.1523 0.2237 0.8348 1.0
H H8 2 0.1620 0.1780 0.0220 1.0
H H9 2 0.1764 0.8028 0.7047 1.0
H H10 2 0.2141 0.1873 0.4453 1.0
H H11 2 0.2800 0.4620 0.5106 1.0
H H12 2 0.2932 0.4726 0.3427 1.0
H H13 2 0.3560 0.5170 0.1785 1.0
H H14 2 0.4188 0.7350 0.6505 1.0
H H15 2 0.4760 0.9852 0.2978 1.0
H H16 2 0.4887 0.7715 0.7665 1.0
C C17 2 0.0842 0.2493 0.7680 1.0
C C18 2 0.1425 0.2258 0.5873 1.0
C C19 2 0.2152 0.1920 0.6887 1.0
C C20 2 0.2305 0.6113 0.7403 1.0
C C21 2 0.2683 0.1646 0.5135 1.0
C C22 2 0.3380 0.7416 0.7131 1.0
C C23 2 0.4257 0.9631 0.1597 1.0
C C24 2 0.4303 0.0966 0.7131 1.0
C C25 2 0.4389 0.5359 0.3602 1.0
C C26 2 0.4744 0.0696 0.5406 1.0
S S27 2 0.4784 0.5000 0.9539 1.0
N N28 2 0.1216 0.8338 0.2471 1.0
N N29 2 0.2187 0.8730 0.1605 1.0
N N30 2 0.4622 0.5156 0.7541 1.0
O O31 2 0.0077 0.2198 0.0191 1.0
O O32 2 0.0357 0.4270 0.1504 1.0
O O33 2 0.0480 0.8223 0.4425 1.0
O O34 2 0.4114 0.5112 0.5355 1.0
O O35 2 0.4995 0.0669 0.8110 1.0
]
|
[0.287,0.287,0.36,0.36,0.304,0.434,0.384,0.384,0.294,0.498,0.294,0.533,0.498,0.296,0.359,0.359,0.604,0.442,0.442,0.604,1.0,0.948,0.375,0.364,0.327,0.3,0.287,0.282,0.259,0.254,0.25,0.25,0.245,0.241,0.208,0.207,0.188,0.188,0.186,0.181]
|
COD
|
2239435
|
C10H12Cl2MnO6
|
data_[Mn1H12C10Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [5.0784]
_cell_length_b [8.1255]
_cell_length_c [8.9003]
_cell_angle_alpha [102.7180]
_cell_angle_beta [105.1750]
_cell_angle_gamma [101.0920]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH12C10(ClO3)2]
_chemical_formula_sum '[Mn1 H12 C10 Cl2 O6]'
_cell_volume [333.3489]
_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
[
Mn Mn0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0697 0.2656 0.3696 1.0
H H2 2 0.1781 0.8842 0.4896 1.0
H H3 2 0.2228 0.7222 0.7448 1.0
H H4 2 0.2430 0.6979 0.4811 1.0
H H5 2 0.3090 0.0250 0.8130 1.0
H H6 2 0.4705 0.8721 0.6040 1.0
C C7 2 0.1340 0.7952 0.6824 1.0
C C8 2 0.1486 0.3811 0.0579 1.0
C C9 2 0.1523 0.6829 0.0653 1.0
C C10 2 0.2681 0.8140 0.5530 1.0
C C11 2 0.2807 0.5610 0.1199 1.0
Cl Cl12 2 0.3836 0.3687 0.7398 1.0
O O13 2 0.1641 0.9622 0.7924 1.0
O O14 2 0.2600 0.2651 0.0970 1.0
O O15 2 0.2640 0.8461 0.1083 1.0
]
|
[0.263,0.356,0.252,0.26,0.376,0.371,0.443,0.634,0.438,0.514,0.599,0.527,0.514,0.274,0.574,0.454,0.397,0.569,0.664,0.774,1.0,0.812,0.489,0.434,0.418,0.416,0.354,0.336,0.328,0.309,0.297,0.281,0.28,0.277,0.259,0.259,0.252,0.235,0.234,0.232]
|
COD
|
2230872
|
C15H20O4
|
data_[H80C60O16]
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 [6.4210]
_cell_length_b [13.5040]
_cell_length_c [15.6190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H20C15O4]
_chemical_formula_sum '[H80 C60 O16]'
_cell_volume [1354.3107]
_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 0.0015 0.8295 0.4309 1.0
H H1 4 0.0024 0.2507 0.2862 1.0
H H2 4 0.0277 0.2980 0.7958 1.0
H H3 4 0.0522 0.5557 0.0882 1.0
H H4 4 0.0524 0.6178 0.3674 1.0
H H5 4 0.0570 0.8348 0.5285 1.0
H H6 4 0.0599 0.5403 0.4978 1.0
H H7 4 0.0665 0.1697 0.6553 1.0
H H8 4 0.0753 0.9972 0.8320 1.0
H H9 4 0.1063 0.8394 0.7837 1.0
H H10 4 0.1162 0.2334 0.3769 1.0
H H11 4 0.1390 0.6474 0.5221 1.0
H H12 4 0.1476 0.5845 0.9443 1.0
H H13 4 0.1599 0.9647 0.2378 1.0
H H14 4 0.1764 0.9016 0.4627 1.0
H H15 4 0.2162 0.5730 0.6797 1.0
H H16 4 0.2181 0.4815 0.3319 1.0
H H17 4 0.2284 0.9874 0.5967 1.0
H H18 4 0.2381 0.8666 0.2805 1.0
H H19 4 0.2413 0.3228 0.8866 1.0
C C20 4 0.0094 0.2617 0.3450 1.0
C C21 4 0.0186 0.8508 0.7373 1.0
C C22 4 0.0356 0.0262 0.7769 1.0
C C23 4 0.0403 0.4422 0.7815 1.0
C C24 4 0.0444 0.8724 0.4766 1.0
C C25 4 0.0736 0.5222 0.9338 1.0
C C26 4 0.1172 0.4538 0.0111 1.0
C C27 4 0.1244 0.8359 0.0233 1.0
C C28 4 0.1315 0.8171 0.1172 1.0
C C29 4 0.1518 0.0478 0.5822 1.0
C C30 4 0.1689 0.5888 0.4884 1.0
C C31 4 0.1819 0.4706 0.8549 1.0
C C32 4 0.1881 0.1260 0.6526 1.0
C C33 4 0.1886 0.6141 0.3941 1.0
C C34 4 0.2238 0.0809 0.7410 1.0
O O35 4 0.0193 0.7976 0.9692 1.0
O O36 4 0.1222 0.5980 0.7079 1.0
O O37 4 0.1301 0.5076 0.0901 1.0
O O38 4 0.2403 0.0909 0.5042 1.0
]
|
[0.221,0.146,0.276,0.253,0.244,0.332,0.166,0.268,0.493,0.145,0.306,0.436,0.39,0.181,0.126,0.435,0.516,0.317,0.228,0.354,1.0,0.947,0.491,0.483,0.453,0.451,0.36,0.353,0.3,0.294,0.275,0.273,0.263,0.259,0.255,0.236,0.235,0.204,0.199,0.193]
|
COD
|
2228303
|
C36H30ClNP2
|
data_[P8H120C144N4Cl4]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.0940]
_cell_length_b [10.4990]
_cell_length_c [18.6150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P2H30C36NCl]
_chemical_formula_sum '[P8 H120 C144 N4 Cl4]'
_cell_volume [2913.1508]
_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 8 0.0392 0.1800 0.3272 1.0
H H1 8 0.0300 0.0724 0.6962 1.0
H H2 8 0.0316 0.4543 0.3171 1.0
H H3 8 0.0685 0.3796 0.9005 1.0
H H4 8 0.0780 0.2239 0.0660 1.0
H H5 8 0.1081 0.0726 0.8804 1.0
H H6 8 0.1183 0.1982 0.4758 1.0
H H7 8 0.1298 0.4262 0.0204 1.0
H H8 8 0.1495 0.1844 0.6601 1.0
H H9 8 0.1512 0.4050 0.1902 1.0
H H10 8 0.1548 0.3635 0.5585 1.0
H H11 8 0.1708 0.3888 0.7384 1.0
H H12 8 0.1964 0.2223 0.2688 1.0
H H13 8 0.1991 0.1109 0.0325 1.0
H H14 8 0.2361 0.0908 0.5807 1.0
H H15 8 0.2385 0.1868 0.8674 1.0
C C16 8 0.0430 0.0867 0.1356 1.0
C C17 8 0.0563 0.4357 0.3662 1.0
C C18 8 0.0642 0.0349 0.6631 1.0
C C19 8 0.0703 0.3103 0.3884 1.0
C C20 8 0.0784 0.4656 0.9155 1.0
C C21 8 0.0930 0.1418 0.0857 1.0
C C22 8 0.1079 0.2840 0.4606 1.0
C C23 8 0.1148 0.4936 0.9867 1.0
C C24 8 0.1297 0.3816 0.5095 1.0
C C25 8 0.1355 0.1011 0.6419 1.0
C C26 8 0.1391 0.0852 0.3256 1.0
C C27 8 0.1520 0.0357 0.8554 1.0
C C28 8 0.1647 0.0742 0.0658 1.0
C C29 8 0.1865 0.0461 0.5940 1.0
C C30 8 0.2043 0.4513 0.1863 1.0
C C31 8 0.2054 0.1398 0.2897 1.0
C C32 8 0.2161 0.4266 0.7153 1.0
C C33 8 0.2303 0.1030 0.8482 1.0
N N34 4 0.0000 0.2406 0.2500 1.0
Cl Cl35 4 0.0000 0.3013 0.7500 1.0
]
|
[0.491,0.234,0.423,0.665,0.871,0.906,0.398,0.33,0.265,0.195,0.466,0.395,0.785,0.426,0.288,0.262,0.339,0.745,0.513,0.281,1.0,0.708,0.202,0.182,0.173,0.165,0.162,0.16,0.151,0.148,0.131,0.129,0.123,0.12,0.119,0.118,0.112,0.111,0.11,0.11]
|
COD
|
2224799
|
C8H16Mo2N4O13
|
data_[Mo8H64C32N16O52]
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 [10.7509]
_cell_length_b [14.5170]
_cell_length_c [11.3661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mo2H16C8N4O13]
_chemical_formula_sum '[Mo8 H64 C32 N16 O52]'
_cell_volume [1772.4800]
_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 0.2035 0.2398 0.5911 1.0
Mo Mo1 4 0.4186 0.2145 0.0209 1.0
H H2 4 0.0300 0.5200 0.2700 1.0
H H3 4 0.0600 0.5800 0.5900 1.0
H H4 4 0.0700 0.5800 0.4700 1.0
H H5 4 0.1200 0.1160 0.7500 1.0
H H6 4 0.1435 0.7414 0.7605 1.0
H H7 4 0.1500 0.0000 0.7900 1.0
H H8 4 0.1800 0.1900 0.8000 1.0
H H9 4 0.1863 0.6114 0.8909 1.0
H H10 4 0.2600 0.5800 0.6000 1.0
H H11 4 0.3119 0.5111 0.0777 1.0
H H12 4 0.3181 0.6520 0.2922 1.0
H H13 4 0.3500 0.5200 0.6100 1.0
H H14 4 0.3598 0.0924 0.3073 1.0
H H15 4 0.4500 0.6400 0.6500 1.0
H H16 4 0.4600 0.1800 0.7900 1.0
H H17 4 0.4832 0.0278 0.7146 1.0
C C18 4 0.0070 0.1480 0.4400 1.0
C C19 4 0.1080 0.0730 0.4560 1.0
C C20 4 0.2120 0.7330 0.8120 1.0
C C21 4 0.3090 0.7080 0.3300 1.0
C C22 4 0.3410 0.6740 0.9440 1.0
C C23 4 0.4090 0.6190 0.0300 1.0
C C24 4 0.4360 0.0890 0.3490 1.0
C C25 4 0.4770 0.5220 0.1630 1.0
N N26 4 0.2330 0.6590 0.8850 1.0
N N27 4 0.3800 0.5420 0.0870 1.0
N N28 4 0.3910 0.7460 0.4140 1.0
N N29 4 0.4790 0.1490 0.4340 1.0
O O30 4 0.0280 0.2210 0.5040 1.0
O O31 4 0.0780 0.0010 0.8150 1.0
O O32 4 0.0840 0.6360 0.1250 1.0
O O33 4 0.0950 0.6040 0.5350 1.0
O O34 4 0.1000 0.0030 0.3970 1.0
O O35 4 0.1350 0.1720 0.7450 1.0
O O36 4 0.1610 0.1600 0.1490 1.0
O O37 4 0.1950 0.0930 0.5320 1.0
O O38 4 0.2610 0.2320 0.9350 1.0
O O39 4 0.3220 0.5650 0.6400 1.0
O O40 4 0.3700 0.2120 0.6540 1.0
O O41 4 0.4310 0.1060 0.0700 1.0
O O42 4 0.4880 0.1710 0.8570 1.0
]
|
[0.173,0.135,0.5,0.322,0.384,0.295,0.247,0.164,0.508,0.128,0.28,0.585,0.465,0.398,0.283,0.468,0.488,0.454,0.35,0.462,1.0,0.934,0.854,0.759,0.733,0.718,0.608,0.526,0.525,0.48,0.422,0.421,0.408,0.401,0.397,0.374,0.374,0.369,0.361,0.361]
|
COD
|
2225709
|
C22H32F12N4P2
|
data_[P4H64C44N8F24]
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 [8.9802]
_cell_length_b [17.8421]
_cell_length_c [9.3637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH16C11(NF3)2]
_chemical_formula_sum '[P4 H64 C44 N8 F24]'
_cell_volume [1378.6424]
_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 0.2499 0.6447 0.4153 1.0
H H1 4 0.0295 0.5256 0.7301 1.0
H H2 4 0.1022 0.6900 0.0365 1.0
H H3 4 0.1262 0.1924 0.9572 1.0
H H4 4 0.1501 0.1799 0.4066 1.0
H H5 4 0.1973 0.1286 0.0806 1.0
H H6 4 0.2049 0.2443 0.2039 1.0
H H7 4 0.2152 0.0371 0.7127 1.0
H H8 4 0.2538 0.1069 0.4656 1.0
H H9 4 0.2753 0.6415 0.7849 1.0
H H10 4 0.3025 0.1628 0.9972 1.0
H H11 4 0.3314 0.6710 0.9560 1.0
H H12 4 0.3720 0.5256 0.7270 1.0
H H13 4 0.3792 0.2108 0.2525 1.0
H H14 4 0.4004 0.1652 0.7060 1.0
H H15 4 0.4209 0.2086 0.5696 1.0
H H16 4 0.4470 0.5786 0.1710 1.0
C C17 4 0.0131 0.5597 0.7977 1.0
C C18 4 0.0542 0.6510 0.9680 1.0
C C19 4 0.1216 0.0659 0.6704 1.0
C C20 4 0.2078 0.1496 0.4979 1.0
C C21 4 0.2225 0.1736 0.0386 1.0
C C22 4 0.2843 0.6285 0.8886 1.0
C C23 4 0.2885 0.2321 0.1664 1.0
C C24 4 0.3440 0.1959 0.6150 1.0
C C25 4 0.3950 0.5614 0.9462 1.0
C C26 4 0.4282 0.5155 0.8414 1.0
C C27 4 0.4672 0.5456 0.1050 1.0
N N28 4 0.0931 0.1229 0.5637 1.0
N N29 4 0.1212 0.6137 0.8849 1.0
F F30 4 0.0998 0.7003 0.3317 1.0
F F31 4 0.1530 0.6029 0.5037 1.0
F F32 4 0.1754 0.5876 0.2737 1.0
F F33 4 0.3215 0.7028 0.5564 1.0
F F34 4 0.3453 0.6862 0.3254 1.0
F F35 4 0.4007 0.5906 0.4988 1.0
]
|
[0.542,0.811,0.53,0.798,0.587,0.653,0.752,0.698,0.897,0.629,0.452,0.281,0.637,0.689,0.47,0.842,0.663,0.506,0.623,0.337,1.0,0.908,0.902,0.881,0.848,0.844,0.795,0.778,0.767,0.716,0.71,0.656,0.628,0.604,0.6,0.582,0.579,0.511,0.508,0.505]
|
COD
|
2214212
|
C10H17DyN2O10
|
data_[Dy4H48C40N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [Pbcm]
_cell_length_a [6.6271]
_cell_length_b [12.9233]
_cell_length_c [18.5496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [DyH12C10(NO5)2]
_chemical_formula_sum '[Dy4 H48 C40 N8 O40]'
_cell_volume [1588.6620]
_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
[
Dy Dy0 4 0.1088 0.0522 0.2500 1.0
H H1 8 0.0049 0.2269 0.6306 0.5
H H2 8 0.1551 0.1465 0.6641 0.5
H H3 8 0.2346 0.2418 0.0983 0.5
H H4 8 0.2509 0.2259 0.0678 0.5
H H5 8 0.3314 0.1900 0.6940 0.5
H H6 8 0.3339 0.6361 0.1593 0.5
H H7 8 0.4130 0.1465 0.0939 0.5
H H8 8 0.4157 0.1749 0.0695 0.5
H H9 8 0.4410 0.7236 0.6913 0.5
H H10 8 0.4544 0.1838 0.6922 0.5
H H11 8 0.4568 0.7049 0.1985 0.5
H H12 8 0.4649 0.5440 0.1304 0.5
C C13 8 0.0331 0.7102 0.7392 0.5
C C14 8 0.0925 0.2135 0.6714 0.5
C C15 8 0.1473 0.0859 0.0792 1.0
C C16 8 0.2740 0.1684 0.1003 0.5
C C17 8 0.3010 0.1750 0.1018 0.5
C C18 8 0.4093 0.5330 0.2389 0.5
C C19 8 0.4260 0.2434 0.7083 0.5
C C20 8 0.4290 0.2477 0.2115 0.5
C C21 8 0.4491 0.5924 0.1699 0.5
N N22 8 0.2516 0.2061 0.1739 0.5
N N23 8 0.3675 0.1575 0.1752 0.5
O O24 8 0.0529 0.7069 0.2257 0.5
O O25 8 0.0672 0.0318 0.1260 1.0
O O26 8 0.1160 0.0739 0.0125 1.0
O O27 8 0.1173 0.6265 0.7400 0.5
O O28 8 0.2320 0.5071 0.2407 0.5
O O29 8 0.2534 0.7034 0.5555 0.67
O O30 8 0.4405 0.0077 0.2236 0.5
O O31 8 0.4770 0.0661 0.5728 0.33
]
|
[0.212,0.379,0.321,0.494,0.311,0.469,0.313,0.459,0.458,0.148,0.431,0.161,0.41,0.464,0.607,0.495,0.411,0.585,0.152,0.61,1.0,0.941,0.928,0.839,0.814,0.756,0.75,0.712,0.696,0.672,0.656,0.607,0.607,0.584,0.568,0.561,0.537,0.517,0.51,0.495]
|
COD
|
2213104
|
C14H12N2O2
|
data_[H48C56N8O8]
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 [12.5870]
_cell_length_b [8.5349]
_cell_length_c [11.8970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7NO]
_chemical_formula_sum '[H48 C56 N8 O8]'
_cell_volume [1166.4931]
_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 0.0030 0.0285 0.7761 1.0
H H1 4 0.1107 0.1546 0.5975 1.0
H H2 4 0.1155 0.1793 0.9467 1.0
H H3 4 0.1738 0.7192 0.9971 1.0
H H4 4 0.1770 0.0776 0.3647 1.0
H H5 4 0.2038 0.1248 0.6241 1.0
H H6 4 0.2150 0.0014 0.7920 1.0
H H7 4 0.2855 0.6269 0.6652 1.0
H H8 4 0.3257 0.6615 0.4548 1.0
H H9 4 0.4062 0.1386 0.1502 1.0
H H10 4 0.4850 0.0274 0.6889 1.0
H H11 4 0.4999 0.2022 0.4231 1.0
C C12 4 0.0185 0.7452 0.5091 1.0
C C13 4 0.0331 0.5792 0.6775 1.0
C C14 4 0.0341 0.1694 0.9236 1.0
C C15 4 0.1379 0.7288 0.5431 1.0
C C16 4 0.1525 0.5613 0.7124 1.0
C C17 4 0.2043 0.6378 0.6431 1.0
C C18 4 0.2172 0.0353 0.3194 1.0
C C19 4 0.2915 0.5279 0.3032 1.0
C C20 4 0.3382 0.0265 0.7228 1.0
C C21 4 0.3575 0.6251 0.3997 1.0
C C22 4 0.4521 0.5131 0.2419 1.0
C C23 4 0.4666 0.2249 0.4799 1.0
C C24 4 0.4702 0.6708 0.4177 1.0
C C25 4 0.4832 0.1112 0.1622 1.0
N N26 4 0.3254 0.0661 0.3554 1.0
N N27 4 0.3683 0.1617 0.4618 1.0
O O28 4 0.0420 0.1651 0.5907 1.0
O O29 4 0.2712 0.1187 0.6264 1.0
]
|
[0.258,0.298,0.289,0.393,0.275,0.551,0.387,0.498,0.295,0.613,0.419,0.613,0.729,0.772,0.468,0.47,0.624,0.497,0.626,0.595,1.0,0.884,0.784,0.456,0.285,0.212,0.208,0.186,0.179,0.177,0.174,0.158,0.155,0.117,0.113,0.105,0.105,0.086,0.079,0.077]
|
COD
|
2230356
|
C17H15CuN3O8
|
data_[Cu2H30C34N6O16]
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 [8.1638]
_cell_length_b [8.2081]
_cell_length_c [13.1265]
_cell_angle_alpha [84.3530]
_cell_angle_beta [85.7890]
_cell_angle_gamma [80.7360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH15C17N3O8]
_chemical_formula_sum '[Cu2 H30 C34 N6 O16]'
_cell_volume [862.4255]
_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 0.4881 0.2215 0.1850 1.0
H H1 2 0.0230 0.3830 0.8030 1.0
H H2 2 0.0360 0.3730 0.5920 1.0
H H3 2 0.0380 0.7910 0.9550 1.0
H H4 2 0.0430 0.8980 0.2740 1.0
H H5 2 0.1350 0.7140 0.5150 1.0
H H6 2 0.1650 0.5370 0.8950 1.0
H H7 2 0.2130 0.0840 0.8300 1.0
H H8 2 0.2470 0.0190 0.3270 1.0
H H9 2 0.2650 0.7060 0.6699 1.0
H H10 2 0.3490 0.7560 0.9900 1.0
H H11 2 0.3960 0.3410 0.8208 1.0
H H12 2 0.4180 0.1120 0.4380 1.0
H H13 2 0.4250 0.7080 0.3810 1.0
H H14 2 0.4450 0.2030 0.8690 1.0
H H15 2 0.4740 0.6580 0.0080 1.0
C C16 2 0.0174 0.2727 0.0836 1.0
C C17 2 0.0295 0.5134 0.1740 1.0
C C18 2 0.0295 0.7460 0.5265 1.0
C C19 2 0.0332 0.1522 0.3964 1.0
C C20 2 0.0526 0.0255 0.7300 1.0
C C21 2 0.0569 0.5759 0.8826 1.0
C C22 2 0.0783 0.3032 0.5363 1.0
C C23 2 0.1795 0.2154 0.1071 1.0
C C24 2 0.1899 0.0144 0.7835 1.0
C C25 2 0.1930 0.4494 0.1937 1.0
C C26 2 0.2030 0.0962 0.3844 1.0
C C27 2 0.2294 0.8052 0.6912 1.0
C C28 2 0.2492 0.2518 0.5236 1.0
C C29 2 0.2818 0.0488 0.0865 1.0
C C30 2 0.3103 0.1461 0.4478 1.0
C C31 2 0.3126 0.5155 0.2563 1.0
C C32 2 0.3561 0.3102 0.5956 1.0
N N33 2 0.0788 0.8924 0.6706 1.0
N N34 2 0.2617 0.3046 0.1590 1.0
N N35 2 0.3000 0.8750 0.7590 1.0
O O36 2 0.2221 0.9534 0.0395 1.0
O O37 2 0.2695 0.6467 0.2972 1.0
O O38 2 0.2974 0.3948 0.6637 1.0
O O39 2 0.3880 0.2940 0.8797 1.0
O O40 2 0.4032 0.6744 0.9655 1.0
O O41 2 0.4246 0.0219 0.1251 1.0
O O42 2 0.4540 0.4249 0.2627 1.0
O O43 2 0.4828 0.7396 0.4210 1.0
]
|
[0.36,0.313,0.554,0.3,0.326,0.263,0.489,0.501,0.419,0.202,0.232,0.533,0.435,0.498,0.388,0.149,0.424,0.5,0.581,0.2,1.0,0.64,0.554,0.539,0.533,0.531,0.529,0.521,0.5,0.497,0.474,0.473,0.433,0.424,0.414,0.404,0.403,0.382,0.371,0.359]
|
COD
|
2015857
|
C9H11N3O2
|
data_[H22C18N6O4]
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 [4.8591]
_cell_length_b [9.8205]
_cell_length_c [10.5979]
_cell_angle_alpha [75.8150]
_cell_angle_beta [78.3640]
_cell_angle_gamma [80.7800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C9N3O2]
_chemical_formula_sum '[H22 C18 N6 O4]'
_cell_volume [476.9428]
_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 0.0680 0.5047 0.6142 1.0
H H1 2 0.1240 0.8940 0.4640 1.0
H H2 2 0.1740 0.3214 0.0369 1.0
H H3 2 0.1910 0.7750 0.5880 1.0
H H4 2 0.2140 0.8166 0.2577 1.0
H H5 2 0.2460 0.7438 0.0790 1.0
H H6 2 0.2740 0.1850 0.2370 1.0
H H7 2 0.3110 0.1647 0.0101 1.0
H H8 2 0.3800 0.5938 0.0651 1.0
H H9 2 0.3860 0.9000 0.5150 1.0
H H10 2 0.4970 0.2960 0.1906 1.0
C C11 2 0.2719 0.8369 0.5000 1.0
C C12 2 0.2855 0.4399 0.7564 1.0
C C13 2 0.3310 0.9016 0.8215 1.0
C C14 2 0.3384 0.3564 0.5503 1.0
C C15 2 0.3514 0.2518 0.0319 1.0
C C16 2 0.3613 0.7497 0.2909 1.0
C C17 2 0.4222 0.6820 0.0766 1.0
C C18 2 0.4276 0.7441 0.4092 1.0
C C19 2 0.4400 0.2141 0.1678 1.0
N N20 2 0.1549 0.9917 0.8153 1.0
N N21 2 0.2097 0.4403 0.6378 1.0
N N22 2 0.4979 0.6629 0.2081 1.0
O O23 2 0.1668 0.5229 0.8245 1.0
O O24 2 0.2532 0.3707 0.4450 1.0
]
|
[0.278,0.321,0.332,0.61,0.208,0.417,0.252,0.266,0.293,0.583,0.421,0.21,0.289,0.249,0.877,0.358,0.415,0.399,0.334,0.507,1.0,0.928,0.479,0.375,0.308,0.267,0.247,0.237,0.236,0.196,0.175,0.159,0.155,0.151,0.138,0.131,0.13,0.127,0.12,0.117]
|
COD
|
2208904
|
C11H16Cl2N2OZn
|
data_[Zn4H64C44N8Cl8O4]
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
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 [7.4060]
_cell_length_b [11.7700]
_cell_length_c [16.4574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH16C11N2Cl2O]
_chemical_formula_sum '[Zn4 H64 C44 N8 Cl8 O4]'
_cell_volume [1381.4096]
_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 0.1473 0.0727 0.7611 1.0
H H1 4 0.0316 0.7275 0.4507 1.0
H H2 4 0.1701 0.1627 0.4997 1.0
H H3 4 0.1756 0.6484 0.6905 1.0
H H4 4 0.2244 0.5218 0.5783 1.0
H H5 4 0.2430 0.0230 0.4199 1.0
H H6 4 0.2464 0.7008 0.8336 1.0
H H7 4 0.2497 0.0428 0.2129 1.0
H H8 4 0.3008 0.1723 0.1071 1.0
H H9 4 0.3509 0.7470 0.5090 1.0
H H10 4 0.3768 0.5939 0.8570 1.0
H H11 4 0.3827 0.1252 0.0353 1.0
H H12 4 0.3899 0.6742 0.7278 1.0
H H13 4 0.4393 0.5506 0.6067 1.0
H H14 4 0.4481 0.0146 0.2391 1.0
H H15 4 0.4645 0.6324 0.1189 1.0
H H16 4 0.4864 0.6401 0.3730 1.0
C C17 4 0.0212 0.5827 0.0939 1.0
C C18 4 0.0420 0.1572 0.4744 1.0
C C19 4 0.0776 0.7219 0.9948 1.0
C C20 4 0.1221 0.0149 0.3847 1.0
C C21 4 0.2170 0.5738 0.1322 1.0
C C22 4 0.2641 0.6231 0.8176 1.0
C C23 4 0.2678 0.7109 0.0304 1.0
C C24 4 0.2899 0.6221 0.7302 1.0
C C25 4 0.3355 0.6388 0.0966 1.0
C C26 4 0.3442 0.0009 0.1155 1.0
C C27 4 0.3894 0.1205 0.0943 1.0
N N28 4 0.1032 0.5545 0.8236 1.0
N N29 4 0.3363 0.5066 0.7051 1.0
Cl Cl30 4 0.1404 0.5177 0.3795 1.0
Cl Cl31 4 0.2293 0.2460 0.2773 1.0
O O32 4 0.2931 0.5087 0.1979 1.0
]
|
[0.334,0.251,0.124,0.167,0.277,0.28,0.138,0.663,0.464,0.571,0.312,0.472,0.394,0.509,0.455,0.25,0.387,0.41,0.209,0.32,1.0,0.536,0.435,0.369,0.356,0.287,0.273,0.266,0.236,0.202,0.189,0.188,0.186,0.168,0.166,0.165,0.164,0.158,0.156,0.155]
|
COD
|
2236701
|
C10H16NNaO2
|
data_[Na4H64C40N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [7.0450]
_cell_length_b [13.1609]
_cell_length_c [12.5545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH16C10NO2]
_chemical_formula_sum '[Na4 H64 C40 N4 O8]'
_cell_volume [1142.0511]
_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 0.2609 0.5025 0.9690 1.0
H H1 4 0.0316 0.6749 0.1144 1.0
H H2 4 0.0360 0.7027 0.8490 1.0
H H3 4 0.0380 0.0198 0.1388 1.0
H H4 4 0.0561 0.7453 0.5253 1.0
H H5 4 0.0623 0.5978 0.2956 1.0
H H6 4 0.1365 0.1079 0.7954 1.0
H H7 4 0.1504 0.2301 0.4523 1.0
H H8 4 0.1638 0.0954 0.2197 1.0
H H9 4 0.1874 0.2090 0.6531 1.0
H H10 4 0.2216 0.0402 0.7127 1.0
H H11 4 0.3747 0.5355 0.5745 1.0
H H12 4 0.3863 0.6149 0.7402 1.0
H H13 4 0.4254 0.6324 0.4287 1.0
H H14 4 0.4462 0.7158 0.2606 1.0
H H15 4 0.4800 0.6980 0.9453 1.0
H H16 4 0.4950 0.5608 0.1793 1.0
C C17 4 0.0256 0.2022 0.4554 1.0
C C18 4 0.0485 0.0548 0.2068 1.0
C C19 4 0.0766 0.1638 0.6417 1.0
C C20 4 0.1104 0.0800 0.7225 1.0
C C21 4 0.3985 0.6048 0.5822 1.0
C C22 4 0.4056 0.6528 0.6807 1.0
C C23 4 0.4281 0.6633 0.4956 1.0
C C24 4 0.4403 0.7450 0.1926 1.0
C C25 4 0.4610 0.7346 0.0058 1.0
C C26 4 0.4674 0.6823 0.1053 1.0
N N27 4 0.4957 0.5806 0.1104 1.0
O O28 4 0.0469 0.1231 0.5350 1.0
O O29 4 0.0571 0.5173 0.7919 1.0
]
|
[0.312,0.207,0.388,0.232,0.234,0.334,0.337,0.461,0.301,0.419,0.611,0.419,0.521,0.617,0.534,0.61,0.356,0.412,0.246,0.452,1.0,0.639,0.518,0.491,0.464,0.461,0.44,0.381,0.345,0.338,0.321,0.314,0.302,0.297,0.289,0.281,0.279,0.279,0.277,0.268]
|
COD
|
2225569
|
C32H44MgN2O16S2
|
data_[Mg4H176C128S8N8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [38.7100]
_cell_length_b [7.5310]
_cell_length_c [13.0870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgH44C32S2(NO8)2]
_chemical_formula_sum '[Mg4 H176 C128 S8 N8 O64]'
_cell_volume [3685.4296]
_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
[
Mg Mg0 4 0.0000 0.2380 0.2500 1.0
H H1 8 0.0320 0.3286 0.1062 1.0
H H2 8 0.0329 0.4491 0.4026 1.0
H H3 8 0.0333 0.1432 0.1092 1.0
H H4 8 0.0353 0.4662 0.8130 1.0
H H5 8 0.0359 0.0320 0.4039 1.0
H H6 8 0.0368 0.0546 0.8120 1.0
H H7 8 0.0750 0.2590 0.9871 1.0
H H8 8 0.1051 0.2125 0.5063 1.0
H H9 8 0.1071 0.0878 0.1271 1.0
H H10 8 0.1071 0.1714 0.9534 1.0
H H11 8 0.1071 0.3945 0.7960 1.0
H H12 8 0.1092 0.3712 0.9882 1.0
H H13 8 0.1115 0.2889 0.1608 1.0
H H14 8 0.1364 0.0698 0.2965 1.0
H H15 8 0.1603 0.4852 0.9174 1.0
H H16 8 0.1663 0.2464 0.5437 1.0
H H17 8 0.1742 0.0244 0.9545 1.0
H H18 8 0.1902 0.4432 0.3672 1.0
H H19 8 0.1927 0.3633 0.9127 1.0
H H20 8 0.2127 0.4391 0.5823 1.0
H H21 8 0.2352 0.0061 0.9803 1.0
H H22 8 0.2460 0.1876 0.1707 1.0
C C23 8 0.1002 0.2974 0.6485 1.0
C C24 8 0.1006 0.2556 0.0003 1.0
C C25 8 0.1168 0.2012 0.1127 1.0
C C26 8 0.1178 0.2548 0.5720 1.0
C C27 8 0.1193 0.3639 0.7459 1.0
C C28 8 0.1544 0.2758 0.5946 1.0
C C29 8 0.1562 0.3856 0.7699 1.0
C C30 8 0.1610 0.0734 0.3054 1.0
C C31 8 0.1738 0.3403 0.6926 1.0
C C32 8 0.1746 0.1332 0.2235 1.0
C C33 8 0.1767 0.4539 0.8765 1.0
C C34 8 0.1837 0.0186 0.4008 1.0
C C35 8 0.2118 0.1380 0.2369 1.0
C C36 8 0.2201 0.0279 0.4158 1.0
C C37 8 0.2269 0.4044 0.6480 1.0
C C38 8 0.2346 0.0886 0.3342 1.0
S S39 8 0.0532 0.2683 0.6211 1.0
N N40 8 0.2115 0.3527 0.7186 1.0
O O41 8 0.0301 0.2367 0.1420 1.0
O O42 8 0.0319 0.4328 0.3377 1.0
O O43 8 0.0319 0.0435 0.3372 1.0
O O44 8 0.0374 0.4216 0.5578 1.0
O O45 8 0.0445 0.2624 0.7230 1.0
O O46 8 0.0451 0.1024 0.5622 1.0
O O47 8 0.1545 0.1879 0.1265 1.0
O O48 8 0.2241 0.1911 0.1541 1.0
]
|
[0.177,0.365,0.268,0.318,0.582,0.105,0.306,0.635,0.692,0.211,0.156,0.932,0.474,0.702,0.896,0.991,0.435,0.68,0.307,0.621,1.0,0.602,0.587,0.459,0.413,0.402,0.4,0.363,0.362,0.29,0.258,0.213,0.212,0.206,0.185,0.175,0.162,0.159,0.155,0.153]
|
COD
|
2012095
|
C9H9NS3
|
data_[H72C72S24N8]
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 [P2_1/c]
_cell_length_a [17.4440]
_cell_length_b [9.6329]
_cell_length_c [12.6800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9S3N]
_chemical_formula_sum '[H72 C72 S24 N8]'
_cell_volume [1999.0690]
_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 0.0482 0.6549 0.0820 1
H H1 4 0.0582 0.0837 0.9059 1
H H2 4 0.0657 0.0396 0.1578 1
H H3 4 0.0791 0.5068 0.0698 1
H H4 4 0.0928 0.2236 0.7808 1
H H5 4 0.0992 0.6464 0.5222 1
H H6 4 0.1526 0.0103 0.3457 1
H H7 4 0.1613 0.6544 0.4596 1
H H8 4 0.1844 0.6100 0.0191 1
H H9 4 0.3194 0.1348 0.3537 1
H H10 4 0.3292 0.1261 0.8325 1
H H11 4 0.3778 0.0347 0.2258 1
H H12 4 0.3910 0.1176 0.9545 1
H H13 4 0.3926 0.6994 0.6083 1
H H14 4 0.3990 0.6676 0.2626 1
H H15 4 0.4180 0.0275 0.5091 1
H H16 4 0.4407 0.1729 0.5635 1
H H17 4 0.4844 0.0295 0.1520 1
C C18 4 0.0223 0.0920 0.8303 1
C C19 4 0.0419 0.1760 0.7550 1
C C20 4 0.0508 0.5204 0.7069 1
C C21 4 0.0781 0.6270 0.8869 1
C C22 4 0.0951 0.6004 0.0889 1
C C23 4 0.1021 0.5379 0.8177 1
C C24 4 0.1336 0.6554 0.0060 1
C C25 4 0.1482 0.6887 0.5215 1
C C26 4 0.2275 0.7445 0.2523 1
C C27 4 0.2586 0.2395 0.5497 1
C C28 4 0.3439 0.1640 0.9060 1
C C29 4 0.3661 0.1839 0.4000 1
C C30 4 0.3976 0.1170 0.5164 1
C C31 4 0.4253 0.0897 0.2582 1
C C32 4 0.4330 0.1748 0.3495 1
C C33 4 0.4401 0.7465 0.1433 1
C C34 4 0.4430 0.6671 0.2347 1
C C35 4 0.4884 0.0862 0.2149 1
S S36 4 0.1628 0.6056 0.2345 1
S S37 4 0.1859 0.2497 0.1058 1
S S38 4 0.2298 0.6410 0.6496 1
S S39 4 0.2605 0.1310 0.9573 1
S S40 4 0.2961 0.7319 0.8799 1
S S41 4 0.3220 0.0974 0.5839 1
N N42 4 0.0064 0.6944 0.8522 1
N N43 4 0.4996 0.2476 0.8995 1
]
|
[0.324,0.238,0.165,0.285,0.197,0.433,0.525,0.771,0.482,0.353,0.33,0.603,0.936,0.986,0.367,0.395,0.461,0.367,0.284,0.752,1.0,0.952,0.947,0.88,0.878,0.859,0.794,0.747,0.725,0.723,0.686,0.676,0.668,0.66,0.648,0.642,0.636,0.627,0.622,0.605]
|
COD
|
2228057
|
CrCsP2S7
|
data_[Cs2Cr2P4S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.5867]
_cell_length_b [9.5461]
_cell_length_c [6.7504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsCrP2S7]
_chemical_formula_sum '[Cs2 Cr2 P4 S14]'
_cell_volume [548.5019]
_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
[
Cs Cs0 2 0.0000 0.8972 0.0000 1.0
Cr Cr1 2 0.0000 0.4884 0.5000 1.0
P P2 4 0.1994 0.1395 0.5753 1.0
S S3 4 0.1381 0.3125 0.7166 1.0
S S4 4 0.1594 0.5165 0.2337 1.0
S S5 4 0.1839 0.6600 0.6648 1.0
S S6 2 0.0000 0.0073 0.5000 1.0
]
|
[0.411,0.752,0.807,0.703,0.418,0.472,0.519,0.6,0.751,0.794,0.445,0.523,0.359,0.516,0.516,0.332,0.911,0.618,0.519,0.483,1.0,0.844,0.611,0.599,0.552,0.549,0.388,0.385,0.377,0.374,0.363,0.357,0.347,0.344,0.342,0.342,0.327,0.318,0.314,0.306]
|
COD
|
2205152
|
C14H14N4O3
|
data_[H56C56N16O12]
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 [5.8464]
_cell_length_b [8.8422]
_cell_length_c [26.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C14N4O3]
_chemical_formula_sum '[H56 C56 N16 O12]'
_cell_volume [1391.9923]
_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 0.0044 0.3045 0.2958 1.0
H H1 4 0.0360 0.4410 0.6427 1.0
H H2 4 0.0376 0.3913 0.7464 1.0
H H3 4 0.0387 0.2588 0.9111 1.0
H H4 4 0.0389 0.2980 0.4669 1.0
H H5 4 0.0429 0.9331 0.3929 1.0
H H6 4 0.0683 0.4579 0.4426 1.0
H H7 4 0.0705 0.4761 0.1585 1.0
H H8 4 0.1044 0.7731 0.9349 1.0
H H9 4 0.1879 0.6325 0.7466 1.0
H H10 4 0.1926 0.5078 0.5759 1.0
H H11 4 0.1992 0.2022 0.7944 1.0
H H12 4 0.2249 0.2690 0.3918 1.0
H H13 4 0.2315 0.4073 0.4857 1.0
C C14 4 0.0389 0.0153 0.1746 1.0
C C15 4 0.0537 0.6628 0.3236 1.0
C C16 4 0.0614 0.4028 0.2958 1.0
C C17 4 0.0807 0.4099 0.1298 1.0
C C18 4 0.1261 0.7390 0.5872 1.0
C C19 4 0.1275 0.1082 0.6274 1.0
C C20 4 0.1476 0.3737 0.4571 1.0
C C21 4 0.1638 0.4126 0.7662 1.0
C C22 4 0.1850 0.5769 0.6043 1.0
C C23 4 0.1914 0.6913 0.9201 1.0
C C24 4 0.2288 0.0187 0.1404 1.0
C C25 4 0.2414 0.7003 0.2947 1.0
C C26 4 0.2433 0.1656 0.1231 1.0
C C27 4 0.2457 0.4411 0.2666 1.0
N N28 4 0.0774 0.2501 0.1446 1.0
N N29 4 0.1773 0.9770 0.4900 1.0
N N30 4 0.1892 0.8733 0.5144 1.0
N N31 4 0.2154 0.7528 0.5357 1.0
O O32 4 0.0114 0.5322 0.6378 1.0
O O33 4 0.0397 0.5711 0.9044 1.0
O O34 4 0.1552 0.2359 0.6431 1.0
]
|
[0.278,0.146,0.23,0.3,0.308,0.294,0.184,0.34,0.249,0.215,0.247,0.201,0.133,0.522,0.427,0.371,0.317,0.273,0.345,0.342,1.0,0.785,0.647,0.61,0.591,0.567,0.484,0.387,0.387,0.313,0.295,0.282,0.277,0.274,0.259,0.258,0.239,0.231,0.225,0.211]
|
COD
|
2227651
|
C16H12FeN6S4
|
data_[Fe2H24C32S8N12]
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
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 [5.7360]
_cell_length_b [11.5093]
_cell_length_c [15.0971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH12C16(S2N3)2]
_chemical_formula_sum '[Fe2 H24 C32 S8 N12]'
_cell_volume [990.1410]
_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
[
Fe Fe0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0085 0.5891 0.4410 1.0
H H2 4 0.2544 0.1452 0.7697 1.0
H H3 4 0.2598 0.0868 0.1887 1.0
H H4 4 0.3301 0.6639 0.5105 1.0
H H5 4 0.3550 0.2336 0.8979 1.0
H H6 4 0.4323 0.5077 0.2213 1.0
C C7 4 0.0521 0.0212 0.0373 1.0
C C8 4 0.0730 0.6557 0.1811 1.0
C C9 4 0.2579 0.5308 0.5893 1.0
C C10 4 0.3345 0.0207 0.1705 1.0
C C11 4 0.3770 0.6273 0.5645 1.0
C C12 4 0.4368 0.1690 0.8809 1.0
C C13 4 0.4716 0.6212 0.9437 1.0
C C14 4 0.4812 0.0255 0.7765 1.0
S S15 4 0.1206 0.7394 0.2687 1.0
S S16 4 0.2674 0.1676 0.5749 1.0
N N17 4 0.0414 0.5960 0.1198 1.0
N N18 4 0.2894 0.5893 0.9570 1.0
N N19 4 0.3720 0.1176 0.8035 1.0
]
|
[0.299,0.369,0.287,0.724,0.247,0.548,0.569,0.347,0.216,0.565,0.381,0.616,0.262,0.323,0.215,0.438,0.205,0.388,0.374,0.688,1.0,0.856,0.782,0.73,0.64,0.574,0.571,0.567,0.554,0.542,0.499,0.486,0.478,0.464,0.461,0.459,0.436,0.423,0.413,0.397]
|
COD
|
2243646
|
C18H21IN2O3
|
data_[H42C36I2N4O6]
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 [7.1129]
_cell_length_b [11.2722]
_cell_length_c [12.5923]
_cell_angle_alpha [69.8520]
_cell_angle_beta [74.6810]
_cell_angle_gamma [79.1210]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C18IN2O3]
_chemical_formula_sum '[H42 C36 I2 N4 O6]'
_cell_volume [908.8246]
_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 0.0424 0.9936 0.6430 1.0
H H1 2 0.0875 0.9528 0.9264 1.0
H H2 2 0.1132 0.1309 0.4126 1.0
H H3 2 0.1313 0.9005 0.2288 1.0
H H4 2 0.1729 0.7354 0.6961 1.0
H H5 2 0.1812 0.3648 0.6174 1.0
H H6 2 0.1966 0.6467 0.0205 1.0
H H7 2 0.2051 0.0711 0.8834 1.0
H H8 2 0.2430 0.5929 0.7572 1.0
H H9 2 0.2640 0.6360 0.5630 1.0
H H10 2 0.2844 0.9417 0.9646 1.0
H H11 2 0.2923 0.2609 0.4536 1.0
H H12 2 0.3317 0.3347 0.7681 1.0
H H13 2 0.3420 0.8349 0.4832 1.0
H H14 2 0.3448 0.6135 0.1721 1.0
H H15 2 0.3499 0.1181 0.5208 1.0
H H16 2 0.3892 0.7300 0.8091 1.0
H H17 2 0.4490 0.3523 0.2555 1.0
H H18 2 0.4550 0.5830 0.5950 1.0
H H19 2 0.4592 0.9231 0.1499 1.0
H H20 2 0.4957 0.2524 0.5752 1.0
C C21 2 0.0812 0.3406 0.8883 1.0
C C22 2 0.0906 0.0141 0.3269 1.0
C C23 2 0.0971 0.6224 0.2933 1.0
C C24 2 0.1047 0.3626 0.6903 1.0
C C25 2 0.1204 0.6441 0.0935 1.0
C C26 2 0.1844 0.0888 0.3602 1.0
C C27 2 0.1939 0.9517 0.2498 1.0
C C28 2 0.1947 0.6046 0.3913 1.0
C C29 2 0.1957 0.3443 0.7803 1.0
C C30 2 0.2087 0.6249 0.1842 1.0
C C31 2 0.2161 0.9803 0.9026 1.0
C C32 2 0.2854 0.6714 0.6998 1.0
C C33 2 0.3825 0.1014 0.3165 1.0
C C34 2 0.3903 0.9646 0.2031 1.0
C C35 2 0.4004 0.1942 0.4632 1.0
C C36 2 0.4422 0.7141 0.7354 1.0
C C37 2 0.4460 0.7658 0.4971 1.0
C C38 2 0.4854 0.0392 0.2352 1.0
I I39 2 0.2148 0.3096 0.0269 1.0
N N40 2 0.3621 0.6512 0.5852 1.0
N N41 2 0.4884 0.1694 0.3533 1.0
O O42 2 0.0928 0.6373 0.4767 1.0
O O43 2 0.3207 0.9441 0.8048 1.0
O O44 2 0.3730 0.5624 0.3795 1.0
]
|
[0.282,0.21,0.247,0.313,0.254,0.272,0.2,0.268,0.303,0.454,0.291,0.284,0.18,0.469,0.163,0.327,0.479,0.559,0.479,0.221,1.0,0.727,0.668,0.667,0.65,0.594,0.587,0.545,0.543,0.524,0.518,0.443,0.435,0.362,0.328,0.325,0.319,0.305,0.304,0.285]
|
COD
|
2201295
|
C4H10LiNO5
|
data_[Li6H60C24N6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P3_121]
_cell_length_a [7.4925]
_cell_length_b [7.4925]
_cell_length_c [23.9890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [LiH10C4NO5]
_chemical_formula_sum '[Li6 H60 C24 N6 O30]'
_cell_volume [1166.2624]
_cell_formula_units_Z [6]
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
[
Li Li0 3 0.0000 0.7536 0.6667 1.0
Li Li1 3 0.0000 0.8137 0.1667 1.0
H H2 6 0.0284 0.4850 0.5259 1.0
H H3 6 0.0993 0.5460 0.9611 1.0
H H4 6 0.1430 0.5165 0.1210 1.0
H H5 6 0.1482 0.5854 0.4689 1.0
H H6 6 0.1589 0.4562 0.7083 1.0
H H7 6 0.1745 0.3750 0.6475 1.0
H H8 6 0.1791 0.4340 0.1793 1.0
H H9 6 0.2175 0.6808 0.0147 1.0
H H10 6 0.2271 0.7108 0.5262 1.0
H H11 6 0.2368 0.5429 0.2869 1.0
C C12 6 0.1143 0.5066 0.1615 1.0
C C13 6 0.1159 0.4467 0.6688 1.0
C C14 6 0.1640 0.5737 0.5091 1.0
C C15 6 0.2348 0.6403 0.9771 1.0
N N16 6 0.0043 0.0272 0.0862 1.0
O O17 6 0.0178 0.1605 0.0523 1.0
O O18 6 0.0203 0.1623 0.4215 1.0
O O19 6 0.0593 0.9124 0.4517 1.0
O O20 6 0.1862 0.6465 0.6467 1.0
O O21 6 0.1936 0.7074 0.1850 1.0
]
|
[0.291,0.264,0.264,0.291,0.247,0.471,0.224,0.365,0.405,0.316,0.172,0.424,0.427,0.427,0.579,0.152,0.37,0.531,0.305,0.54,1.0,0.718,0.705,0.593,0.36,0.294,0.28,0.279,0.225,0.204,0.2,0.151,0.148,0.147,0.145,0.137,0.136,0.131,0.123,0.123]
|
COD
|
2224352
|
C17H12O2
|
data_[H48C68O8]
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 [3.8972]
_cell_length_b [40.5110]
_cell_length_c [7.6106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C17O2]
_chemical_formula_sum '[H48 C68 O8]'
_cell_volume [1185.6858]
_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 0.0497 0.5854 0.6548 1.0
H H1 4 0.0853 0.0680 0.2538 1.0
H H2 4 0.1509 0.2481 0.8758 1.0
H H3 4 0.2060 0.7349 0.3797 1.0
H H4 4 0.2256 0.6257 0.8670 1.0
H H5 4 0.2311 0.1579 0.5586 1.0
H H6 4 0.2706 0.0278 0.4666 1.0
H H7 4 0.3498 0.0202 0.0560 0.38
H H8 4 0.3704 0.1353 0.8834 1.0
H H9 4 0.3719 0.2131 0.5953 1.0
H H10 4 0.4358 0.5961 0.3961 1.0
H H11 4 0.4832 0.0077 0.1419 0.62
H H12 4 0.4985 0.1905 0.9317 1.0
C C13 4 0.0158 0.5821 0.7744 1.0
C C14 4 0.0647 0.0719 0.3747 1.0
C C15 4 0.0745 0.6018 0.0782 1.0
C C16 4 0.0846 0.6617 0.1855 1.0
C C17 4 0.0925 0.2292 0.3592 1.0
C C18 4 0.1179 0.7191 0.2917 1.0
C C19 4 0.1205 0.6060 0.9008 1.0
C C20 4 0.1387 0.1733 0.4687 1.0
C C21 4 0.1399 0.0531 0.6785 1.0
C C22 4 0.1733 0.0479 0.5009 1.0
C C23 4 0.1807 0.6277 0.2149 1.0
C C24 4 0.2078 0.6854 0.3196 1.0
C C25 4 0.2235 0.2060 0.4906 1.0
C C26 4 0.2831 0.0293 0.8185 1.0
C C27 4 0.3777 0.6187 0.3748 1.0
C C28 4 0.4159 0.6748 0.4795 1.0
C C29 4 0.4950 0.6422 0.5074 1.0
O O30 4 0.2646 0.0353 0.9780 1.0
O O31 4 0.4307 0.0034 0.7685 1.0
]
|
[0.27,0.788,0.539,0.947,0.561,0.261,0.273,0.257,0.619,0.845,0.441,0.949,0.852,0.706,0.264,0.522,0.342,0.788,0.732,0.647,1.0,0.518,0.437,0.435,0.423,0.401,0.281,0.258,0.181,0.168,0.164,0.163,0.129,0.121,0.115,0.104,0.095,0.091,0.09,0.087]
|
COD
|
2228495
|
C8H18N2O4
|
data_[H36C16N4O8]
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 [5.8219]
_cell_length_b [7.7675]
_cell_length_c [12.4022]
_cell_angle_alpha [81.0880]
_cell_angle_beta [78.7630]
_cell_angle_gamma [76.2020]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C4NO2]
_chemical_formula_sum '[H36 C16 N4 O8]'
_cell_volume [530.7481]
_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 0.0050 0.9170 0.1664 1.0
H H1 2 0.0303 0.4169 0.3138 1.0
H H2 2 0.0305 0.2930 0.9408 1.0
H H3 2 0.0420 0.8220 0.5726 1.0
H H4 2 0.0948 0.1170 0.6458 1.0
H H5 2 0.1058 0.5709 0.8528 1.0
H H6 2 0.1201 0.7256 0.3194 1.0
H H7 2 0.1600 0.6166 0.1361 1.0
H H8 2 0.1729 0.3915 0.5536 1.0
H H9 2 0.2430 0.1180 0.8044 1.0
H H10 2 0.2990 0.8620 0.5354 1.0
H H11 2 0.3252 0.4161 0.8193 1.0
H H12 2 0.3455 0.8339 0.9373 1.0
H H13 2 0.3550 0.0310 0.3388 1.0
H H14 2 0.3673 0.3008 0.6284 1.0
H H15 2 0.3680 0.1750 0.3891 1.0
H H16 2 0.4294 0.2869 0.0169 1.0
H H17 2 0.4718 0.3025 0.1357 1.0
C C18 2 0.0083 0.3300 0.8645 1.0
C C19 2 0.0475 0.2226 0.6844 1.0
C C20 2 0.1358 0.5218 0.6913 1.0
C C21 2 0.1585 0.4666 0.8130 1.0
C C22 2 0.1990 0.3562 0.6296 1.0
C C23 2 0.3006 0.6462 0.6359 1.0
C C24 2 0.3462 0.0808 0.1297 1.0
C C25 2 0.4884 0.2219 0.0819 1.0
N N26 2 0.0796 0.1726 0.8020 1.0
N N27 2 0.2046 0.7882 0.5719 1.0
O O28 2 0.1472 0.0963 0.1017 1.0
O O29 2 0.3100 0.0840 0.4037 1.0
O O30 2 0.4344 0.9552 0.1978 1.0
O O31 2 0.4861 0.3886 0.3524 1.0
]
|
[0.265,0.26,0.424,0.352,0.328,0.341,0.401,0.22,0.357,0.294,0.492,0.823,0.464,0.539,0.417,0.51,0.285,0.736,0.196,0.587,1.0,0.965,0.75,0.722,0.722,0.532,0.481,0.347,0.269,0.263,0.255,0.249,0.246,0.238,0.228,0.22,0.209,0.206,0.198,0.196]
|
COD
|
2221487
|
CuH5O5P
|
data_[Cu4P4H20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
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 [7.1294]
_cell_length_b [7.3346]
_cell_length_c [8.8313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuP(HO)5]
_chemical_formula_sum '[Cu4 P4 H20 O20]'
_cell_volume [432.7582]
_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 0.2281 0.0279 0.5896 1.0
P P1 4 0.0871 0.7177 0.3319 1.0
H H2 4 0.1160 0.5800 0.4180 1.0
H H3 4 0.2980 0.2380 0.9030 1.0
H H4 4 0.3700 0.5730 0.7340 1.0
H H5 4 0.4200 0.0750 0.1590 1.0
H H6 4 0.4820 0.1970 0.5060 1.0
O O7 4 0.1081 0.6660 0.1722 1.0
O O8 4 0.1259 0.2175 0.6968 1.0
O O9 4 0.2458 0.6406 0.9203 1.0
O O10 4 0.3581 0.2214 0.5013 1.0
O O11 4 0.4689 0.5183 0.7169 1.0
]
|
[0.358,0.383,0.179,0.323,0.677,0.799,0.598,0.814,0.552,0.92,0.46,0.446,0.538,0.703,0.725,0.611,0.748,0.561,0.897,0.589,1.0,0.75,0.47,0.437,0.434,0.403,0.402,0.4,0.397,0.372,0.355,0.341,0.337,0.324,0.296,0.289,0.289,0.264,0.259,0.25]
|
COD
|
2209300
|
C8H7Br3N2O3
|
data_[H14C16Br6N4O6]
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 [P-1]
_cell_length_a [7.0199]
_cell_length_b [8.0368]
_cell_length_c [11.5897]
_cell_angle_alpha [97.0190]
_cell_angle_beta [103.7410]
_cell_angle_gamma [102.1560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C8Br3N2O3]
_chemical_formula_sum '[H14 C16 Br6 N4 O6]'
_cell_volume [610.6106]
_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 0.0948 0.5918 0.9136 1.0
H H1 2 0.3376 0.0060 0.4452 1.0
H H2 2 0.3651 0.5004 0.3173 1.0
H H3 2 0.3707 0.3282 0.7932 1.0
H H4 2 0.4013 0.4854 0.6459 1.0
H H5 2 0.4293 0.7977 0.4004 1.0
H H6 2 0.4960 0.3088 0.5009 1.0
C C7 2 0.2643 0.1510 0.5417 1.0
C C8 2 0.2714 0.7201 0.8276 1.0
C C9 2 0.3484 0.6162 0.1242 1.0
C C10 2 0.3792 0.6782 0.0155 1.0
C C11 2 0.4575 0.2267 0.0165 1.0
C C12 2 0.4722 0.2676 0.5728 1.0
C C13 2 0.4724 0.7976 0.8643 1.0
C C14 2 0.4972 0.5776 0.3287 1.0
Br Br15 2 0.0906 0.7012 0.6774 1.0
Br Br16 2 0.1870 0.1491 0.9248 1.0
Br Br17 2 0.3754 0.0876 0.2270 1.0
N N18 2 0.2154 0.6481 0.9174 1.0
N N19 2 0.4886 0.3699 0.7844 1.0
O O20 2 0.1316 0.1865 0.5846 1.0
O O21 2 0.1775 0.5536 0.1309 1.0
O O22 2 0.2325 0.0105 0.4633 1.0
]
|
[0.279,0.328,0.336,0.288,0.349,0.275,0.342,0.325,0.573,0.487,0.347,0.548,0.471,0.234,0.262,0.584,0.376,0.538,0.466,0.463,1.0,0.562,0.559,0.544,0.457,0.431,0.386,0.315,0.305,0.297,0.29,0.279,0.258,0.256,0.25,0.25,0.249,0.238,0.232,0.228]
|
COD
|
2013578
|
C11H15BBrNO2
|
data_[B4H60C44Br4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
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_12_12_1]
_cell_length_a [6.4917]
_cell_length_b [12.3270]
_cell_length_c [15.8440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BH15C11BrNO2]
_chemical_formula_sum '[B4 H60 C44 Br4 N4 O8]'
_cell_volume [1267.8874]
_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
[
B B0 4 0.1730 0.2706 0.7015 1.0
H H1 4 0.0054 0.0536 0.5661 1.0
H H2 4 0.0124 0.8632 0.6519 1.0
H H3 4 0.0699 0.2119 0.3476 1.0
H H4 4 0.1166 0.0064 0.8295 1.0
H H5 4 0.1302 0.8362 0.4189 1.0
H H6 4 0.1428 0.1419 0.9482 1.0
H H7 4 0.1457 0.7887 0.5932 1.0
H H8 4 0.1513 0.3439 0.2156 1.0
H H9 4 0.1569 0.9646 0.3035 1.0
H H10 4 0.1649 0.0442 0.7371 1.0
H H11 4 0.1841 0.5694 0.7419 1.0
H H12 4 0.2144 0.2604 0.9277 1.0
H H13 4 0.2183 0.1368 0.4688 1.0
H H14 4 0.2281 0.5915 0.6461 1.0
H H15 4 0.2427 0.8389 0.6750 1.0
C C16 4 0.0124 0.6791 0.1117 1.0
C C17 4 0.0483 0.5852 0.9825 1.0
C C18 4 0.0525 0.7112 0.7004 1.0
C C19 4 0.0767 0.1338 0.4603 1.0
C C20 4 0.1194 0.8095 0.6506 1.0
C C21 4 0.1640 0.1704 0.8213 1.0
C C22 4 0.2005 0.0533 0.7955 1.0
C C23 4 0.2187 0.6240 0.7011 1.0
C C24 4 0.2223 0.6751 0.1222 1.0
C C25 4 0.2287 0.1855 0.9124 1.0
C C26 4 0.2434 0.4161 0.4982 1.0
Br Br27 4 0.0648 0.4866 0.4194 1.0
N N28 4 0.1530 0.3742 0.5656 1.0
O O29 4 0.0263 0.7496 0.7884 1.0
O O30 4 0.2050 0.7632 0.2680 1.0
]
|
[0.241,0.271,0.262,0.202,0.377,0.348,0.477,0.229,0.292,0.229,0.477,0.292,0.312,0.405,0.405,0.34,0.34,0.182,0.502,0.358,1.0,0.753,0.568,0.567,0.491,0.449,0.427,0.421,0.416,0.412,0.405,0.369,0.351,0.34,0.336,0.322,0.314,0.312,0.298,0.293]
|
COD
|
2230419
|
C5H8N3O6P
|
data_[P4H32C20N12O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6076]
_cell_length_b [4.6703]
_cell_length_c [21.9431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH8C5(NO2)3]
_chemical_formula_sum '[P4 H32 C20 N12 O24]'
_cell_volume [877.9447]
_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 0.2090 0.0285 0.2599 1.0
H H1 4 0.0303 0.1935 0.3006 1.0
H H2 4 0.0809 0.1355 0.0575 1.0
H H3 4 0.1267 0.1259 0.1264 1.0
H H4 4 0.1781 0.5288 0.8896 1.0
H H5 4 0.3040 0.6412 0.2762 1.0
H H6 4 0.3166 0.0830 0.6707 1.0
H H7 4 0.4608 0.0288 0.9230 1.0
H H8 4 0.4955 0.7339 0.6700 1.0
C C9 4 0.1872 0.0559 0.4688 1.0
C C10 4 0.2428 0.0988 0.5845 1.0
C C11 4 0.2751 0.5354 0.0280 1.0
C C12 4 0.4377 0.7033 0.1333 1.0
C C13 4 0.4632 0.6756 0.5783 1.0
N N14 4 0.1386 0.1984 0.0901 1.0
N N15 4 0.3305 0.0047 0.6352 1.0
N N16 4 0.3816 0.7374 0.0260 1.0
O O17 4 0.0894 0.2446 0.4660 1.0
O O18 4 0.1004 0.0749 0.3121 1.0
O O19 4 0.1190 0.5854 0.7024 1.0
O O20 4 0.2275 0.5904 0.9218 1.0
O O21 4 0.2961 0.2004 0.7473 1.0
O O22 4 0.3305 0.6937 0.7883 1.0
]
|
[0.448,0.572,0.428,0.456,0.467,0.444,0.876,0.513,0.127,0.18,0.374,0.272,0.394,0.438,0.903,0.741,0.513,0.975,0.424,0.968,1.0,0.776,0.543,0.471,0.471,0.365,0.34,0.329,0.29,0.286,0.282,0.28,0.28,0.267,0.22,0.213,0.2,0.199,0.195,0.191]
|
COD
|
2218230
|
C11H11NO3
|
data_[H88C88N8O24]
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 [30.8830]
_cell_length_b [3.8800]
_cell_length_c [15.7770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C11NO3]
_chemical_formula_sum '[H88 C88 N8 O24]'
_cell_volume [1881.5788]
_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 0.0109 0.0650 0.3959 1.0
H H1 8 0.0280 0.2090 0.9529 1.0
H H2 8 0.0467 0.1530 0.8738 1.0
H H3 8 0.0504 0.4019 0.2646 1.0
H H4 8 0.0533 0.0970 0.4424 1.0
H H5 8 0.1227 0.4242 0.9267 1.0
H H6 8 0.1334 0.2214 0.5740 1.0
H H7 8 0.1835 0.2321 0.0055 1.0
H H8 8 0.1948 0.0392 0.6526 1.0
H H9 8 0.2360 0.0529 0.2950 1.0
H H10 8 0.2406 0.0069 0.4394 1.0
C C11 8 0.0603 0.4947 0.6187 1.0
C C12 8 0.1001 0.3798 0.6719 1.0
C C13 8 0.1032 0.4092 0.7592 1.0
C C14 8 0.1353 0.2397 0.6331 1.0
C C15 8 0.1410 0.2985 0.8103 1.0
C C16 8 0.1451 0.3268 0.8995 1.0
C C17 8 0.1720 0.1309 0.6799 1.0
C C18 8 0.1758 0.1559 0.7695 1.0
C C19 8 0.1814 0.2139 0.9464 1.0
C C20 8 0.2130 0.0425 0.8207 1.0
C C21 8 0.2158 0.0700 0.9067 1.0
N N22 8 0.0347 0.0489 0.9158 1.0
O O23 8 0.0302 0.3706 0.1589 1.0
O O24 8 0.0569 0.4570 0.5409 1.0
O O25 8 0.0702 0.4634 0.2998 1.0
]
|
[0.816,0.272,0.838,0.752,0.265,0.833,0.763,0.125,0.305,0.666,0.251,0.954,0.558,0.658,0.513,0.128,0.863,0.89,0.849,0.523,1.0,0.629,0.516,0.444,0.413,0.322,0.315,0.311,0.289,0.228,0.19,0.178,0.142,0.137,0.132,0.117,0.114,0.105,0.096,0.075]
|
COD
|
2240261
|
C16H10BrN4O3Re
|
data_[Re8H80C128Br8N32O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
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 [C2/c]
_cell_length_a [20.8082]
_cell_length_b [7.2521]
_cell_length_c [24.3860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ReH10C16BrN4O3]
_chemical_formula_sum '[Re8 H80 C128 Br8 N32 O24]'
_cell_volume [3421.5306]
_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
[
Re Re0 8 0.1162 0.2473 0.8944 1.0
H H1 8 0.0220 0.0117 0.6694 1.0
H H2 8 0.0554 0.2090 0.5024 1.0
H H3 8 0.0896 0.5389 0.6534 1.0
H H4 8 0.1225 0.0668 0.1557 1.0
H H5 8 0.1364 0.4033 0.7454 1.0
H H6 8 0.1407 0.0347 0.5725 1.0
H H7 8 0.1998 0.2636 0.2894 1.0
H H8 8 0.2040 0.5108 0.5295 1.0
H H9 8 0.2408 0.2494 0.7741 1.0
H H10 8 0.2446 0.1276 0.3813 1.0
C C11 8 0.0096 0.2121 0.9524 1.0
C C12 8 0.0289 0.0533 0.6355 1.0
C C13 8 0.0496 0.1686 0.5369 1.0
C C14 8 0.0656 0.3183 0.9929 1.0
C C15 8 0.0711 0.4609 0.8503 1.0
C C16 8 0.0890 0.0058 0.6274 1.0
C C17 8 0.0996 0.0648 0.5781 1.0
C C18 8 0.1012 0.1170 0.8230 1.0
C C19 8 0.1323 0.4772 0.6647 1.0
C C20 8 0.1353 0.5474 0.5676 1.0
C C21 8 0.1603 0.3963 0.7194 1.0
C C22 8 0.1676 0.5329 0.1260 1.0
C C23 8 0.2017 0.3326 0.8910 1.0
C C24 8 0.2225 0.3054 0.7368 1.0
C C25 8 0.2307 0.3781 0.6440 1.0
C C26 8 0.2425 0.7975 0.8011 1.0
Br Br27 8 0.1727 0.0443 0.4585 1.0
N N28 8 0.0196 0.1561 0.9032 1.0
N N29 8 0.0732 0.3745 0.0475 1.0
N N30 8 0.1189 0.3580 0.9776 1.0
N N31 8 0.1638 0.4454 0.0260 1.0
O O32 8 0.0460 0.4162 0.3247 1.0
O O33 8 0.0917 0.0346 0.7803 1.0
O O34 8 0.2498 0.1146 0.1148 1.0
]
|
[0.291,0.566,0.888,0.416,0.6,0.652,0.974,0.472,0.293,0.36,0.58,0.637,0.178,0.543,0.897,0.631,0.698,0.731,0.497,0.364,1.0,0.769,0.759,0.74,0.711,0.662,0.581,0.569,0.559,0.551,0.543,0.517,0.513,0.513,0.498,0.481,0.471,0.47,0.451,0.413]
|
COD
|
2206916
|
C15H15Cl3N4Zn
|
data_[Zn4H60C60N16Cl12]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.3222]
_cell_length_b [13.3871]
_cell_length_c [15.9770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZnH15C15N4Cl3]
_chemical_formula_sum '[Zn4 H60 C60 N16 Cl12]'
_cell_volume [1779.9995]
_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 0.0747 0.6643 0.3470 1.0
H H1 4 0.0129 0.3324 0.3863 1.0
H H2 4 0.0267 0.0702 0.3746 1.0
H H3 4 0.0301 0.8497 0.6331 1.0
H H4 4 0.0327 0.6689 0.7422 1.0
H H5 4 0.0527 0.3731 0.6684 1.0
H H6 4 0.0527 0.4765 0.2539 1.0
H H7 4 0.0780 0.0495 0.6712 1.0
H H8 4 0.0962 0.0621 0.8957 1.0
H H9 4 0.1356 0.3410 0.9133 1.0
H H10 4 0.1692 0.5114 0.0246 1.0
H H11 4 0.1775 0.9819 0.8381 1.0
H H12 4 0.1989 0.2403 0.4580 1.0
H H13 4 0.1992 0.3440 0.2056 1.0
H H14 4 0.2149 0.2575 0.6032 1.0
H H15 4 0.2493 0.1073 0.0340 1.0
C C16 4 0.0227 0.3413 0.4438 1.0
C C17 4 0.0289 0.5447 0.8124 1.0
C C18 4 0.0462 0.0267 0.4188 1.0
C C19 4 0.0475 0.3641 0.6108 1.0
C C20 4 0.0519 0.3872 0.8965 1.0
C C21 4 0.0572 0.9193 0.9367 1.0
C C22 4 0.0606 0.4952 0.0258 1.0
C C23 4 0.0948 0.6160 0.7616 1.0
C C24 4 0.1216 0.4658 0.8394 1.0
C C25 4 0.1327 0.2850 0.4862 1.0
C C26 4 0.1433 0.2961 0.5723 1.0
C C27 4 0.1569 0.0002 0.8958 1.0
C C28 4 0.1603 0.4715 0.2690 1.0
C C29 4 0.1708 0.9288 0.5067 1.0
C C30 4 0.2470 0.3918 0.2397 1.0
N N31 4 0.0183 0.9342 0.5295 1.0
N N32 4 0.0718 0.9088 0.0186 1.0
N N33 4 0.1904 0.9835 0.4384 1.0
N N34 4 0.2225 0.5421 0.3181 1.0
Cl Cl35 4 0.0679 0.6791 0.4866 1.0
Cl Cl36 4 0.1661 0.1274 0.2099 1.0
Cl Cl37 4 0.1894 0.7938 0.2811 1.0
]
|
[0.259,0.259,0.424,0.258,0.268,0.253,0.199,0.319,0.449,0.186,0.186,0.171,0.287,0.237,0.54,0.54,0.287,0.319,0.28,0.498,1.0,0.995,0.58,0.497,0.463,0.412,0.395,0.394,0.377,0.349,0.332,0.321,0.319,0.317,0.313,0.311,0.308,0.307,0.307,0.304]
|
COD
|
2237654
|
C7H5NO4
|
data_[H20C28N4O16]
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 [9.6167]
_cell_length_b [6.4772]
_cell_length_c [11.7326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7NO4]
_chemical_formula_sum '[H20 C28 N4 O16]'
_cell_volume [726.5929]
_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 0.0110 0.6460 0.5770 1.0
H H1 4 0.0707 0.5589 0.7981 1.0
H H2 4 0.2275 0.7008 0.3390 1.0
H H3 4 0.3833 0.6750 0.4866 1.0
H H4 4 0.4241 0.6046 0.1302 1.0
C C5 4 0.1005 0.1361 0.4246 1.0
C C6 4 0.1280 0.5388 0.8662 1.0
C C7 4 0.1699 0.2188 0.5314 1.0
C C8 4 0.2282 0.6924 0.8921 1.0
C C9 4 0.2872 0.1135 0.5914 1.0
C C10 4 0.3268 0.7082 0.9837 1.0
C C11 4 0.3525 0.5684 0.0741 1.0
N N12 4 0.3448 0.2279 0.6948 1.0
O O13 4 0.0063 0.7491 0.6209 1.0
O O14 4 0.1237 0.1192 0.0693 1.0
O O15 4 0.3287 0.1579 0.7881 1.0
O O16 4 0.4080 0.1136 0.1806 1.0
]
|
[0.631,0.497,0.463,0.422,0.422,0.736,0.543,0.487,0.67,0.324,0.781,0.386,0.34,0.484,0.524,0.351,0.14,0.453,0.526,0.477,1.0,0.956,0.839,0.7,0.691,0.685,0.66,0.649,0.639,0.583,0.557,0.547,0.546,0.532,0.475,0.469,0.469,0.464,0.46,0.412]
|
COD
|
2225576
|
C10H12BrNO
|
data_[H48C40Br4N4O4]
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 [16.4250]
_cell_length_b [6.1350]
_cell_length_c [10.1520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C10BrNO]
_chemical_formula_sum '[H48 C40 Br4 N4 O4]'
_cell_volume [1013.9732]
_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 0.0830 0.3850 1.0
H H1 4 0.0657 0.2170 0.3050 1.0
H H2 4 0.0748 0.6582 0.4159 1.0
H H3 4 0.1223 0.5439 0.3066 1.0
H H4 4 0.1292 0.5960 0.6608 1.0
H H5 4 0.1680 0.7230 0.4044 1.0
H H6 4 0.1966 0.0893 0.2005 1.0
H H7 4 0.2222 0.6331 0.6346 1.0
H H8 4 0.2230 0.0376 0.5773 1.0
H H9 4 0.2737 0.5335 0.3400 1.0
H H10 4 0.3331 0.6576 0.0180 1.0
H H11 4 0.3844 0.1611 0.7792 1.0
C C12 4 0.0895 0.2487 0.0001 1.0
C C13 4 0.1281 0.6034 0.3969 1.0
C C14 4 0.1582 0.0770 0.9971 1.0
C C15 4 0.1784 0.5249 0.6358 1.0
C C16 4 0.2344 0.1968 0.9608 1.0
C C17 4 0.2550 0.0980 0.5149 1.0
C C18 4 0.2848 0.1088 0.8747 1.0
C C19 4 0.3202 0.5183 0.9799 1.0
C C20 4 0.3507 0.2238 0.8383 1.0
C C21 4 0.3672 0.0683 0.3887 1.0
Br Br22 4 0.4496 0.6053 0.8262 1.0
N N23 4 0.0519 0.1810 0.3836 1.0
O O24 4 0.0703 0.1808 0.6066 1.0
]
|
[0.346,0.201,0.679,0.683,0.407,0.508,0.638,0.435,0.508,0.392,0.346,0.389,0.71,0.267,0.213,0.522,0.876,0.201,0.582,0.392,1.0,0.843,0.474,0.422,0.415,0.341,0.335,0.324,0.323,0.317,0.306,0.29,0.268,0.267,0.264,0.255,0.254,0.246,0.243,0.238]
|
COD
|
2212121
|
C6H12Na2NiO12
|
data_[Na8Ni4H48C24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
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 [7.2870]
_cell_length_b [10.0700]
_cell_length_c [17.6460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na2NiH12(CO2)6]
_chemical_formula_sum '[Na8 Ni4 H48 C24 O48]'
_cell_volume [1294.8651]
_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 0.1074 0.9007 0.3152 1.0
Na Na1 4 0.1472 0.9169 0.5161 1.0
Ni Ni2 4 0.1682 0.6519 0.1894 1.0
H H3 4 0.0083 0.2896 0.6642 1.0
H H4 4 0.0318 0.3768 0.4878 1.0
H H5 4 0.0319 0.2421 0.0311 0.384
H H6 4 0.0407 0.0389 0.6699 1.0
H H7 4 0.0602 0.9697 0.7487 1.0
H H8 4 0.0648 0.9998 0.9021 1.0
H H9 4 0.0666 0.3766 0.0693 0.616
H H10 4 0.0812 0.0875 0.2124 1.0
H H11 4 0.0817 0.2724 0.5933 1.0
H H12 4 0.0899 0.1340 0.8948 1.0
H H13 4 0.1142 0.7316 0.4202 0.384
H H14 4 0.1542 0.2752 0.1066 0.616
H H15 4 0.1770 0.1659 0.2623 1.0
H H16 4 0.1838 0.3429 0.4290 1.0
C C17 4 0.0265 0.4916 0.7911 1.0
C C18 4 0.0284 0.1846 0.4563 1.0
C C19 4 0.0507 0.9050 0.1201 1.0
C C20 4 0.0546 0.3307 0.4404 1.0
C C21 4 0.0968 0.3623 0.8251 1.0
C C22 4 0.1675 0.5845 0.7585 1.0
O O23 4 0.0320 0.7790 0.4338 0.384
O O24 4 0.0297 0.3261 0.8861 1.0
O O25 4 0.0444 0.6065 0.0902 1.0
O O26 4 0.0554 0.2946 0.0807 0.616
O O27 4 0.0712 0.0273 0.1106 1.0
O O28 4 0.0827 0.3222 0.6324 1.0
O O29 4 0.0831 0.1173 0.2574 1.0
O O30 4 0.0922 0.1462 0.5188 1.0
O O31 4 0.1104 0.8459 0.1773 1.0
O O32 4 0.1439 0.0618 0.9067 1.0
O O33 4 0.1666 0.7013 0.7809 1.0
O O34 4 0.2190 0.4566 0.2090 1.0
O O35 4 0.2202 0.2983 0.7903 1.0
]
|
[0.32,0.396,0.327,0.327,0.575,0.201,0.201,0.503,0.176,0.631,0.485,0.514,0.4,0.176,0.514,0.31,0.294,0.31,0.566,0.523,1.0,0.91,0.663,0.65,0.538,0.426,0.417,0.333,0.332,0.329,0.328,0.322,0.322,0.317,0.302,0.287,0.283,0.277,0.273,0.273]
|
COD
|
2209326
|
C19H17N5
|
data_[H34C38N10]
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 [P-1]
_cell_length_a [9.3464]
_cell_length_b [9.4021]
_cell_length_c [10.4220]
_cell_angle_alpha [108.5800]
_cell_angle_beta [98.3010]
_cell_angle_gamma [103.7220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C19N5]
_chemical_formula_sum '[H34 C38 N10]'
_cell_volume [818.9174]
_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 0.0193 0.1716 0.0618 1.0
H H1 2 0.0242 0.1979 0.5841 1.0
H H2 2 0.0617 0.1025 0.8414 1.0
H H3 2 0.0891 0.8816 0.5631 1.0
H H4 2 0.0928 0.7207 0.4590 1.0
H H5 2 0.1216 0.4926 0.9535 1.0
H H6 2 0.1825 0.6682 0.1786 1.0
H H7 2 0.2559 0.0365 0.3033 1.0
H H8 2 0.3063 0.8407 0.8301 1.0
H H9 2 0.3216 0.9196 0.3539 1.0
H H10 2 0.3683 0.0132 0.0563 1.0
H H11 2 0.3735 0.6388 0.3428 1.0
H H12 2 0.3860 0.7081 0.5035 1.0
H H13 2 0.4268 0.0454 0.3119 1.0
H H14 2 0.4582 0.4183 0.2225 1.0
H H15 2 0.4861 0.6020 0.4456 1.0
H H16 2 0.4988 0.3560 0.0018 1.0
C C17 2 0.0285 0.7830 0.4919 1.0
C C18 2 0.0836 0.3026 0.4495 1.0
C C19 2 0.1157 0.2093 0.0496 1.0
C C20 2 0.1409 0.1680 0.9180 1.0
C C21 2 0.1721 0.5980 0.9739 1.0
C C22 2 0.1935 0.4522 0.5142 1.0
C C23 2 0.2089 0.7035 0.1089 1.0
C C24 2 0.2093 0.6471 0.8692 1.0
C C25 2 0.2324 0.3062 0.1636 1.0
C C26 2 0.2663 0.4755 0.4146 1.0
C C27 2 0.2823 0.8050 0.9002 1.0
C C28 2 0.2842 0.8609 0.1433 1.0
C C29 2 0.2847 0.2240 0.8995 1.0
C C30 2 0.3133 0.1849 0.7626 1.0
C C31 2 0.3185 0.9076 0.0359 1.0
C C32 2 0.3259 0.9761 0.2916 1.0
C C33 2 0.3778 0.3576 0.1455 1.0
C C34 2 0.3891 0.6190 0.4278 1.0
C C35 2 0.4023 0.3186 0.0140 1.0
N N36 2 0.0880 0.2375 0.3187 1.0
N N37 2 0.1669 0.5272 0.7334 1.0
N N38 2 0.2030 0.3452 0.2983 1.0
N N39 2 0.2338 0.5660 0.6484 1.0
N N40 2 0.3349 0.1551 0.6537 1.0
]
|
[0.277,0.217,0.224,0.322,0.318,0.334,0.569,0.462,0.371,0.591,0.372,0.326,0.538,0.246,0.123,0.232,0.451,0.116,0.53,0.325,1.0,0.286,0.276,0.216,0.174,0.085,0.07,0.068,0.067,0.066,0.064,0.063,0.059,0.059,0.058,0.055,0.051,0.049,0.047,0.047]
|
COD
|
2234641
|
C11H16Cl4FeNO
|
data_[Fe4H64C44N4Cl16O4]
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
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 [6.3166]
_cell_length_b [15.1490]
_cell_length_c [17.2930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH16C11NCl4O]
_chemical_formula_sum '[Fe4 H64 C44 N4 Cl16 O4]'
_cell_volume [1653.1316]
_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 0.3603 0.1213 0.6707 1.0
H H1 4 0.0142 0.6040 0.0026 1.0
H H2 4 0.0347 0.2122 0.2890 1.0
H H3 4 0.0797 0.0490 0.4301 1.0
H H4 4 0.1140 0.1153 0.3037 1.0
H H5 4 0.1294 0.6359 0.2005 1.0
H H6 4 0.1363 0.6760 0.6690 1.0
H H7 4 0.1432 0.1974 0.4159 1.0
H H8 4 0.1491 0.1495 0.1441 1.0
H H9 4 0.1629 0.7397 0.0226 1.0
H H10 4 0.1631 0.5708 0.0715 1.0
H H11 4 0.1770 0.7102 0.3863 1.0
H H12 4 0.1985 0.5019 0.6337 1.0
H H13 4 0.2390 0.6335 0.5973 1.0
H H14 4 0.2943 0.7121 0.0980 1.0
H H15 4 0.4071 0.0269 0.9371 1.0
H H16 4 0.4528 0.6225 0.4292 1.0
C C17 4 0.0080 0.1580 0.3157 1.0
C C18 4 0.0240 0.5924 0.0573 1.0
C C19 4 0.0368 0.1134 0.1276 1.0
C C20 4 0.0662 0.0227 0.1217 1.0
C C21 4 0.0813 0.1284 0.9097 1.0
C C22 4 0.1018 0.0308 0.9021 1.0
C C23 4 0.1252 0.6715 0.6130 1.0
C C24 4 0.1574 0.6496 0.3908 1.0
C C25 4 0.1593 0.7355 0.0785 1.0
C C26 4 0.2933 0.5084 0.4206 1.0
C C27 4 0.3218 0.5976 0.4157 1.0
N N28 4 0.0153 0.1743 0.4003 1.0
Cl Cl29 4 0.0148 0.1191 0.6737 1.0
Cl Cl30 4 0.4451 0.1454 0.5517 1.0
Cl Cl31 4 0.4761 0.2304 0.7430 1.0
Cl Cl32 4 0.4836 0.5047 0.2111 1.0
O O33 4 0.2302 0.1727 0.9339 1.0
]
|
[0.271,0.314,0.294,0.33,0.18,0.329,0.533,0.329,0.432,0.261,0.226,0.208,0.189,0.585,0.271,0.55,0.209,0.568,0.426,0.228,1.0,0.489,0.431,0.352,0.295,0.286,0.281,0.27,0.253,0.244,0.216,0.215,0.212,0.208,0.206,0.2,0.196,0.192,0.176,0.175]
|
COD
|
2022573
|
C18H30BaCa2O12
|
data_[Ba4Ca8H120C72O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
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 [Pnma]
_cell_length_a [12.4158]
_cell_length_b [12.7108]
_cell_length_c [18.3698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCa2H30(C3O2)6]
_chemical_formula_sum '[Ba4 Ca8 H120 C72 O48]'
_cell_volume [2899.0254]
_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
[
Ba Ba0 4 0.0337 0.2500 0.3770 1.0
Ca Ca1 4 0.0000 0.0000 0.5000 1.0
Ca Ca2 4 0.1895 0.7500 0.7804 1.0
H H3 8 0.0330 0.0370 0.9209 1.0
H H4 8 0.0353 0.6769 0.3281 0.5
H H5 8 0.0401 0.1877 0.0392 1.0
H H6 8 0.0796 0.5462 0.8650 1.0
H H7 8 0.0873 0.6581 0.3628 0.5
H H8 8 0.1239 0.0707 0.8651 1.0
H H9 8 0.1360 0.7165 0.2828 0.5
H H10 8 0.1448 0.5494 0.9897 1.0
H H11 8 0.1479 0.5852 0.2034 0.476
H H12 8 0.1520 0.6345 0.3469 0.5
H H13 8 0.1620 0.0382 0.1955 0.476
H H14 8 0.1642 0.0986 0.7047 0.476
H H15 8 0.1733 0.1922 0.6605 0.524
H H16 8 0.1948 0.1925 0.1102 1.0
H H17 8 0.2023 0.7035 0.3843 0.5
H H18 8 0.2032 0.6620 0.1547 0.524
H H19 8 0.2041 0.5199 0.2663 0.476
H H20 8 0.2051 0.0523 0.7327 0.524
H H21 8 0.2087 0.0476 0.9703 1.0
H H22 8 0.2115 0.0870 0.6371 0.476
H H23 8 0.2162 0.1301 0.5916 0.524
H H24 8 0.2295 0.5117 0.1977 0.524
H H25 4 0.1361 0.2500 0.0022 1.0
C C26 8 0.0971 0.0139 0.8953 1.0
C C27 8 0.1110 0.6951 0.3306 0.5
C C28 8 0.1252 0.5457 0.6624 1.0
C C29 8 0.1255 0.7205 0.3806 0.5
C C30 8 0.1789 0.5158 0.9476 1.0
C C31 8 0.1944 0.5259 0.2140 0.476
C C32 8 0.2027 0.0417 0.6799 1.0
C C33 8 0.2240 0.1394 0.6437 0.524
C C34 8 0.2310 0.0838 0.4205 1.0
C C35 4 0.0812 0.2500 0.1803 1.0
C C36 4 0.0829 0.7500 0.4548 1.0
C C37 4 0.0850 0.2500 0.0422 1.0
C C38 4 0.1422 0.2500 0.1100 1.0
O O39 8 0.0528 0.5288 0.6173 1.0
O O40 8 0.0687 0.6655 0.4874 1.0
O O41 8 0.1310 0.6312 0.6953 1.0
O O42 8 0.1489 0.0917 0.4606 1.0
O O43 8 0.2395 0.1337 0.3635 1.0
O O44 4 0.0176 0.7500 0.8235 1.0
O O45 4 0.1325 0.2500 0.2389 1.0
]
|
[0.312,0.351,0.553,0.644,0.388,0.398,0.343,0.399,0.353,0.41,0.415,0.322,0.522,0.436,0.31,0.215,0.466,0.551,0.326,0.558,1.0,0.553,0.435,0.434,0.415,0.412,0.405,0.4,0.37,0.365,0.365,0.36,0.355,0.347,0.334,0.328,0.321,0.319,0.295,0.295]
|
COD
|
2242129
|
C24H20BrNO3
|
data_[H80C96Br4N4O12]
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_12_12_1]
_cell_length_a [11.0772]
_cell_length_b [13.0582]
_cell_length_c [13.8966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H20C24BrNO3]
_chemical_formula_sum '[H80 C96 Br4 N4 O12]'
_cell_volume [2010.1195]
_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 0.6057 0.4633 1.0
H H1 4 0.0240 0.6490 0.8452 1.0
H H2 4 0.0400 0.4897 0.7606 1.0
H H3 4 0.0470 0.8660 0.1302 1.0
H H4 4 0.0600 0.4947 0.1930 1.0
H H5 4 0.0700 0.6850 0.3211 1.0
H H6 4 0.0880 0.3830 0.9270 1.0
H H7 4 0.0890 0.8200 0.2300 1.0
H H8 4 0.0910 0.2700 0.7210 1.0
H H9 4 0.1062 0.7066 0.0493 1.0
H H10 4 0.1090 0.2890 0.4583 1.0
H H11 4 0.1461 0.4442 0.3769 1.0
H H12 4 0.1510 0.0050 0.3329 1.0
H H13 4 0.1564 0.6633 0.1493 1.0
H H14 4 0.2120 0.2390 0.8664 1.0
H H15 4 0.2130 0.2330 0.4020 1.0
H H16 4 0.2208 0.7591 0.0990 1.0
H H17 4 0.2220 0.7917 0.7585 1.0
H H18 4 0.2296 0.5957 0.9219 1.0
H H19 4 0.2437 0.3890 0.3097 1.0
C C20 4 0.0094 0.0390 0.7611 1.0
C C21 4 0.0128 0.1773 0.1689 1.0
C C22 4 0.0207 0.1332 0.7172 1.0
C C23 4 0.0214 0.4734 0.1363 1.0
C C24 4 0.0443 0.4036 0.9762 1.0
C C25 4 0.0498 0.1306 0.0852 1.0
C C26 4 0.0602 0.7975 0.1650 1.0
C C27 4 0.0744 0.0228 0.8457 1.0
C C28 4 0.0808 0.9061 0.5354 1.0
C C29 4 0.0853 0.9297 0.9059 1.0
C C30 4 0.0928 0.4362 0.0623 1.0
C C31 4 0.0945 0.2091 0.7563 1.0
C C32 4 0.0983 0.2091 0.2386 1.0
C C33 4 0.1020 0.9768 0.3774 1.0
C C34 4 0.1432 0.7252 0.1109 1.0
C C35 4 0.1476 0.0974 0.8842 1.0
C C36 4 0.1496 0.2873 0.3952 1.0
C C37 4 0.1556 0.9427 0.4633 1.0
C C38 4 0.1598 0.1919 0.8402 1.0
C C39 4 0.1715 0.1110 0.0647 1.0
C C40 4 0.2076 0.3904 0.3740 1.0
C C41 4 0.2093 0.0578 0.9737 1.0
C C42 4 0.2207 0.1891 0.2191 1.0
C C43 4 0.2462 0.8582 0.6338 1.0
Br Br44 4 0.2378 0.5733 0.5819 1.0
N N45 4 0.0623 0.2573 0.3216 1.0
O O46 4 0.0368 0.8476 0.8984 1.0
O O47 4 0.1224 0.8695 0.6214 1.0
O O48 4 0.1655 0.9495 0.9779 1.0
]
|
[0.237,0.278,0.318,0.325,0.318,0.207,0.268,0.325,0.285,0.16,0.228,0.432,0.325,0.295,0.484,0.52,0.304,0.325,0.312,0.373,1.0,0.515,0.483,0.482,0.472,0.47,0.469,0.452,0.372,0.338,0.273,0.254,0.249,0.241,0.231,0.231,0.226,0.218,0.218,0.215]
|
COD
|
2200299
|
C21H21NO6
|
data_[H84C84N4O24]
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 [13.4950]
_cell_length_b [10.2178]
_cell_length_c [15.2560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7319]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C21NO6]
_chemical_formula_sum '[H84 C84 N4 O24]'
_cell_volume [1878.7988]
_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 0.0072 0.2104 0.2858 1.0
H H1 4 0.0533 0.5858 0.7852 1.0
H H2 4 0.0643 0.6424 0.6273 1.0
H H3 4 0.1234 0.5314 0.2099 1.0
H H4 4 0.1246 0.5667 0.9518 1.0
H H5 4 0.1544 0.5689 0.6078 1.0
H H6 4 0.1797 0.1402 0.3677 1.0
H H7 4 0.1905 0.6638 0.6977 1.0
H H8 4 0.2134 0.0897 0.0068 1.0
H H9 4 0.2728 0.6828 0.4811 1.0
H H10 4 0.2923 0.5182 0.2068 1.0
H H11 4 0.3124 0.1486 0.9925 1.0
H H12 4 0.3182 0.0925 0.5067 1.0
H H13 4 0.3228 0.5423 0.9597 1.0
H H14 4 0.3359 0.0564 0.0819 1.0
H H15 4 0.4179 0.7453 0.1925 1.0
H H16 4 0.4298 0.0140 0.5469 1.0
H H17 4 0.4420 0.6674 0.4768 1.0
H H18 4 0.4518 0.5845 0.3408 1.0
H H19 4 0.4753 0.1719 0.7460 1.0
H H20 4 0.4878 0.6982 0.6424 1.0
C C21 4 0.0020 0.2165 0.2197 1.0
C C22 4 0.0489 0.6538 0.8238 1.0
C C23 4 0.0570 0.2393 0.5485 1.0
C C24 4 0.0660 0.7476 0.4724 1.0
C C25 4 0.0867 0.6413 0.9190 1.0
C C26 4 0.1173 0.1968 0.2270 1.0
C C27 4 0.1370 0.6489 0.6309 1.0
C C28 4 0.1430 0.2216 0.1487 1.0
C C29 4 0.1807 0.6091 0.3455 1.0
C C30 4 0.1874 0.5593 0.2638 1.0
C C31 4 0.1986 0.1567 0.3172 1.0
C C32 4 0.2554 0.2071 0.1678 1.0
C C33 4 0.2763 0.6495 0.4258 1.0
C C34 4 0.2877 0.1231 0.0400 1.0
C C35 4 0.2885 0.5509 0.2621 1.0
C C36 4 0.3079 0.1406 0.3340 1.0
C C37 4 0.3359 0.1684 0.2588 1.0
C C38 4 0.3633 0.0361 0.4891 1.0
C C39 4 0.3775 0.6400 0.4230 1.0
C C40 4 0.3836 0.5908 0.3418 1.0
C C41 4 0.4914 0.7344 0.7018 1.0
N N42 4 0.0714 0.6093 0.3415 1.0
O O43 4 0.0780 0.1935 0.4853 1.0
O O44 4 0.0784 0.6182 0.4380 1.0
O O45 4 0.1395 0.7441 0.0709 1.0
O O46 4 0.2898 0.2341 0.0979 1.0
O O47 4 0.3917 0.1019 0.4206 1.0
O O48 4 0.4436 0.1496 0.2737 1.0
]
|
[0.205,0.162,0.675,0.226,0.472,0.35,0.379,0.279,0.162,0.417,0.35,0.226,0.394,0.194,0.319,0.275,0.699,0.482,0.326,0.543,1.0,0.936,0.827,0.516,0.445,0.348,0.34,0.338,0.284,0.262,0.246,0.242,0.235,0.234,0.216,0.21,0.203,0.188,0.187,0.186]
|
COD
|
2221740
|
C21H20O3
|
data_[H40C42O6]
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 [4.8555]
_cell_length_b [12.2442]
_cell_length_c [15.0170]
_cell_angle_alpha [74.0490]
_cell_angle_beta [83.2930]
_cell_angle_gamma [89.7330]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20(C7O)3]
_chemical_formula_sum '[H40 C42 O6]'
_cell_volume [852.1849]
_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 0.0015 0.0510 0.7842 1.0
H H1 2 0.0402 0.5379 0.3069 1.0
H H2 2 0.0716 0.0501 0.3354 1.0
H H3 2 0.0747 0.2007 0.4098 1.0
H H4 2 0.1026 0.4958 0.4828 0.5
H H5 2 0.1324 0.3527 0.0528 1.0
H H6 2 0.1669 0.9578 0.5824 1.0
H H7 2 0.1737 0.1726 0.1467 1.0
H H8 2 0.1853 0.2090 0.8107 1.0
H H9 2 0.1982 0.8781 0.0297 1.0
H H10 2 0.2243 0.3258 0.4958 1.0
H H11 2 0.2372 0.6959 0.1232 1.0
H H12 2 0.2732 0.7474 0.4136 1.0
H H13 2 0.3146 0.5103 0.9271 1.0
H H14 2 0.3659 0.6701 0.8026 1.0
H H15 2 0.3738 0.4982 0.4970 0.5
H H16 2 0.4095 0.5024 0.1351 1.0
H H17 2 0.4552 0.9063 0.4427 1.0
H H18 2 0.4561 0.6894 0.2880 1.0
H H19 2 0.4641 0.3721 0.4148 1.0
H H20 2 0.4883 0.9422 0.8924 1.0
C C21 2 0.0073 0.5352 0.6942 1.0
C C22 2 0.0120 0.2635 0.3673 1.0
C C23 2 0.0871 0.3729 0.3682 1.0
C C24 2 0.1281 0.9532 0.6482 1.0
C C25 2 0.1479 0.0914 0.7431 1.0
C C26 2 0.1547 0.7512 0.6965 1.0
C C27 2 0.1747 0.5509 0.7595 1.0
C C28 2 0.2503 0.0552 0.6672 1.0
C C29 2 0.2513 0.6592 0.7601 1.0
C C30 2 0.2584 0.1859 0.7590 1.0
C C31 2 0.2688 0.3063 0.0356 1.0
C C32 2 0.2750 0.3847 0.4380 1.0
C C33 2 0.2941 0.1988 0.0920 1.0
C C34 2 0.3331 0.8312 0.0124 1.0
C C35 2 0.3587 0.7224 0.0687 1.0
C C36 2 0.4097 0.4629 0.8918 1.0
C C37 2 0.4214 0.7881 0.3736 1.0
C C38 2 0.4415 0.3464 0.9542 1.0
C C39 2 0.4692 0.1165 0.6090 1.0
C C40 2 0.4715 0.2461 0.7008 1.0
C C41 2 0.4933 0.1304 0.0687 1.0
O O42 2 0.2464 0.8547 0.7022 1.0
O O43 2 0.2524 0.4527 0.8196 1.0
O O44 2 0.2666 0.4887 0.4568 1.0
]
|
[0.309,0.273,0.268,0.206,0.229,0.258,0.185,0.303,0.227,0.435,0.293,0.479,0.198,0.243,0.232,0.332,0.457,0.285,0.306,0.252,1.0,0.732,0.65,0.632,0.628,0.618,0.57,0.526,0.514,0.483,0.478,0.426,0.414,0.397,0.385,0.324,0.301,0.281,0.279,0.277]
|
COD
|
2233812
|
C22H20Cl2N4O4Zn
|
data_[Zn4H80C88N16Cl8O16]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.6040]
_cell_length_b [6.2050]
_cell_length_c [16.0870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH20C22N4(ClO2)2]
_chemical_formula_sum '[Zn4 H80 C88 N16 Cl8 O16]'
_cell_volume [2378.8048]
_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 0.0000 0.4175 0.2500 1.0
H H1 8 0.0494 0.1498 0.7469 1.0
H H2 8 0.0573 0.7006 0.0608 1.0
H H3 8 0.0980 0.4122 0.4475 1.0
H H4 8 0.1069 0.5663 0.6813 1.0
H H5 8 0.1204 0.9930 0.5980 1.0
H H6 8 0.1258 0.0569 0.3420 1.0
H H7 8 0.1754 0.3905 0.0483 1.0
H H8 8 0.1968 0.1328 0.5313 1.0
H H9 8 0.2096 0.0784 0.7496 1.0
H H10 8 0.2293 0.0285 0.4844 1.0
C C11 8 0.0752 0.1987 0.8083 1.0
C C12 8 0.0936 0.7106 0.1129 1.0
C C13 8 0.1038 0.4560 0.9263 1.0
C C14 8 0.1208 0.0737 0.8650 1.0
C C15 8 0.1283 0.1193 0.6336 1.0
C C16 8 0.1503 0.3385 0.9871 1.0
C C17 8 0.1599 0.1424 0.9575 1.0
C C18 8 0.1726 0.3683 0.7466 1.0
C C19 8 0.1782 0.1672 0.7183 1.0
C C20 8 0.2076 0.4944 0.8314 1.0
C C21 8 0.2092 0.0026 0.0182 1.0
N N22 8 0.0660 0.3890 0.8373 1.0
N N23 8 0.1204 0.5579 0.1802 1.0
Cl Cl24 8 0.0174 0.2336 0.1485 1.0
O O25 8 0.1967 0.3278 0.3479 1.0
O O26 8 0.2455 0.8880 0.6066 1.0
]
|
[0.967,0.939,0.865,0.378,0.488,0.234,0.142,0.919,0.532,0.419,0.683,0.666,0.68,0.916,0.343,0.17,0.894,0.469,0.693,0.852,1.0,0.939,0.768,0.71,0.703,0.659,0.639,0.528,0.516,0.479,0.472,0.406,0.384,0.343,0.338,0.322,0.32,0.287,0.284,0.269]
|
COD
|
2022840
|
C13H15NO3
|
data_[H60C52N4O12]
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 [16.0139]
_cell_length_b [8.2743]
_cell_length_c [8.5596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C13NO3]
_chemical_formula_sum '[H60 C52 N4 O12]'
_cell_volume [1126.9248]
_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 0.0052 0.5361 0.6847 1.0
H H1 4 0.0171 0.1652 0.6864 1.0
H H2 4 0.0336 0.6258 0.1193 1.0
H H3 4 0.1069 0.5061 0.0812 1.0
H H4 4 0.1254 0.6818 0.3696 1.0
H H5 4 0.1470 0.7312 0.7124 1.0
H H6 4 0.1564 0.2229 0.2199 1.0
H H7 4 0.2365 0.0010 0.7141 1.0
H H8 4 0.2478 0.5172 0.8615 1.0
H H9 4 0.2742 0.6732 0.2598 1.0
H H10 4 0.3800 0.5652 0.9969 1.0
H H11 4 0.4017 0.0905 0.1131 1.0
H H12 4 0.4203 0.7082 0.7187 1.0
H H13 4 0.4591 0.6671 0.3503 1.0
H H14 4 0.4954 0.1952 0.3045 1.0
C C15 4 0.0408 0.0804 0.7600 1.0
C C16 4 0.0796 0.5558 0.1677 1.0
C C17 4 0.1077 0.1520 0.8773 1.0
C C18 4 0.1446 0.6628 0.2652 1.0
C C19 4 0.2344 0.5897 0.2890 1.0
C C20 4 0.2468 0.2261 0.3997 1.0
C C21 4 0.2663 0.5279 0.4520 1.0
C C22 4 0.2793 0.0699 0.4107 1.0
C C23 4 0.2936 0.1457 0.9713 1.0
C C24 4 0.3573 0.0410 0.4928 1.0
C C25 4 0.3710 0.1763 0.0599 1.0
C C26 4 0.4029 0.1673 0.5696 1.0
C C27 4 0.4725 0.7471 0.2725 1.0
N N28 4 0.1664 0.2438 0.8164 1.0
O O29 4 0.1124 0.1171 0.0184 1.0
O O30 4 0.2786 0.6215 0.5620 1.0
O O31 4 0.4788 0.1259 0.6502 1.0
]
|
[0.382,0.269,0.215,0.345,0.276,0.172,0.572,0.616,0.299,0.432,0.182,0.166,0.441,0.634,0.51,0.767,0.746,0.618,0.665,0.238,1.0,0.516,0.405,0.399,0.288,0.282,0.275,0.259,0.203,0.19,0.185,0.158,0.154,0.152,0.143,0.139,0.125,0.12,0.119,0.105]
|
COD
|
2217769
|
C12H16N2O
|
data_[H64C48N8O4]
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 [12.6020]
_cell_length_b [7.4920]
_cell_length_c [12.8240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C12N2O]
_chemical_formula_sum '[H64 C48 N8 O4]'
_cell_volume [1130.3488]
_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 0.0223 0.7155 0.4839 1.0
H H1 4 0.0288 0.5121 0.3594 1.0
H H2 4 0.0954 0.0290 0.3213 1.0
H H3 4 0.1017 0.0489 0.5606 1.0
H H4 4 0.2230 0.2354 0.8741 1.0
H H5 4 0.2272 0.6204 0.3043 1.0
H H6 4 0.2289 0.5842 0.5487 1.0
H H7 4 0.2613 0.6304 0.7446 1.0
H H8 4 0.2817 0.6299 0.9735 1.0
H H9 4 0.2940 0.0657 0.1319 1.0
H H10 4 0.3332 0.5018 0.3157 1.0
H H11 4 0.3396 0.0820 0.6278 1.0
H H12 4 0.3869 0.6755 0.7579 1.0
H H13 4 0.3932 0.5222 0.9913 1.0
H H14 4 0.4312 0.0275 0.0667 1.0
H H15 4 0.4334 0.5571 0.1912 1.0
C C16 4 0.0241 0.1040 0.1626 1.0
C C17 4 0.0285 0.2261 0.0892 1.0
C C18 4 0.0969 0.1142 0.2691 1.0
C C19 4 0.1029 0.1333 0.6142 1.0
C C20 4 0.1748 0.2447 0.7999 1.0
C C21 4 0.1827 0.1221 0.7265 1.0
C C22 4 0.2595 0.5404 0.2642 1.0
C C23 4 0.2993 0.5566 0.6094 1.0
C C24 4 0.3090 0.6768 0.7059 1.0
C C25 4 0.3581 0.5442 0.1349 1.0
C C26 4 0.3596 0.6132 0.0236 1.0
C C27 4 0.4230 0.7152 0.5289 1.0
N N28 4 0.2757 0.6384 0.1724 1.0
N N29 4 0.3935 0.5681 0.5667 1.0
O O30 4 0.4973 0.2319 0.0106 1.0
]
|
[0.211,0.312,0.277,0.339,0.248,0.526,0.499,0.384,0.399,0.567,0.358,0.788,0.435,0.621,0.447,0.312,0.559,0.434,0.305,0.367,1.0,0.567,0.532,0.181,0.179,0.171,0.133,0.125,0.108,0.09,0.072,0.069,0.069,0.066,0.066,0.062,0.061,0.061,0.061,0.058]
|
COD
|
1544546
|
C17H14ClN3O4
|
data_[H28C34N6Cl2O8]
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 [7.5691]
_cell_length_b [7.7907]
_cell_length_c [14.9040]
_cell_angle_alpha [101.9110]
_cell_angle_beta [91.3110]
_cell_angle_gamma [107.2240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C17N3ClO4]
_chemical_formula_sum '[H28 C34 N6 Cl2 O8]'
_cell_volume [818.0566]
_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 0.0304 0.2466 0.1961 1.0
H H1 2 0.0534 0.5846 0.7834 1.0
H H2 2 0.0605 0.7034 0.9456 1.0
H H3 2 0.0876 0.6327 0.3551 1.0
H H4 2 0.1163 0.0193 0.9410 1.0
H H5 2 0.1342 0.1562 0.3354 1.0
H H6 2 0.1759 0.7847 0.7733 1.0
H H7 2 0.2643 0.7155 0.9145 1.0
H H8 2 0.2686 0.2657 0.4863 1.0
H H9 2 0.2917 0.3185 0.9997 1.0
H H10 2 0.3227 0.0304 0.9132 1.0
H H11 2 0.3923 0.6086 0.1000 1.0
H H12 2 0.4129 0.0887 0.2053 1.0
H H13 2 0.4782 0.6209 0.6964 1.0
C C14 2 0.0825 0.7174 0.8084 1.0
C C15 2 0.0999 0.8852 0.3316 1.0
C C16 2 0.1235 0.7611 0.3818 1.0
C C17 2 0.1524 0.0727 0.3703 1.0
C C18 2 0.1582 0.7637 0.9092 1.0
C C19 2 0.2004 0.8292 0.4715 1.0
C C20 2 0.2206 0.9691 0.9472 1.0
C C21 2 0.2313 0.1370 0.4602 1.0
C C22 2 0.2574 0.0171 0.5134 1.0
C C23 2 0.3366 0.3308 0.0615 1.0
C C24 2 0.3414 0.1755 0.0934 1.0
C C25 2 0.3458 0.0899 0.6070 1.0
C C26 2 0.3980 0.5030 0.1210 1.0
C C27 2 0.4101 0.1946 0.1839 1.0
C C28 2 0.4680 0.2947 0.7281 1.0
C C29 2 0.4680 0.5231 0.2112 1.0
C C30 2 0.4739 0.3666 0.2423 1.0
N N31 2 0.2142 0.6901 0.5230 1.0
N N32 2 0.4026 0.0064 0.6623 1.0
N N33 2 0.4825 0.1412 0.7423 1.0
Cl Cl34 2 0.0029 0.8052 0.2191 1.0
O O35 2 0.1033 0.6555 0.5796 1.0
O O36 2 0.2834 0.0003 0.0424 1.0
O O37 2 0.3318 0.6141 0.5028 1.0
O O38 2 0.3818 0.2736 0.6434 1.0
]
|
[0.296,0.266,0.218,0.609,0.463,0.484,0.549,0.342,0.169,0.432,0.261,0.466,0.276,0.349,0.33,0.674,0.887,0.135,0.389,0.573,1.0,0.392,0.233,0.211,0.147,0.128,0.125,0.11,0.107,0.104,0.096,0.094,0.088,0.081,0.071,0.068,0.066,0.066,0.059,0.057]
|
COD
|
2206849
|
C16H12Cl2CoN8
|
data_[Co1H12C16N8Cl2]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2910]
_cell_length_b [7.4810]
_cell_length_c [9.0070]
_cell_angle_alpha [104.4440]
_cell_angle_beta [96.9710]
_cell_angle_gamma [102.6180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH12C16(N4Cl)2]
_chemical_formula_sum '[Co1 H12 C16 N8 Cl2]'
_cell_volume [456.1496]
_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
[
Co Co0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0480 0.7308 0.2258 1.0
H H2 2 0.0606 0.9403 0.2196 1.0
H H3 2 0.0716 0.3852 0.3645 1.0
H H4 2 0.1461 0.7296 0.8655 1.0
H H5 2 0.2925 0.2675 0.9084 1.0
H H6 2 0.4970 0.3800 0.1440 1.0
C C7 2 0.0159 0.7078 0.8668 1.0
C C8 2 0.0485 0.2565 0.9939 1.0
C C9 2 0.0827 0.8197 0.1655 1.0
C C10 2 0.1168 0.3611 0.2712 1.0
C C11 2 0.2438 0.2905 0.0001 1.0
C C12 2 0.2728 0.1320 0.5840 1.0
C C13 2 0.2799 0.8293 0.5851 1.0
C C14 2 0.3662 0.3585 0.1426 1.0
N N15 2 0.1941 0.9648 0.5977 1.0
N N16 2 0.3064 0.3950 0.2785 1.0
N N17 2 0.3288 0.2860 0.5787 1.0
N N18 2 0.3371 0.6962 0.5769 1.0
Cl Cl19 2 0.3261 0.8549 0.1605 1.0
]
|
[0.273,0.292,0.281,0.401,0.164,0.541,0.299,0.451,0.445,0.354,0.56,0.27,0.4,0.31,0.531,0.355,0.467,0.64,0.462,0.349,1.0,0.858,0.746,0.631,0.524,0.429,0.363,0.34,0.311,0.284,0.26,0.24,0.238,0.232,0.228,0.224,0.218,0.218,0.215,0.213]
|
COD
|
2235649
|
C16H12ClNOS
|
data_[H96C128S8N8Cl8O8]
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 [Pbca]
_cell_length_a [9.0486]
_cell_length_b [9.4105]
_cell_length_c [33.4876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H12C16SNClO]
_chemical_formula_sum '[H96 C128 S8 N8 Cl8 O8]'
_cell_volume [2851.5311]
_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 0.0290 0.1363 0.0115 1.0
H H1 8 0.0367 0.6922 0.7482 1.0
H H2 8 0.0457 0.1547 0.8844 1.0
H H3 8 0.0457 0.5643 0.1010 1.0
H H4 8 0.0524 0.7022 0.6794 1.0
H H5 8 0.0655 0.1466 0.1528 1.0
H H6 8 0.1210 0.1733 0.4408 1.0
H H7 8 0.1789 0.6902 0.9996 1.0
H H8 8 0.1879 0.0612 0.8886 1.0
H H9 8 0.2234 0.1028 0.2609 1.0
H H10 8 0.2335 0.0466 0.4908 1.0
H H11 8 0.2386 0.0899 0.3297 1.0
C C12 8 0.0015 0.0533 0.1044 1.0
C C13 8 0.0021 0.5128 0.0804 1.0
C C14 8 0.0147 0.1404 0.8087 1.0
C C15 8 0.0158 0.0388 0.0603 1.0
C C16 8 0.0233 0.1346 0.7675 1.0
C C17 8 0.0300 0.7053 0.9552 1.0
C C18 8 0.0392 0.1293 0.5750 1.0
C C19 8 0.0719 0.1514 0.1251 1.0
C C20 8 0.0895 0.0641 0.8772 1.0
C C21 8 0.0985 0.0777 0.4443 1.0
C C22 8 0.1027 0.0572 0.8324 1.0
C C23 8 0.1208 0.0436 0.7504 1.0
C C24 8 0.1323 0.6390 0.9795 1.0
C C25 8 0.1654 0.0023 0.4741 1.0
C C26 8 0.2004 0.5329 0.3141 1.0
C C27 8 0.2101 0.5408 0.2730 1.0
S S28 8 0.1768 0.2096 0.6045 1.0
N N29 8 0.0078 0.1526 0.0361 1.0
Cl Cl30 8 0.1311 0.0366 0.6985 1.0
O O31 8 0.0322 0.5806 0.5460 1.0
]
|
[0.209,0.218,0.244,0.417,0.26,0.242,0.226,0.176,0.258,0.211,0.37,0.356,0.347,0.317,0.191,0.27,0.362,0.326,0.481,0.323,1.0,0.909,0.571,0.53,0.373,0.323,0.308,0.305,0.289,0.285,0.273,0.256,0.251,0.249,0.231,0.23,0.223,0.217,0.2,0.195]
|
COD
|
2243692
|
C18H19FN2O2
|
data_[H76C72N8O8F4]
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_12_12_1]
_cell_length_a [7.3286]
_cell_length_b [11.3388]
_cell_length_c [20.3040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C18N2O2F]
_chemical_formula_sum '[H76 C72 N8 O8 F4]'
_cell_volume [1687.2122]
_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 0.0010 0.2890 0.1627 1.0
H H1 4 0.0031 0.7351 0.8389 1.0
H H2 4 0.0229 0.1259 0.7837 1.0
H H3 4 0.0346 0.7068 0.6569 1.0
H H4 4 0.0455 0.0361 0.1588 1.0
H H5 4 0.0612 0.3678 0.2225 1.0
H H6 4 0.0854 0.2918 0.4209 1.0
H H7 4 0.0940 0.6970 0.2409 1.0
H H8 4 0.1063 0.7203 0.9060 1.0
H H9 4 0.1201 0.9868 0.5036 1.0
H H10 4 0.1219 0.0388 0.8814 1.0
H H11 4 0.1255 0.4392 0.9296 1.0
H H12 4 0.1575 0.4237 0.5633 1.0
H H13 4 0.1847 0.4317 0.1199 1.0
H H14 4 0.1954 0.8118 0.2179 1.0
H H15 4 0.1962 0.6758 0.8405 1.0
H H16 4 0.2055 0.7544 0.0419 1.0
H H17 4 0.2082 0.9148 0.7253 1.0
H H18 4 0.2276 0.1542 0.9008 1.0
C C19 4 0.0086 0.4429 0.9119 1.0
C C20 4 0.0183 0.9193 0.6546 1.0
C C21 4 0.0311 0.2194 0.4122 1.0
C C22 4 0.0434 0.8381 0.3016 1.0
C C23 4 0.0457 0.0233 0.3649 1.0
C C24 4 0.0689 0.1762 0.8186 1.0
C C25 4 0.1206 0.7356 0.8598 1.0
C C26 4 0.1255 0.1348 0.3769 1.0
C C27 4 0.1291 0.5041 0.1122 1.0
C C28 4 0.1371 0.9716 0.5482 1.0
C C29 4 0.1429 0.6969 0.0655 1.0
C C30 4 0.1446 0.3887 0.8034 1.0
C C31 4 0.1620 0.7651 0.2561 1.0
C C32 4 0.1623 0.0423 0.1412 1.0
C C33 4 0.1898 0.1054 0.8640 1.0
C C34 4 0.1903 0.9284 0.6806 1.0
C C35 4 0.1935 0.0228 0.0757 1.0
C C36 4 0.2242 0.5907 0.0778 1.0
N N37 4 0.1483 0.9376 0.3287 1.0
N N38 4 0.1727 0.2741 0.7901 1.0
O O39 4 0.2039 0.8482 0.8508 1.0
O O40 4 0.2472 0.4670 0.7832 1.0
F F41 4 0.0480 0.9964 0.0360 1.0
]
|
[0.236,0.194,0.258,0.305,0.279,0.174,0.266,0.216,0.216,0.3,0.241,0.241,0.16,0.227,0.169,0.35,0.354,0.292,0.292,0.199,1.0,0.742,0.636,0.533,0.517,0.441,0.38,0.316,0.315,0.283,0.27,0.267,0.247,0.242,0.23,0.228,0.225,0.224,0.224,0.222]
|
COD
|
2222565
|
C10H10N2
|
data_[H80C80N16]
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 [Fdd2]
_cell_length_a [13.3977]
_cell_length_b [19.3492]
_cell_length_c [6.3089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H5C5N]
_chemical_formula_sum '[H80 C80 N16]'
_cell_volume [1635.4863]
_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 16 0.0129 0.0658 0.9211 1.0
H H1 16 0.0289 0.1653 0.7218 1.0
H H2 16 0.0338 0.2906 0.8147 1.0
H H3 16 0.0381 0.1721 0.1554 1.0
H H4 16 0.0819 0.2110 0.3525 1.0
C C5 16 0.0118 0.0639 0.7738 1.0
C C6 16 0.0198 0.1185 0.4300 1.0
C C7 16 0.0214 0.1227 0.6554 1.0
C C8 16 0.0272 0.1836 0.3015 1.0
C C9 8 0.0000 0.0000 0.4423 1.0
C C10 8 0.0000 0.0000 0.6671 1.0
N N11 16 0.0102 0.0593 0.3267 1.0
]
|
[0.761,0.363,0.363,0.687,0.487,0.18,0.309,0.609,0.877,0.893,0.509,0.639,0.408,0.879,0.716,0.735,0.761,0.992,0.859,0.936,1.0,0.21,0.156,0.139,0.111,0.099,0.051,0.049,0.035,0.032,0.031,0.029,0.027,0.024,0.02,0.019,0.017,0.014,0.013,0.013]
|
COD
|
2231090
|
C14H30F12N2O4P2
|
data_[P8H120C56N8O16F48]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8297]
_cell_length_b [16.4850]
_cell_length_c [12.6846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PH15C7N(OF3)2]
_chemical_formula_sum '[P8 H120 C56 N8 O16 F48]'
_cell_volume [2253.9813]
_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
[
P P0 8 0.0273 0.3443 0.0050 1.0
H H1 8 0.0083 0.1444 0.0107 1.0
H H2 8 0.0661 0.0571 0.0086 1.0
H H3 8 0.0981 0.2170 0.7212 1.0
H H4 8 0.1053 0.1646 0.8253 1.0
H H5 8 0.1126 0.0316 0.2225 1.0
H H6 8 0.1169 0.1711 0.1735 1.0
H H7 8 0.1216 0.1744 0.3426 1.0
H H8 8 0.1536 0.4921 0.8331 1.0
H H9 8 0.1887 0.3750 0.7040 1.0
H H10 8 0.1988 0.1417 0.4455 1.0
H H11 8 0.2123 0.1427 0.0954 1.0
H H12 8 0.2131 0.4591 0.6518 1.0
H H13 8 0.2222 0.3700 0.3336 1.0
H H14 8 0.2286 0.4112 0.2221 1.0
H H15 8 0.2352 0.0079 0.5803 1.0
C C16 8 0.0375 0.0987 0.0545 1.0
C C17 8 0.0696 0.1675 0.7522 1.0
C C18 8 0.1430 0.1254 0.1329 1.0
C C19 8 0.1571 0.1262 0.3773 1.0
C C20 8 0.2381 0.0877 0.7041 1.0
C C21 8 0.2409 0.4939 0.3441 1.0
C C22 8 0.2473 0.0864 0.3099 1.0
N N23 8 0.1831 0.0569 0.2067 1.0
O O24 8 0.0623 0.0676 0.3907 1.0
O O25 8 0.1069 0.0990 0.6949 1.0
F F26 8 0.0231 0.3164 0.1248 1.0
F F27 8 0.0316 0.3706 0.8836 1.0
F F28 8 0.0690 0.4149 0.4800 1.0
F F29 8 0.0866 0.2842 0.5295 1.0
F F30 8 0.1224 0.2729 0.9870 1.0
F F31 8 0.1410 0.4037 0.0382 1.0
]
|
[0.259,0.444,0.35,0.252,0.279,0.218,0.477,0.389,0.156,0.672,0.369,0.337,0.312,0.677,0.518,0.477,0.564,0.625,0.279,0.555,1.0,0.994,0.58,0.557,0.48,0.401,0.374,0.346,0.326,0.32,0.316,0.301,0.295,0.287,0.269,0.267,0.261,0.244,0.241,0.217]
|
COD
|
2105884
|
C6H12Cl2PtS3
|
data_[H48Pt4C24S12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5480]
_cell_length_b [12.1960]
_cell_length_c [12.2340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12PtC6S3Cl2]
_chemical_formula_sum '[H48 Pt4 C24 S12 Cl8]'
_cell_volume [1126.2059]
_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 0.0082 0.9060 0.0753 1.0
H H1 4 0.0327 0.0758 0.9916 1.0
H H2 4 0.0331 0.0573 0.2971 1.0
H H3 4 0.0349 0.8949 0.9494 1.0
H H4 4 0.0836 0.2615 0.9576 1.0
H H5 4 0.0973 0.7155 0.1555 1.0
H H6 4 0.1163 0.4855 0.1496 1.0
H H7 4 0.1234 0.8852 0.5939 1.0
H H8 4 0.1354 0.5512 0.5789 1.0
H H9 4 0.1375 0.3321 0.0587 1.0
H H10 4 0.1562 0.8530 0.4722 1.0
H H11 4 0.2404 0.3575 0.6878 1.0
Pt Pt12 4 0.0582 0.6251 0.8823 1.0
C C13 4 0.0447 0.5509 0.1401 1.0
C C14 4 0.0492 0.4169 0.4950 1.0
C C15 4 0.0769 0.8927 0.5200 1.0
C C16 4 0.0812 0.5390 0.5080 1.0
C C17 4 0.1001 0.3361 0.9829 1.0
C C18 4 0.1655 0.6514 0.1345 1.0
S S19 4 0.0884 0.0371 0.4836 1.0
S S20 4 0.2199 0.6036 0.4046 1.0
S S21 4 0.2348 0.3230 0.5015 1.0
Cl Cl22 4 0.1701 0.0806 0.7385 1.0
Cl Cl23 4 0.2068 0.7285 0.7497 1.0
]
|
[0.442,0.395,0.618,0.618,0.18,0.292,0.764,0.654,0.153,0.588,0.276,0.588,0.361,0.43,0.654,0.705,0.369,0.43,0.349,0.557,1.0,0.937,0.925,0.921,0.913,0.911,0.869,0.832,0.83,0.811,0.801,0.8,0.766,0.749,0.749,0.729,0.713,0.702,0.702,0.695]
|
COD
|
2022547
|
C13H20AgN5S2
|
data_[Ag2H40C26S4N10]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4426]
_cell_length_b [8.5739]
_cell_length_c [11.8497]
_cell_angle_alpha [96.5850]
_cell_angle_beta [99.0230]
_cell_angle_gamma [95.3130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgH20C13S2N5]
_chemical_formula_sum '[Ag2 H40 C26 S4 N10]'
_cell_volume [836.1870]
_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
[
Ag Ag0 2 0.4527 0.6797 0.3930 1.0
H H1 2 0.0002 0.3301 0.1368 1.0
H H2 2 0.0277 0.8771 0.4292 1.0
H H3 2 0.0466 0.3485 0.7098 1.0
H H4 2 0.0548 0.7872 0.2409 1.0
H H5 2 0.0992 0.7257 0.4749 1.0
H H6 2 0.1113 0.5672 0.0948 1.0
H H7 2 0.1117 0.5827 0.7846 1.0
H H8 2 0.1120 0.4489 0.3764 1.0
H H9 2 0.2093 0.0057 0.2819 1.0
H H10 2 0.2120 0.8335 0.1288 1.0
H H11 2 0.2223 0.3776 0.2900 1.0
H H12 2 0.2857 0.5157 0.1375 1.0
H H13 2 0.3202 0.7426 0.0495 1.0
H H14 2 0.3230 0.1961 0.7618 1.0
H H15 2 0.3373 0.1368 0.3623 1.0
H H16 2 0.3575 0.0081 0.8958 1.0
H H17 2 0.4222 0.3316 0.8572 1.0
H H18 2 0.4297 0.0460 0.1909 1.0
H H19 2 0.4483 0.9800 0.6972 1.0
H H20 2 0.4567 0.1442 0.9916 1.0
C C21 2 0.0216 0.6490 0.7835 1.0
C C22 2 0.0617 0.7106 0.2975 1.0
C C23 2 0.0679 0.7987 0.7426 1.0
C C24 2 0.1077 0.8015 0.4186 1.0
C C25 2 0.1307 0.4406 0.2956 1.0
C C26 2 0.2127 0.5974 0.1507 1.0
C C27 2 0.2174 0.1652 0.9584 1.0
C C28 2 0.2913 0.7554 0.1275 1.0
C C29 2 0.3168 0.0231 0.3317 1.0
C C30 2 0.3689 0.1225 0.9240 1.0
C C31 2 0.4068 0.5991 0.7372 1.0
C C32 2 0.4126 0.2176 0.8282 1.0
C C33 2 0.4433 0.9845 0.2568 1.0
S S34 2 0.3089 0.9106 0.4525 1.0
S S35 2 0.3460 0.5070 0.6032 1.0
N N36 2 0.1000 0.9148 0.7099 1.0
N N37 2 0.1001 0.2012 0.9822 1.0
N N38 2 0.1759 0.5992 0.2687 1.0
N N39 2 0.4375 0.8175 0.2120 1.0
N N40 2 0.4433 0.6621 0.8302 1.0
]
|
[0.355,0.21,0.352,0.34,0.267,0.415,0.307,0.315,0.394,0.361,0.382,0.153,0.134,0.517,0.533,0.385,0.119,0.295,0.453,0.493,1.0,0.907,0.873,0.729,0.714,0.676,0.666,0.622,0.604,0.588,0.585,0.506,0.497,0.48,0.473,0.47,0.464,0.464,0.456,0.455]
|
COD
|
2230685
|
C18H19N3O5
|
data_[H38C36N6O10]
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 [5.0338]
_cell_length_b [31.3570]
_cell_length_c [5.5882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H19C18N3O5]
_chemical_formula_sum '[H38 C36 N6 O10]'
_cell_volume [873.7185]
_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 0.0082 0.6035 0.1584 1.0
H H1 2 0.0110 0.6717 0.8410 1.0
H H2 2 0.0135 0.3136 0.3093 1.0
H H3 2 0.0198 0.9620 0.4413 1.0
H H4 2 0.0675 0.8551 0.0386 1.0
H H5 2 0.0690 0.0788 0.3270 1.0
H H6 2 0.1178 0.3911 0.5368 1.0
H H7 2 0.1289 0.5131 0.3075 1.0
H H8 2 0.1376 0.2250 0.9563 1.0
H H9 2 0.2841 0.2830 0.7217 1.0
H H10 2 0.2995 0.6417 0.5785 1.0
H H11 2 0.3207 0.5953 0.2445 1.0
H H12 2 0.3710 0.7299 0.5600 1.0
H H13 2 0.3981 0.0244 0.9243 1.0
H H14 2 0.4010 0.6591 0.1620 1.0
H H15 2 0.4039 0.3719 0.2588 1.0
H H16 2 0.4337 0.8403 0.3322 1.0
H H17 2 0.4455 0.9924 0.1503 1.0
H H18 2 0.4490 0.9229 0.9943 1.0
C C19 2 0.0973 0.4540 0.4467 1.0
C C20 2 0.1053 0.1568 0.4959 1.0
C C21 2 0.1348 0.8073 0.8096 1.0
C C22 2 0.1351 0.6266 0.5001 1.0
C C23 2 0.1744 0.6164 0.2432 1.0
C C24 2 0.1781 0.4120 0.4336 1.0
C C25 2 0.1835 0.8319 0.0161 1.0
C C26 2 0.1860 0.4844 0.2975 1.0
C C27 2 0.2850 0.2298 0.0788 1.0
C C28 2 0.3027 0.7731 0.7753 1.0
C C29 2 0.3170 0.5664 0.7392 1.0
C C30 2 0.3479 0.4007 0.2687 1.0
C C31 2 0.3575 0.4735 0.1330 1.0
C C32 2 0.4006 0.8232 0.1910 1.0
C C33 2 0.4311 0.2892 0.8423 1.0
C C34 2 0.4360 0.4310 0.1191 1.0
C C35 2 0.4669 0.5065 0.9767 1.0
C C36 2 0.4747 0.2640 0.0505 1.0
N N37 2 0.1010 0.5881 0.6392 1.0
N N38 2 0.1183 0.1758 0.2843 1.0
N N39 2 0.3164 0.2061 0.2693 1.0
O O40 2 0.2389 0.6536 0.1153 1.0
O O41 2 0.2442 0.7496 0.5701 1.0
O O42 2 0.2450 0.5327 0.8671 1.0
O O43 2 0.2652 0.1630 0.6800 1.0
O O44 2 0.4507 0.0749 0.2844 1.0
]
|
[0.981,0.2,0.615,0.817,0.285,0.973,0.752,0.816,0.753,0.616,0.181,0.464,0.2,0.4,0.755,0.207,0.619,0.644,0.585,0.361,1.0,0.718,0.537,0.509,0.474,0.459,0.339,0.306,0.29,0.281,0.238,0.215,0.213,0.21,0.164,0.164,0.148,0.132,0.127,0.123]
|
COD
|
2243676
|
C14H8N2OS2
|
data_[H32C56S8N8O4]
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 [15.7680]
_cell_length_b [4.7583]
_cell_length_c [20.9507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C14S2N2O]
_chemical_formula_sum '[H32 C56 S8 N8 O4]'
_cell_volume [1272.7917]
_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 0.1150 0.1002 0.7745 1.0
H H1 4 0.1496 0.7133 0.4674 1.0
H H2 4 0.2200 0.1175 0.3861 1.0
H H3 4 0.3237 0.6448 0.5031 1.0
H H4 4 0.3980 0.1278 0.4548 1.0
H H5 4 0.4020 0.1713 0.2024 1.0
H H6 4 0.4436 0.5411 0.1196 1.0
H H7 4 0.4815 0.0718 0.9220 1.0
C C8 4 0.1053 0.6294 0.6605 1.0
C C9 4 0.1876 0.0960 0.8036 1.0
C C10 4 0.2091 0.6951 0.0086 1.0
C C11 4 0.2381 0.5755 0.2834 1.0
C C12 4 0.2506 0.2366 0.3698 1.0
C C13 4 0.2643 0.0822 0.1721 1.0
C C14 4 0.2903 0.6218 0.7316 1.0
C C15 4 0.3047 0.7349 0.0277 1.0
C C16 4 0.3114 0.0778 0.6080 1.0
C C17 4 0.3318 0.2165 0.1651 1.0
C C18 4 0.3469 0.5858 0.3251 1.0
C C19 4 0.3581 0.2456 0.4115 1.0
C C20 4 0.3715 0.5589 0.0926 1.0
C C21 4 0.4088 0.0792 0.8918 1.0
S S22 4 0.0069 0.2152 0.8598 1.0
S S23 4 0.1260 0.1179 0.1098 1.0
N N24 4 0.2025 0.7326 0.7224 1.0
N N25 4 0.3781 0.7264 0.7913 1.0
O O26 4 0.2089 0.5043 0.0565 1.0
]
|
[0.431,0.197,0.233,0.467,0.681,0.654,0.36,0.556,0.437,0.961,0.649,0.271,0.876,0.78,0.431,0.992,0.719,0.673,0.316,0.913,1.0,0.9,0.873,0.818,0.768,0.661,0.634,0.485,0.473,0.457,0.423,0.423,0.422,0.405,0.39,0.361,0.349,0.338,0.332,0.32]
|
COD
|
2209771
|
C11H9CuN4S
|
data_[Cu4H36C44S4N16]
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
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [17.4320]
_cell_length_b [3.8123]
_cell_length_c [16.7340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CuH9C11SN4]
_chemical_formula_sum '[Cu4 H36 C44 S4 N16]'
_cell_volume [1112.0749]
_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 0.1242 0.4233 0.5000 1.0
H H1 4 0.0007 0.8806 0.1932 1.0
H H2 4 0.0151 0.5899 0.9034 1.0
H H3 4 0.0858 0.1753 0.7909 1.0
H H4 4 0.1110 0.0289 0.1366 1.0
H H5 4 0.1389 0.7957 0.9047 1.0
H H6 4 0.1857 0.0368 0.0231 1.0
H H7 4 0.2031 0.4886 0.2326 1.0
H H8 4 0.2094 0.3080 0.8278 1.0
H H9 4 0.2439 0.5482 0.1032 1.0
C C10 4 0.0173 0.8050 0.0836 1.0
C C11 4 0.0347 0.6800 0.9509 1.0
C C12 4 0.0922 0.9410 0.0885 1.0
C C13 4 0.0997 0.2810 0.6727 1.0
C C14 4 0.1088 0.8040 0.9506 1.0
C C15 4 0.1124 0.9080 0.3506 1.0
C C16 4 0.1211 0.2490 0.7528 1.0
C C17 4 0.1366 0.9430 0.0213 1.0
C C18 4 0.1946 0.3280 0.7746 1.0
C C19 4 0.2215 0.4670 0.6413 1.0
C C20 4 0.2465 0.4370 0.7187 1.0
S S21 4 0.1700 0.8884 0.4301 1.0
N N22 4 0.0109 0.3206 0.5154 1.0
N N23 4 0.0252 0.1930 0.6528 1.0
N N24 4 0.0737 0.9270 0.2955 1.0
N N25 4 0.1504 0.3860 0.6170 1.0
]
|
[0.113,0.272,0.533,0.272,0.533,0.113,0.537,0.537,0.563,0.226,0.226,0.563,0.285,0.464,0.464,0.68,0.68,0.683,0.342,0.342,1.0,0.981,0.962,0.913,0.904,0.884,0.762,0.705,0.671,0.639,0.63,0.615,0.605,0.563,0.538,0.469,0.468,0.468,0.465,0.458]
|
COD
|
2212239
|
C12H12N6S2Zn
|
data_[Zn4H48C48S8N24]
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 [Pnma]
_cell_length_a [10.1740]
_cell_length_b [12.3120]
_cell_length_c [12.7110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnH12C12(SN3)2]
_chemical_formula_sum '[Zn4 H48 C48 S8 N24]'
_cell_volume [1592.2089]
_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 0.1325 0.7500 0.7808 1.0
H H1 8 0.0060 0.1373 0.3875 1.0
H H2 8 0.0315 0.5619 0.9088 1.0
H H3 8 0.1019 0.5857 0.1122 1.0
H H4 8 0.1364 0.0267 0.5008 1.0
H H5 8 0.1908 0.6244 0.2744 1.0
H H6 8 0.2081 0.5701 0.4604 1.0
C C7 8 0.0043 0.0477 0.1571 1.0
C C8 8 0.0272 0.0917 0.3316 1.0
C C9 8 0.0839 0.5410 0.1694 1.0
C C10 8 0.1095 0.0041 0.3509 1.0
C C11 8 0.1370 0.5640 0.2657 1.0
C C12 4 0.2069 0.2500 0.0740 1.0
C C13 4 0.2235 0.2500 0.4932 1.0
S S14 4 0.1318 0.2500 0.5969 1.0
S S15 4 0.1354 0.2500 0.9599 1.0
N N16 8 0.0234 0.6142 0.7634 1.0
N N17 8 0.1572 0.5155 0.4495 1.0
N N18 4 0.2142 0.7500 0.9180 1.0
N N19 4 0.2441 0.7500 0.6559 1.0
]
|
[0.322,0.264,0.49,0.261,0.514,0.252,0.524,0.667,0.111,0.246,0.48,0.378,0.392,0.484,0.467,0.32,0.249,0.348,0.471,0.337,1.0,0.721,0.579,0.473,0.396,0.334,0.322,0.291,0.283,0.283,0.255,0.241,0.231,0.229,0.227,0.219,0.21,0.2,0.184,0.182]
|
COD
|
2209370
|
C20H16Cl4FN3O2S
|
data_[H64C80S4N12Cl16O8F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.7862]
_cell_length_b [11.0663]
_cell_length_c [19.5678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.4220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C20SN3Cl4O2F]
_chemical_formula_sum '[H64 C80 S4 N12 Cl16 O8 F4]'
_cell_volume [2238.5559]
_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 0.0001 0.1198 0.8622 1.0
H H1 4 0.0104 0.0887 0.5811 1.0
H H2 4 0.0199 0.0171 0.6967 1.0
H H3 4 0.0475 0.7310 0.2350 1.0
H H4 4 0.0673 0.2114 0.6315 1.0
H H5 4 0.0676 0.6588 0.3541 1.0
H H6 4 0.1049 0.6454 0.7836 1.0
H H7 4 0.1175 0.0340 0.0068 1.0
H H8 4 0.1575 0.0580 0.7393 1.0
H H9 4 0.2016 0.7090 0.3947 1.0
H H10 4 0.2323 0.1446 0.3234 1.0
H H11 4 0.2676 0.0607 0.4498 1.0
H H12 4 0.3319 0.5192 0.5916 1.0
H H13 4 0.4038 0.6436 0.8185 1.0
H H14 4 0.4338 0.0181 0.0344 1.0
H H15 4 0.4406 0.7276 0.9447 1.0
C C16 4 0.0144 0.1449 0.6196 1.0
C C17 4 0.0532 0.7117 0.7737 1.0
C C18 4 0.0723 0.0846 0.7095 1.0
C C19 4 0.0881 0.0984 0.8962 1.0
C C20 4 0.1146 0.7298 0.3647 1.0
C C21 4 0.1449 0.1186 0.8591 1.0
C C22 4 0.1586 0.0475 0.9832 1.0
C C23 4 0.2122 0.6384 0.0774 1.0
C C24 4 0.2183 0.6630 0.0108 1.0
C C25 4 0.2715 0.0677 0.3473 1.0
C C26 4 0.2755 0.0901 0.9144 1.0
C C27 4 0.2853 0.0168 0.0334 1.0
C C28 4 0.2945 0.0183 0.4226 1.0
C C29 4 0.3008 0.5596 0.1554 1.0
C C30 4 0.3071 0.0584 0.6513 1.0
C C31 4 0.3126 0.0046 0.3102 1.0
C C32 4 0.3454 0.0391 0.9995 1.0
C C33 4 0.3516 0.5928 0.9558 1.0
C C34 4 0.3749 0.6028 0.8449 1.0
C C35 4 0.3960 0.6530 0.9193 1.0
S S36 4 0.3753 0.6589 0.0489 1.0
N N37 4 0.0773 0.1681 0.7706 1.0
N N38 4 0.1153 0.6877 0.9240 1.0
N N39 4 0.1202 0.6974 0.0773 1.0
Cl Cl40 4 0.2053 0.1361 0.5520 1.0
Cl Cl41 4 0.2784 0.0620 0.2137 1.0
Cl Cl42 4 0.4079 0.6268 0.2628 1.0
Cl Cl43 4 0.4186 0.1466 0.7459 1.0
O O44 4 0.0607 0.7132 0.5282 1.0
O O45 4 0.1066 0.6604 0.1304 1.0
F F46 4 0.3377 0.1146 0.8839 1.0
]
|
[0.287,0.552,0.705,0.936,0.494,0.942,0.836,0.178,0.596,0.436,0.524,0.951,0.223,0.69,0.689,0.396,0.516,0.237,0.205,0.773,1.0,0.689,0.648,0.633,0.629,0.611,0.5,0.448,0.337,0.304,0.269,0.228,0.208,0.201,0.198,0.196,0.187,0.182,0.181,0.174]
|
COD
|
2019804
|
C8H11Cl2LiO6
|
data_[Li4H44C32Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [7.8705]
_cell_length_b [4.9984]
_cell_length_c [31.8765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiH11C8(ClO3)2]
_chemical_formula_sum '[Li4 H44 C32 Cl8 O24]'
_cell_volume [1217.0251]
_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
[
Li Li0 4 0.0220 0.6484 0.7781 1.0
H H1 4 0.0527 0.0975 0.4404 1.0
H H2 4 0.1492 0.2210 0.1722 1.0
H H3 4 0.1539 0.1582 0.8889 1.0
H H4 4 0.1590 0.7330 0.1570 1.0
H H5 4 0.2535 0.1150 0.6995 1.0
H H6 4 0.2611 0.6410 0.6351 1.0
H H7 4 0.2903 0.5881 0.3560 1.0
H H8 4 0.4234 0.5380 0.7824 1.0
H H9 4 0.4252 0.5842 0.3257 1.0
H H10 4 0.4897 0.7130 0.7567 1.0
H H11 4 0.5000 0.1661 0.0327 1.0
C C12 4 0.1643 0.0595 0.4353 1.0
C C13 4 0.2132 0.1652 0.8036 1.0
C C14 4 0.2249 0.2046 0.4047 1.0
C C15 4 0.2668 0.6391 0.9581 1.0
C C16 4 0.3503 0.0299 0.8392 1.0
C C17 4 0.3872 0.1520 0.3971 1.0
C C18 4 0.4295 0.6965 0.9513 1.0
C C19 4 0.4885 0.5509 0.9207 1.0
Cl Cl20 4 0.1905 0.6752 0.4960 1.0
Cl Cl21 4 0.3099 0.1291 0.5891 1.0
O O22 4 0.1054 0.0124 0.7795 1.0
O O23 4 0.1464 0.1305 0.6857 1.0
O O24 4 0.1750 0.6141 0.6462 1.0
O O25 4 0.2182 0.0867 0.2997 1.0
O O26 4 0.4592 0.2132 0.8681 1.0
O O27 4 0.4931 0.0636 0.7301 1.0
]
|
[0.299,0.256,0.445,0.324,0.621,0.42,0.283,0.478,0.404,0.732,0.613,0.321,0.324,0.348,0.722,0.407,0.32,0.846,0.228,0.687,1.0,0.849,0.809,0.586,0.563,0.556,0.548,0.479,0.383,0.356,0.344,0.336,0.335,0.332,0.32,0.306,0.305,0.29,0.288,0.287]
|
COD
|
2217932
|
C20H22N4O2S2
|
data_[H44C40S4N8O4]
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 [6.0405]
_cell_length_b [23.3580]
_cell_length_c [7.2877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C10SN2O]
_chemical_formula_sum '[H44 C40 S4 N8 O4]'
_cell_volume [997.6291]
_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 0.0004 0.0147 0.6902 1.0
H H1 4 0.0319 0.6062 0.1419 1.0
H H2 4 0.0412 0.6056 0.7253 1.0
H H3 4 0.0558 0.2026 0.3720 1.0
H H4 4 0.1054 0.0491 0.0949 1.0
H H5 4 0.2388 0.5004 0.5245 1.0
H H6 4 0.2649 0.5069 0.8518 1.0
H H7 4 0.3171 0.1425 0.1316 1.0
H H8 4 0.3997 0.2387 0.1462 1.0
H H9 4 0.4007 0.5761 0.2606 1.0
H H10 4 0.4996 0.1826 0.7342 1.0
C C11 4 0.0943 0.6909 0.1759 1.0
C C12 4 0.1070 0.0082 0.0737 1.0
C C13 4 0.1331 0.5223 0.7617 1.0
C C14 4 0.1469 0.6330 0.1846 1.0
C C15 4 0.1918 0.7073 0.7254 1.0
C C16 4 0.2620 0.7312 0.2374 1.0
C C17 4 0.3613 0.6085 0.7655 1.0
C C18 4 0.3659 0.6150 0.2555 1.0
C C19 4 0.4663 0.1546 0.1811 1.0
C C20 4 0.4843 0.7123 0.3104 1.0
S S21 4 0.3908 0.0735 0.6951 1.0
N N22 4 0.1607 0.5843 0.7470 1.0
N N23 4 0.3667 0.6681 0.7536 1.0
O O24 4 0.0080 0.1925 0.8060 1.0
]
|
[0.084,0.208,0.243,0.188,0.255,0.576,0.619,0.336,0.168,0.644,0.559,0.982,0.283,0.48,0.908,0.308,0.401,0.698,0.581,0.917,1.0,0.425,0.159,0.153,0.136,0.109,0.088,0.071,0.07,0.07,0.064,0.063,0.062,0.059,0.045,0.044,0.039,0.038,0.038,0.038]
|
COD
|
2235531
|
C5H5LiN2O3
|
data_[Li4H20C20N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Pca2_1]
_cell_length_a [24.4330]
_cell_length_b [4.7861]
_cell_length_c [5.6385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiH5C5N2O3]
_chemical_formula_sum '[Li4 H20 C20 N8 O12]'
_cell_volume [659.3593]
_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
[
Li Li0 4 0.2261 0.9324 0.5354 1.0
H H1 4 0.0265 0.5346 0.5167 1.0
H H2 4 0.0625 0.0848 0.0383 1.0
H H3 4 0.1108 0.5851 0.6825 1.0
H H4 4 0.1986 0.5990 0.9010 1.0
H H5 4 0.2470 0.5380 0.7960 1.0
C C6 4 0.0509 0.6601 0.4486 1.0
C C7 4 0.0719 0.9788 0.1705 1.0
C C8 4 0.1020 0.6901 0.5492 1.0
C C9 4 0.1236 0.0110 0.2680 1.0
C C10 4 0.1650 0.2093 0.1658 1.0
N N11 4 0.0351 0.8025 0.2586 1.0
N N12 4 0.1391 0.8665 0.4601 1.0
O O13 4 0.1485 0.3781 0.0168 1.0
O O14 4 0.2137 0.1874 0.2415 1.0
O O15 4 0.2290 0.6809 0.8254 1.0
]
|
[0.419,0.671,0.896,0.274,0.457,0.892,0.916,0.669,0.192,0.419,0.283,0.991,0.352,0.417,0.161,0.174,0.92,0.891,0.987,0.754,1.0,0.898,0.635,0.572,0.497,0.363,0.341,0.31,0.289,0.267,0.238,0.217,0.209,0.202,0.2,0.177,0.147,0.145,0.128,0.125]
|
COD
|
2015702
|
C13H15NO7
|
data_[H60C52N4O28]
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 [7.2546]
_cell_length_b [9.4922]
_cell_length_c [19.4571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H15C13NO7]
_chemical_formula_sum '[H60 C52 N4 O28]'
_cell_volume [1339.8570]
_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 0.0104 0.4599 0.0558 1.0
H H1 4 0.0116 0.4915 0.9256 1.0
H H2 4 0.0131 0.3101 0.1488 1.0
H H3 4 0.0200 0.3899 0.8171 1.0
H H4 4 0.0260 0.0140 0.9007 1.0
H H5 4 0.0277 0.1433 0.8072 1.0
H H6 4 0.0310 0.0646 0.1330 1.0
H H7 4 0.0369 0.9689 0.0237 1.0
H H8 4 0.0760 0.7130 0.0479 1.0
H H9 4 0.1520 0.0100 0.2647 1.0
H H10 4 0.1985 0.2610 0.2510 1.0
H H11 4 0.2040 0.3590 0.3582 1.0
H H12 4 0.2280 0.2140 0.4473 1.0
H H13 4 0.2430 0.2980 0.5540 1.0
H H14 4 0.2490 0.8200 0.1950 1.0
C C15 4 0.0157 0.3610 0.0486 1.0
C C16 4 0.0171 0.3920 0.9212 1.0
C C17 4 0.0179 0.2725 0.1036 1.0
C C18 4 0.0210 0.3069 0.9809 1.0
C C19 4 0.0210 0.3324 0.8571 1.0
C C20 4 0.0265 0.1859 0.8514 1.0
C C21 4 0.0274 0.1249 0.0940 1.0
C C22 4 0.0274 0.1588 0.9725 1.0
C C23 4 0.0315 0.0681 0.0298 1.0
C C24 4 0.0477 0.7489 0.8521 1.0
C C25 4 0.0485 0.6915 0.2099 1.0
C C26 4 0.1622 0.1991 0.2885 1.0
C C27 4 0.2403 0.2606 0.3547 1.0
N N28 4 0.0299 0.1057 0.9070 1.0
O O29 4 0.0304 0.1704 0.6909 1.0
O O30 4 0.0312 0.3305 0.6070 1.0
O O31 4 0.1248 0.8142 0.1977 1.0
O O32 4 0.1286 0.5818 0.2208 1.0
O O33 4 0.1680 0.1864 0.4117 1.0
O O34 4 0.1749 0.7136 0.0256 1.0
O O35 4 0.2380 0.0644 0.2769 1.0
]
|
[0.272,0.208,0.296,0.296,0.416,0.184,0.559,0.317,0.288,0.275,0.375,0.291,0.341,0.43,0.43,0.439,0.439,0.873,0.373,0.507,1.0,0.92,0.468,0.465,0.435,0.367,0.313,0.28,0.272,0.266,0.219,0.172,0.153,0.151,0.148,0.146,0.145,0.143,0.14,0.138]
|
COD
|
2221217
|
CuNpSe2
|
data_[Np4Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6796]
_cell_length_b [7.4384]
_cell_length_c [7.1066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NpCuSe2]
_chemical_formula_sum '[Np4 Cu4 Se8]'
_cell_volume [350.3449]
_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
[
Np Np0 4 0.3068 0.0482 0.1976 1.0
Cu Cu1 4 0.0700 0.6615 0.0495 1.0
Se Se2 4 0.0998 0.1089 0.7808 1.0
Se Se3 4 0.4183 0.7241 0.9997 1.0
]
|
[0.342,0.403,0.389,0.717,0.63,0.427,0.47,0.824,0.777,0.79,0.871,0.345,0.847,0.509,0.728,0.544,0.847,0.439,0.71,0.835,1.0,0.854,0.851,0.747,0.737,0.732,0.696,0.66,0.627,0.618,0.587,0.578,0.563,0.546,0.537,0.526,0.525,0.517,0.51,0.51]
|
COD
|
2229882
|
C13H19NO3S
|
data_[H152C104S8N8O24]
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 [Aea2]
_cell_length_a [17.2644]
_cell_length_b [20.4707]
_cell_length_c [7.9139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [H19C13SNO3]
_chemical_formula_sum '[H152 C104 S8 N8 O24]'
_cell_volume [2796.8858]
_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 0.0057 0.1578 0.5539 1.0
H H1 8 0.0105 0.2478 0.2100 1.0
H H2 8 0.0302 0.4428 0.1532 1.0
H H3 8 0.0328 0.1363 0.0304 1.0
H H4 8 0.0497 0.2869 0.3577 1.0
H H5 8 0.0553 0.0406 0.8839 1.0
H H6 8 0.0634 0.4122 0.3196 1.0
H H7 8 0.0688 0.4895 0.8050 1.0
H H8 8 0.0737 0.3786 0.7659 1.0
H H9 8 0.0778 0.2361 0.9316 1.0
H H10 8 0.0817 0.3381 0.1073 1.0
H H11 8 0.0962 0.0793 0.7376 1.0
H H12 8 0.1081 0.2028 0.7656 1.0
H H13 8 0.1894 0.1299 0.9630 1.0
H H14 8 0.2126 0.2342 0.5019 1.0
H H15 8 0.2201 0.2975 0.3916 1.0
H H16 8 0.2257 0.2874 0.0483 1.0
H H17 8 0.2328 0.3989 0.9946 1.0
H H18 8 0.2362 0.0098 0.5386 1.0
C C19 8 0.0103 0.2890 0.2705 1.0
C C20 8 0.0226 0.4084 0.2358 1.0
C C21 8 0.0294 0.3437 0.1495 1.0
C C22 8 0.0557 0.0816 0.8223 1.0
C C23 8 0.0682 0.2010 0.8518 1.0
C C24 8 0.0725 0.1366 0.9419 1.0
C C25 8 0.1090 0.4715 0.7421 1.0
C C26 8 0.1116 0.4053 0.7187 1.0
C C27 8 0.1650 0.0123 0.1741 1.0
C C28 8 0.1707 0.3783 0.6247 1.0
C C29 8 0.2233 0.2802 0.5041 1.0
C C30 8 0.2248 0.4836 0.5830 1.0
C C31 8 0.2272 0.4173 0.5575 1.0
S S32 8 0.1618 0.0969 0.2016 1.0
N N33 8 0.1487 0.1312 0.0241 1.0
O O34 8 0.0966 0.1108 0.3056 1.0
O O35 8 0.1681 0.3121 0.6087 1.0
O O36 8 0.2382 0.1161 0.2537 1.0
]
|
[0.872,0.872,0.665,0.295,0.295,0.224,0.224,0.528,0.528,0.609,0.609,0.593,0.593,0.598,0.598,0.199,0.597,0.823,0.367,0.367,1.0,0.988,0.963,0.708,0.663,0.587,0.586,0.576,0.556,0.5,0.496,0.49,0.488,0.35,0.345,0.342,0.339,0.334,0.333,0.317]
|
COD
|
2201922
|
C12H7IN2O4S4
|
data_[H28C48S16I4N8O16]
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
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 [18.9260]
_cell_length_b [7.0960]
_cell_length_c [12.4500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C12S4I(NO2)2]
_chemical_formula_sum '[H28 C48 S16 I4 N8 O16]'
_cell_volume [1607.8118]
_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 0.7334 0.9784 1.0
H H1 4 0.0249 0.1830 0.7127 1.0
H H2 4 0.1570 0.0804 0.7948 1.0
H H3 4 0.2643 0.0544 0.7367 1.0
H H4 4 0.2793 0.2082 0.1085 1.0
H H5 4 0.3871 0.1870 0.0513 1.0
H H6 4 0.4275 0.6733 0.0276 1.0
C C7 4 0.0243 0.6729 0.8320 1.0
C C8 4 0.0415 0.7025 0.9424 1.0
C C9 4 0.1647 0.6410 0.8988 1.0
C C10 4 0.2037 0.1023 0.8455 1.0
C C11 4 0.2103 0.1508 0.9573 1.0
C C12 4 0.2376 0.6336 0.9064 1.0
C C13 4 0.2667 0.0872 0.8114 1.0
C C14 4 0.2769 0.1794 0.0333 1.0
C C15 4 0.3341 0.1212 0.8888 1.0
C C16 4 0.3405 0.1662 0.0001 1.0
C C17 4 0.3650 0.6279 0.8707 1.0
C C18 4 0.3789 0.6575 0.9815 1.0
S S19 4 0.0949 0.6154 0.7735 1.0
S S20 4 0.1338 0.6821 0.0176 1.0
S S21 4 0.2741 0.6001 0.7918 1.0
S S22 4 0.3038 0.6651 0.0358 1.0
I I23 4 0.4479 0.6096 0.7900 1.0
N N24 4 0.1423 0.1722 0.9931 1.0
N N25 4 0.4009 0.1172 0.8505 1.0
O O26 4 0.0838 0.1578 0.9217 1.0
O O27 4 0.1497 0.2062 0.0923 1.0
O O28 4 0.3927 0.0981 0.7499 1.0
O O29 4 0.4605 0.1326 0.9196 1.0
]
|
[0.233,0.187,0.176,0.94,0.299,0.931,0.818,0.788,0.217,0.898,0.74,0.912,0.258,0.986,0.818,0.77,0.221,0.305,0.935,0.884,1.0,0.973,0.667,0.646,0.314,0.307,0.302,0.296,0.291,0.275,0.257,0.248,0.246,0.23,0.224,0.22,0.206,0.196,0.183,0.18]
|
COD
|
2214820
|
C8H12N2O4S2
|
data_[H96C64S16N16O32]
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 [8.0520]
_cell_length_b [19.1935]
_cell_length_c [14.4793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6C4SNO2]
_chemical_formula_sum '[H96 C64 S16 N16 O32]'
_cell_volume [2237.7188]
_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 0.0053 0.0630 0.0466 1.0
H H1 8 0.0308 0.0363 0.3683 1.0
H H2 8 0.0560 0.0760 0.6791 1.0
H H3 8 0.0821 0.2140 0.8443 1.0
H H4 8 0.1028 0.1326 0.0299 1.0
H H5 8 0.1130 0.5829 0.8178 1.0
H H6 8 0.1580 0.2050 0.1541 1.0
H H7 8 0.1999 0.0632 0.0484 1.0
H H8 8 0.2057 0.2109 0.7607 1.0
H H9 8 0.2130 0.7059 0.5078 1.0
H H10 8 0.2170 0.6344 0.5402 1.0
H H11 8 0.2323 0.7366 0.8575 1.0
C C12 8 0.0565 0.0704 0.3250 1.0
C C13 8 0.0647 0.0536 0.2321 1.0
C C14 8 0.0866 0.1383 0.3533 1.0
C C15 8 0.0990 0.1042 0.1657 1.0
C C16 8 0.1020 0.0894 0.0633 1.0
C C17 8 0.1304 0.1900 0.2899 1.0
C C18 8 0.1325 0.1709 0.1974 1.0
C C19 8 0.1756 0.2361 0.8154 1.0
S S20 8 0.0313 0.5342 0.6978 1.0
S S21 8 0.0609 0.1554 0.4731 1.0
N N22 8 0.0270 0.5821 0.7877 1.0
N N23 8 0.2358 0.1694 0.5198 1.0
O O24 8 0.0024 0.5935 0.9856 1.0
O O25 8 0.0335 0.7181 0.0197 1.0
O O26 8 0.1279 0.0394 0.8455 1.0
O O27 8 0.1739 0.5549 0.6449 1.0
]
|
[0.778,0.145,0.19,0.5,0.321,0.416,0.334,0.573,0.52,0.3,0.17,0.661,0.447,0.72,0.526,0.577,0.541,0.244,0.511,0.967,1.0,0.552,0.353,0.35,0.294,0.274,0.273,0.245,0.242,0.24,0.229,0.208,0.184,0.179,0.167,0.153,0.146,0.129,0.125,0.124]
|
COD
|
2020052
|
C6H18ClCoN6O4
|
data_[Co8H144C48N48Cl8O32]
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 [Pbca]
_cell_length_a [12.0288]
_cell_length_b [16.7032]
_cell_length_c [12.0743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CoH18C6N6ClO4]
_chemical_formula_sum '[Co8 H144 C48 N48 Cl8 O32]'
_cell_volume [2425.9617]
_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 0.2449 0.6357 0.8673 1.0
H H1 8 0.0062 0.6719 0.4875 1.0
H H2 8 0.0230 0.1630 0.4943 1.0
H H3 8 0.0271 0.5739 0.0105 1.0
H H4 8 0.0366 0.0811 0.0219 1.0
H H5 8 0.0541 0.5976 0.8361 1.0
H H6 8 0.0575 0.6853 0.8485 1.0
H H7 8 0.0632 0.0954 0.8461 1.0
H H8 8 0.0661 0.1834 0.8498 1.0
H H9 8 0.1225 0.6436 0.1469 1.0
H H10 8 0.1341 0.5217 0.4640 1.0
H H11 8 0.1428 0.1500 0.1501 1.0
H H12 8 0.1433 0.7187 0.0663 1.0
H H13 8 0.1650 0.2225 0.0655 1.0
H H14 8 0.1685 0.5172 0.0803 1.0
H H15 8 0.1783 0.5008 0.8387 1.0
H H16 8 0.2053 0.0039 0.8012 1.0
H H17 8 0.2060 0.0258 0.1228 1.0
H H18 8 0.2475 0.5721 0.4695 1.0
C C19 8 0.0449 0.6305 0.9939 1.0
C C20 8 0.0584 0.1361 0.0008 1.0
C C21 8 0.1375 0.6596 0.0694 1.0
C C22 8 0.1557 0.1638 0.0714 1.0
C C23 8 0.2162 0.5175 0.4625 1.0
C C24 8 0.2443 0.5341 0.0585 1.0
N N25 8 0.0830 0.6383 0.8771 1.0
N N26 8 0.0929 0.1382 0.8821 1.0
N N27 8 0.2429 0.6219 0.0291 1.0
N N28 8 0.2449 0.7463 0.3656 1.0
N N29 8 0.2459 0.6447 0.7092 1.0
N N30 8 0.2474 0.5189 0.8562 1.0
Cl Cl31 8 0.0003 0.0203 0.2480 1.0
O O32 8 0.1564 0.7084 0.3589 1.0
O O33 8 0.1574 0.6515 0.6578 1.0
O O34 8 0.1645 0.1436 0.6588 1.0
O O35 8 0.1660 0.2086 0.3619 1.0
]
|
[0.502,0.509,0.35,0.118,0.685,0.447,0.504,0.236,0.825,0.33,0.34,0.329,0.682,0.173,0.369,0.183,0.694,0.747,0.481,0.192,1.0,0.894,0.883,0.856,0.831,0.736,0.69,0.552,0.535,0.48,0.471,0.469,0.467,0.423,0.422,0.418,0.408,0.39,0.373,0.371]
|
COD
|
2208203
|
C18H9Cl2F3N4O
|
data_[H18C36N8Cl4O2F6]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4482]
_cell_length_b [9.3760]
_cell_length_c [13.1365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H9C18N4Cl2OF3]
_chemical_formula_sum '[H18 C36 N8 Cl4 O2 F6]'
_cell_volume [906.5305]
_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 0.0251 0.3732 0.3219 1.0
H H1 2 0.0376 0.5654 0.8891 1.0
H H2 2 0.1330 0.5686 0.5541 1.0
H H3 2 0.1482 0.7581 0.8137 1.0
H H4 2 0.2562 0.0096 0.9477 1.0
H H5 2 0.3058 0.2894 0.3864 1.0
H H6 2 0.3276 0.4901 0.2107 1.0
H H7 2 0.3700 0.9240 0.1830 1.0
H H8 2 0.4511 0.6180 0.6099 1.0
C C9 2 0.0064 0.3703 0.5623 1.0
C C10 2 0.0323 0.7247 0.7888 1.0
C C11 2 0.0331 0.1095 0.1665 1.0
C C12 2 0.0706 0.2930 0.2929 1.0
C C13 2 0.1366 0.4773 0.5820 1.0
C C14 2 0.1651 0.8769 0.5055 1.0
C C15 2 0.2054 0.0568 0.2035 1.0
C C16 2 0.2255 0.1361 0.8235 1.0
C C17 2 0.2377 0.2431 0.3309 1.0
C C18 2 0.2715 0.4177 0.6519 1.0
C C19 2 0.3053 0.1799 0.7387 1.0
C C20 2 0.3101 0.1236 0.2884 1.0
C C21 2 0.3110 0.0396 0.8923 1.0
C C22 2 0.4295 0.3830 0.0428 1.0
C C23 2 0.4407 0.5266 0.2025 1.0
C C24 2 0.4711 0.1219 0.7268 1.0
C C25 2 0.4788 0.9867 0.8794 1.0
C C26 2 0.4868 0.0714 0.3328 1.0
N N27 2 0.0534 0.2493 0.6125 1.0
N N28 2 0.2163 0.2811 0.6683 1.0
N N29 2 0.2993 0.8791 0.5598 1.0
N N30 2 0.4377 0.4632 0.7035 1.0
Cl Cl31 2 0.0208 0.2092 0.8439 1.0
Cl Cl32 2 0.4270 0.6693 0.3779 1.0
O O33 2 0.2675 0.9444 0.1548 1.0
F F34 2 0.2745 0.3386 0.0633 1.0
F F35 2 0.3915 0.4355 0.9513 1.0
F F36 2 0.4767 0.7733 0.9667 1.0
]
|
[0.268,0.268,0.246,0.26,0.26,0.282,0.282,0.255,0.255,0.304,0.304,0.282,0.267,0.242,0.242,0.267,0.547,0.547,0.354,0.354,1.0,0.995,0.965,0.682,0.673,0.536,0.529,0.524,0.511,0.447,0.446,0.433,0.391,0.389,0.388,0.388,0.383,0.379,0.376,0.371]
|
COD
|
2204248
|
C9H17NO3
|
data_[H68C36N4O12]
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 [7.1880]
_cell_length_b [17.3630]
_cell_length_c [8.2970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C9NO3]
_chemical_formula_sum '[H68 C36 N4 O12]'
_cell_volume [1033.8262]
_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 0.0007 0.6199 0.4684 1.0
H H1 4 0.0452 0.1623 0.7528 1.0
H H2 4 0.0476 0.6144 0.0668 1.0
H H3 4 0.0971 0.6969 0.0050 1.0
H H4 4 0.1119 0.1721 0.4871 1.0
H H5 4 0.1520 0.0484 0.7850 1.0
H H6 4 0.1657 0.5890 0.3710 1.0
H H7 4 0.1874 0.6665 0.4671 1.0
H H8 4 0.2257 0.5251 0.9535 1.0
H H9 4 0.3052 0.0675 0.2951 1.0
H H10 4 0.3274 0.2350 0.3128 1.0
H H11 4 0.4188 0.5653 0.9298 1.0
H H12 4 0.4336 0.1542 0.6889 1.0
H H13 4 0.4599 0.2135 0.1761 1.0
H H14 4 0.4659 0.7109 0.1426 1.0
H H15 4 0.4930 0.0247 0.2629 1.0
H H16 4 0.4998 0.6557 0.6271 1.0
C C17 4 0.0112 0.6547 0.9921 1.0
C C18 4 0.0125 0.6241 0.8213 1.0
C C19 4 0.1338 0.6159 0.4667 1.0
C C20 4 0.2092 0.6068 0.7703 1.0
C C21 4 0.2812 0.5039 0.5994 1.0
C C22 4 0.3078 0.5444 0.8739 1.0
C C23 4 0.3587 0.0190 0.2625 1.0
C C24 4 0.4531 0.2374 0.2799 1.0
C C25 4 0.4881 0.6810 0.7303 1.0
N N26 4 0.2056 0.5738 0.6082 1.0
O O27 4 0.0972 0.0563 0.6849 1.0
O O28 4 0.2865 0.0348 0.9763 1.0
O O29 4 0.2984 0.6795 0.7732 1.0
]
|
[0.245,0.3,0.514,0.377,0.195,0.238,0.178,0.113,0.208,0.305,0.187,0.178,0.432,0.672,0.545,0.444,0.185,0.298,0.517,0.361,1.0,0.816,0.557,0.509,0.459,0.388,0.243,0.236,0.228,0.223,0.207,0.207,0.205,0.196,0.194,0.191,0.183,0.17,0.16,0.159]
|
COD
|
2206763
|
C22H16ClN7O
|
data_[H64C88N28Cl4O4]
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 [14.9810]
_cell_length_b [7.6973]
_cell_length_c [23.0120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.6167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C22N7ClO]
_chemical_formula_sum '[H64 C88 N28 Cl4 O4]'
_cell_volume [2014.2919]
_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 0.0600 0.6882 0.5383 1.0
H H1 4 0.0754 0.0532 0.8930 1.0
H H2 4 0.0835 0.5482 0.9191 1.0
H H3 4 0.0854 0.5257 0.7436 1.0
H H4 4 0.0986 0.0992 0.6992 1.0
H H5 4 0.1744 0.6612 0.8590 1.0
H H6 4 0.1746 0.2401 0.8740 1.0
H H7 4 0.1760 0.6553 0.4878 1.0
H H8 4 0.1984 0.0867 0.2167 1.0
H H9 4 0.2416 0.7371 0.6577 1.0
H H10 4 0.3756 0.6751 0.9491 1.0
H H11 4 0.3765 0.2293 0.9556 1.0
H H12 4 0.3950 0.1744 0.2661 1.0
H H13 4 0.4790 0.6910 0.6218 1.0
H H14 4 0.4792 0.0199 0.0501 1.0
H H15 4 0.4897 0.5664 0.9232 1.0
C C16 4 0.0180 0.0134 0.4041 1.0
C C17 4 0.0289 0.1347 0.4522 1.0
C C18 4 0.0679 0.7288 0.0707 1.0
C C19 4 0.0908 0.0163 0.6667 1.0
C C20 4 0.1568 0.0456 0.9242 1.0
C C21 4 0.1668 0.5346 0.7795 1.0
C C22 4 0.1763 0.6995 0.1419 1.0
C C23 4 0.1870 0.5753 0.1894 1.0
C C24 4 0.2157 0.1588 0.9134 1.0
C C25 4 0.2168 0.5794 0.4809 1.0
C C26 4 0.2199 0.6141 0.8486 1.0
C C27 4 0.2344 0.0324 0.2634 1.0
C C28 4 0.2448 0.0782 0.5638 1.0
C C29 4 0.3244 0.1735 0.6291 1.0
C C30 4 0.3358 0.1501 0.9613 1.0
C C31 4 0.3375 0.5911 0.5274 1.0
C C32 4 0.3398 0.6238 0.9019 1.0
C C33 4 0.3552 0.0183 0.3166 1.0
C C34 4 0.3720 0.6289 0.0939 1.0
C C35 4 0.3977 0.0253 0.0182 1.0
C C36 4 0.4082 0.5587 0.8866 1.0
C C37 4 0.4452 0.1207 0.6834 1.0
N N38 4 0.1412 0.1658 0.5254 1.0
N N39 4 0.1588 0.1899 0.0679 1.0
N N40 4 0.2627 0.5749 0.0439 1.0
N N41 4 0.2691 0.1870 0.1300 1.0
N N42 4 0.4060 0.7168 0.5862 1.0
N N43 4 0.4228 0.0947 0.3001 1.0
N N44 4 0.4626 0.5323 0.1573 1.0
Cl Cl45 4 0.3228 0.5363 0.2787 1.0
O O46 4 0.4731 0.6877 0.7566 1.0
]
|
[0.411,0.311,0.431,0.181,0.295,0.398,0.14,0.281,0.265,0.537,0.281,0.292,0.183,0.745,0.35,0.192,0.14,0.559,0.311,0.581,1.0,0.801,0.694,0.473,0.375,0.346,0.335,0.288,0.22,0.213,0.211,0.205,0.2,0.197,0.194,0.177,0.16,0.145,0.145,0.139]
|
COD
|
2210729
|
C24H34CuN12O4S2
|
data_[Cu2H68C48S4N24O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8610]
_cell_length_b [10.6329]
_cell_length_c [16.0969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH34C24S2(N3O)4]
_chemical_formula_sum '[Cu2 H68 C48 S4 N24 O8]'
_cell_volume [1443.7696]
_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 0.0576 0.5903 0.9110 1.0
H H2 4 0.1130 0.1993 0.1811 1.0
H H3 4 0.1150 0.1061 0.2603 1.0
H H4 4 0.1355 0.5371 0.3743 1.0
H H5 4 0.1414 0.6880 0.3799 1.0
H H6 4 0.1428 0.5618 0.6889 1.0
H H7 4 0.1540 0.6868 0.5208 1.0
H H8 4 0.2108 0.0556 0.7224 1.0
H H9 4 0.2435 0.0319 0.1870 1.0
H H10 4 0.2509 0.5733 0.5426 1.0
H H11 4 0.2932 0.5678 0.0674 1.0
H H12 4 0.2975 0.6519 0.2627 1.0
H H13 4 0.3055 0.5513 0.9222 1.0
H H14 4 0.3166 0.1302 0.9167 1.0
H H15 4 0.3936 0.6641 0.1565 1.0
H H16 4 0.4292 0.6098 0.8515 1.0
H H17 4 0.4366 0.1913 0.8439 1.0
C C18 4 0.0186 0.5065 0.8966 1.0
C C19 4 0.0605 0.2035 0.4344 1.0
C C20 4 0.0762 0.1166 0.1862 1.0
C C21 4 0.0977 0.6122 0.3888 1.0
C C22 4 0.1394 0.5124 0.1836 1.0
C C23 4 0.1892 0.6349 0.2050 1.0
C C24 4 0.3858 0.6139 0.9571 1.0
C C25 4 0.3916 0.1969 0.9488 1.0
C C26 4 0.4283 0.2446 0.5378 1.0
C C27 4 0.4297 0.6680 0.0503 1.0
C C28 4 0.4578 0.6499 0.9142 1.0
C C29 4 0.4623 0.2337 0.9050 1.0
S S30 4 0.3347 0.2121 0.0917 1.0
N N31 4 0.0923 0.7321 0.1484 1.0
N N32 4 0.1223 0.0859 0.4564 1.0
N N33 4 0.1416 0.0131 0.1598 1.0
N N34 4 0.1506 0.6069 0.4975 1.0
N N35 4 0.1509 0.1947 0.9952 1.0
N N36 4 0.3641 0.6285 0.0971 1.0
O O37 4 0.3750 0.1936 0.6703 1.0
O O38 4 0.3923 0.0867 0.1371 1.0
]
|
[0.223,0.29,0.41,0.369,0.497,0.361,0.479,0.244,0.275,0.666,0.244,0.683,0.264,0.726,0.773,0.533,0.576,0.254,0.345,0.394,1.0,0.743,0.577,0.53,0.502,0.458,0.454,0.427,0.421,0.408,0.394,0.378,0.352,0.347,0.344,0.341,0.34,0.325,0.297,0.295]
|
COD
|
2205186
|
C19H14N2O6S
|
data_[H28C38S2N4O12]
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]
_cell_length_a [7.0492]
_cell_length_b [10.6716]
_cell_length_c [11.7464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C19S(NO3)2]
_chemical_formula_sum '[H28 C38 S2 N4 O12]'
_cell_volume [859.4883]
_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 0.0030 0.9610 0.3950 1.0
H H1 2 0.1102 0.7833 0.0017 1.0
H H2 2 0.1390 0.7690 0.6970 1.0
H H3 2 0.1614 0.6050 0.9020 1.0
H H4 2 0.1733 0.7813 0.2017 1.0
H H5 2 0.1746 0.1665 0.5935 1.0
H H6 2 0.2490 0.4350 0.0060 1.0
H H7 2 0.2672 0.6573 0.3930 1.0
H H8 2 0.3063 0.9394 0.9391 1.0
H H9 2 0.3463 0.1535 0.9432 1.0
H H10 2 0.3489 0.4723 0.4835 1.0
H H11 2 0.3569 0.0903 0.1545 1.0
H H12 2 0.4035 0.2395 0.4696 1.0
H H13 2 0.4149 0.0669 0.3554 1.0
C C14 2 0.1049 0.9252 0.5453 1.0
C C15 2 0.1516 0.7098 0.0425 1.0
C C16 2 0.1765 0.9901 0.6582 1.0
C C17 2 0.1783 0.6032 0.9829 1.0
C C18 2 0.1855 0.7079 0.1612 1.0
C C19 2 0.2016 0.1201 0.6624 1.0
C C20 2 0.2142 0.9216 0.7632 1.0
C C21 2 0.2385 0.5965 0.2228 1.0
C C22 2 0.2558 0.4884 0.1589 1.0
C C23 2 0.2664 0.1798 0.7685 1.0
C C24 2 0.2762 0.5863 0.3486 1.0
C C25 2 0.2794 0.9844 0.8695 1.0
C C26 2 0.3031 0.3694 0.2147 1.0
C C27 2 0.3042 0.1124 0.8720 1.0
C C28 2 0.3239 0.4762 0.4023 1.0
C C29 2 0.3374 0.3643 0.3373 1.0
C C30 2 0.3506 0.1608 0.1999 1.0
C C31 2 0.3798 0.2476 0.3887 1.0
C C32 2 0.3867 0.1455 0.3216 1.0
S S33 2 0.3010 0.3447 0.7700 1.0
N N34 2 0.2286 0.4974 0.0418 1.0
N N35 2 0.3084 0.2683 0.1463 1.0
O O36 2 0.0642 0.0001 0.4550 1.0
O O37 2 0.0847 0.8121 0.5394 1.0
O O38 2 0.1064 0.4012 0.7473 1.0
O O39 2 0.1894 0.7968 0.7651 1.0
O O40 2 0.4022 0.3708 0.6794 1.0
O O41 2 0.4113 0.3750 0.8875 1.0
]
|
[0.3,0.289,0.303,0.303,0.296,0.296,0.281,0.238,0.238,0.413,0.413,0.586,0.586,0.171,0.171,0.326,0.218,0.218,0.494,0.408,1.0,0.975,0.907,0.886,0.876,0.869,0.567,0.495,0.491,0.307,0.306,0.298,0.296,0.276,0.275,0.269,0.26,0.257,0.24,0.24]
|
COD
|
2229727
|
C7H7NO2S
|
data_[H28C28S4N4O8]
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 [6.7545]
_cell_length_b [16.6940]
_cell_length_c [8.1042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7SNO2]
_chemical_formula_sum '[H28 C28 S4 N4 O8]'
_cell_volume [786.4238]
_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 0.0080 0.6515 0.2850 1.0
H H1 4 0.0729 0.0067 0.3373 1.0
H H2 4 0.1203 0.2475 0.0568 1.0
H H3 4 0.3911 0.6668 0.7398 1.0
H H4 4 0.3921 0.1947 0.9869 1.0
H H5 4 0.4125 0.5832 0.6621 1.0
H H6 4 0.4200 0.1059 0.6225 1.0
C C7 4 0.0988 0.1402 0.1781 1.0
C C8 4 0.1741 0.5024 0.7933 1.0
C C9 4 0.1743 0.1951 0.0863 1.0
C C10 4 0.2127 0.0654 0.2041 1.0
C C11 4 0.2603 0.5762 0.8227 1.0
C C12 4 0.3287 0.1653 0.0463 1.0
C C13 4 0.4258 0.6112 0.7708 1.0
S S14 4 0.3967 0.0689 0.1145 1.0
N N15 4 0.1854 0.6319 0.9203 1.0
O O16 4 0.0442 0.6099 0.9632 1.0
O O17 4 0.2693 0.6989 0.9578 1.0
]
|
[0.207,0.296,0.184,0.371,0.481,0.583,0.447,0.245,0.78,0.308,0.631,0.313,0.6,0.394,0.61,0.419,0.47,0.362,0.638,0.698,1.0,0.563,0.537,0.471,0.42,0.396,0.313,0.186,0.18,0.164,0.158,0.131,0.123,0.115,0.114,0.104,0.104,0.101,0.094,0.091]
|
COD
|
2226537
|
C10H19NO2
|
data_[H76C40N4O8]
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 [7.2085]
_cell_length_b [8.8304]
_cell_length_c [15.6656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C10NO2]
_chemical_formula_sum '[H76 C40 N4 O8]'
_cell_volume [997.1746]
_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 0.0147 0.1473 0.8116 1.0
H H1 4 0.0434 0.1503 0.5907 1.0
H H2 4 0.0571 0.4860 0.7140 1.0
H H3 4 0.0624 0.6244 0.5021 1.0
H H4 4 0.0716 0.3997 0.2305 1.0
H H5 4 0.0728 0.9098 0.5376 1.0
H H6 4 0.0850 0.5820 0.0417 1.0
H H7 4 0.0893 0.1801 0.0625 1.0
H H8 4 0.0957 0.5839 0.3270 1.0
H H9 4 0.0987 0.8793 0.9013 1.0
H H10 4 0.1266 0.7036 0.1666 1.0
H H11 4 0.1270 0.5623 0.6295 1.0
H H12 4 0.1310 0.2981 0.4898 1.0
H H13 4 0.1558 0.2780 0.2931 1.0
H H14 4 0.2087 0.8072 0.2396 1.0
H H15 4 0.2353 0.1717 0.9360 1.0
H H16 4 0.2376 0.4752 0.3732 1.0
H H17 4 0.2393 0.0093 0.1530 1.0
H H18 4 0.2403 0.9646 0.8427 1.0
C C19 4 0.0228 0.5501 0.6671 1.0
C C20 4 0.0529 0.0968 0.0258 1.0
C C21 4 0.0674 0.3604 0.2883 1.0
C C22 4 0.1114 0.4846 0.3524 1.0
C C23 4 0.1210 0.9909 0.5011 1.0
C C24 4 0.1291 0.8055 0.1897 1.0
C C25 4 0.1369 0.9786 0.8815 1.0
C C26 4 0.1575 0.1271 0.5593 1.0
C C27 4 0.1946 0.9192 0.1228 1.0
C C28 4 0.2028 0.0714 0.9581 1.0
N N29 4 0.0230 0.9611 0.0778 1.0
O O30 4 0.0153 0.5187 0.0619 1.0
O O31 4 0.2146 0.2596 0.5145 1.0
]
|
[0.223,0.259,0.468,0.53,0.176,0.232,0.356,0.459,0.325,0.339,0.217,0.292,0.388,0.187,0.415,0.454,0.257,0.597,0.378,0.591,1.0,0.493,0.485,0.452,0.443,0.431,0.376,0.354,0.331,0.327,0.3,0.233,0.192,0.183,0.168,0.166,0.161,0.16,0.154,0.15]
|
COD
|
2208854
|
C14H9ClN4O5S
|
data_[H18C28S2N8Cl2O10]
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 [P-1]
_cell_length_a [7.7327]
_cell_length_b [7.8617]
_cell_length_c [14.3680]
_cell_angle_alpha [102.0410]
_cell_angle_beta [94.2570]
_cell_angle_gamma [112.2130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C14SN4ClO5]
_chemical_formula_sum '[H18 C28 S2 N8 Cl2 O10]'
_cell_volume [779.4590]
_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 0.0522 0.8765 0.7178 1.0
H H1 2 0.1145 0.6167 0.7330 1.0
H H2 2 0.1931 0.7649 0.3700 1.0
H H3 2 0.2205 0.1044 0.0035 1.0
H H4 2 0.2250 0.5985 0.8823 1.0
H H5 2 0.2588 0.7540 0.5275 1.0
H H6 2 0.3074 0.2458 0.6776 1.0
H H7 2 0.3360 0.6177 0.0166 1.0
H H8 2 0.3701 0.8722 0.2297 1.0
C C9 2 0.0979 0.8686 0.7778 1.0
C C10 2 0.1304 0.0108 0.8598 1.0
C C11 2 0.1348 0.7146 0.7873 1.0
C C12 2 0.1988 0.0053 0.9497 1.0
C C13 2 0.2019 0.7041 0.8768 1.0
C C14 2 0.2349 0.8485 0.9584 1.0
C C15 2 0.3010 0.8477 0.0585 1.0
C C16 2 0.3076 0.7616 0.3922 1.0
C C17 2 0.3475 0.7566 0.4869 1.0
C C18 2 0.3552 0.2448 0.5415 1.0
C C19 2 0.3905 0.6548 0.1546 1.0
C C20 2 0.3942 0.2433 0.6364 1.0
C C21 2 0.4364 0.7619 0.3305 1.0
C C22 2 0.4822 0.2447 0.4788 1.0
S S23 2 0.4342 0.4633 0.1489 1.0
N N24 2 0.0900 0.1752 0.8514 1.0
N N25 2 0.1703 0.2456 0.5110 1.0
N N26 2 0.3415 0.6968 0.0692 1.0
N N27 2 0.3947 0.7767 0.2356 1.0
Cl Cl28 2 0.4369 0.2523 0.3605 1.0
O O29 2 0.0423 0.1878 0.7710 1.0
O O30 2 0.0737 0.1318 0.4368 1.0
O O31 2 0.1045 0.2921 0.9261 1.0
O O32 2 0.1218 0.3560 0.5640 1.0
O O33 2 0.3165 0.9762 0.1273 1.0
]
|
[0.277,0.281,0.292,0.517,0.308,0.358,0.566,0.43,0.301,0.37,0.389,0.213,0.262,0.377,0.304,0.272,0.227,0.255,0.281,0.253,1.0,0.663,0.655,0.479,0.387,0.298,0.294,0.274,0.268,0.262,0.241,0.239,0.236,0.22,0.197,0.192,0.191,0.185,0.179,0.174]
|
COD
|
2022564
|
C19H14N3
|
data_[H56C76N12]
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 [9.9832]
_cell_length_b [6.0752]
_cell_length_c [19.2547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C19N3]
_chemical_formula_sum '[H56 C76 N12]'
_cell_volume [1092.4180]
_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 0.0274 0.0012 0.6321 1.0
H H1 4 0.0281 0.2012 0.0308 1.0
H H2 4 0.0314 0.6153 0.7074 1.0
H H3 4 0.0952 0.1793 0.9279 1.0
H H4 4 0.1228 0.7186 0.0942 1.0
H H5 4 0.1863 0.6771 0.9919 1.0
H H6 4 0.2037 0.0706 0.7995 1.0
H H7 4 0.2051 0.0449 0.3723 1.0
H H8 4 0.2874 0.6841 0.2124 1.0
H H9 4 0.3199 0.7413 0.8378 1.0
H H10 4 0.3353 0.1335 0.9437 1.0
H H11 4 0.4051 0.1195 0.3744 1.0
H H12 4 0.4271 0.6203 0.0077 1.0
H H13 4 0.4936 0.6271 0.4403 1.0
C C14 4 0.0164 0.5168 0.3090 1.0
C C15 4 0.0192 0.6156 0.8537 1.0
C C16 4 0.0504 0.1883 0.1701 1.0
C C17 4 0.1242 0.1847 0.0367 1.0
C C18 4 0.1564 0.5447 0.3128 1.0
C C19 4 0.1580 0.5881 0.8566 1.0
C C20 4 0.1639 0.1715 0.9754 1.0
C C21 4 0.2182 0.6921 0.1006 1.0
C C22 4 0.2261 0.7413 0.3360 1.0
C C23 4 0.2267 0.1736 0.1070 1.0
C C24 4 0.2557 0.6704 0.0393 1.0
C C25 4 0.3083 0.1462 0.9851 1.0
C C26 4 0.3166 0.6762 0.1716 1.0
C C27 4 0.3742 0.1520 0.1172 1.0
C C28 4 0.3992 0.6382 0.0486 1.0
C C29 4 0.4106 0.1398 0.0546 1.0
C C30 4 0.4300 0.1474 0.2427 1.0
C C31 4 0.4606 0.6481 0.1815 1.0
C C32 4 0.4986 0.6333 0.1194 1.0
N N33 4 0.1951 0.1672 0.1719 1.0
N N34 4 0.2951 0.1539 0.2411 1.0
N N35 4 0.4772 0.1435 0.1870 1.0
]
|
[0.217,0.2,0.272,0.406,0.908,0.688,0.439,0.677,0.623,0.42,0.452,0.411,0.877,0.16,0.921,0.719,0.896,0.745,0.526,0.56,1.0,0.531,0.37,0.347,0.271,0.234,0.213,0.202,0.185,0.172,0.14,0.133,0.123,0.118,0.116,0.099,0.094,0.092,0.09,0.088]
|
COD
|
2018796
|
C10H8ClNO
|
data_[H32C40N4Cl4O4]
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 [3.8120]
_cell_length_b [10.9801]
_cell_length_c [20.4660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C10NClO]
_chemical_formula_sum '[H32 C40 N4 Cl4 O4]'
_cell_volume [850.0165]
_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 0.0207 0.5061 0.2914 1.0
H H1 4 0.0775 0.1896 0.5074 1.0
H H2 4 0.0802 0.2083 0.8694 1.0
H H3 4 0.0951 0.1760 0.2756 1.0
H H4 4 0.2509 0.5068 0.0377 1.0
H H5 4 0.4133 0.1511 0.9142 1.0
H H6 4 0.4360 0.1796 0.8382 1.0
H H7 4 0.4491 0.6808 0.3180 1.0
C C8 4 0.1105 0.5058 0.7507 1.0
C C9 4 0.1797 0.0981 0.2903 1.0
C C10 4 0.2102 0.1744 0.5490 1.0
C C11 4 0.3048 0.2295 0.0931 1.0
C C12 4 0.3128 0.0588 0.5672 1.0
C C13 4 0.3389 0.2070 0.8778 1.0
C C14 4 0.3730 0.0833 0.3507 1.0
C C15 4 0.3994 0.6330 0.8271 1.0
C C16 4 0.4913 0.5355 0.8712 1.0
C C17 4 0.4926 0.2477 0.1533 1.0
N N18 4 0.2099 0.6183 0.7662 1.0
Cl Cl19 4 0.1694 0.0833 0.0683 1.0
O O20 4 0.4667 0.1728 0.3950 1.0
]
|
[0.306,0.275,0.292,0.32,0.57,0.276,0.42,0.486,0.334,0.535,0.194,0.171,0.557,0.555,0.528,0.304,0.633,0.64,0.306,0.655,1.0,0.234,0.122,0.115,0.113,0.111,0.097,0.086,0.083,0.081,0.081,0.062,0.06,0.059,0.059,0.058,0.056,0.053,0.053,0.052]
|
COD
|
2232720
|
C16H20
|
data_[H160C128]
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
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.2099]
_cell_length_b [19.0303]
_cell_length_c [16.1044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C4]
_chemical_formula_sum '[H160 C128]'
_cell_volume [2516.1009]
_cell_formula_units_Z [32]
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 0.0013 0.5618 0.4546 1.0
H H1 8 0.0114 0.1758 0.6734 1.0
H H2 8 0.0548 0.6243 0.3940 1.0
H H3 8 0.0550 0.0974 0.9066 1.0
H H4 8 0.0871 0.5498 0.1628 1.0
H H5 8 0.0884 0.6722 0.9118 1.0
H H6 8 0.0885 0.7429 0.8580 1.0
H H7 8 0.1252 0.5746 0.7666 1.0
H H8 8 0.1329 0.0873 0.2546 1.0
H H9 8 0.1384 0.0738 0.5862 1.0
H H10 8 0.1539 0.5519 0.3939 1.0
H H11 8 0.1606 0.0220 0.5088 1.0
H H12 8 0.1804 0.0702 0.7617 1.0
H H13 8 0.1975 0.5292 0.5764 1.0
H H14 8 0.2021 0.1400 0.4678 1.0
H H15 8 0.2224 0.6292 0.0789 1.0
H H16 8 0.2231 0.2019 0.2609 1.0
H H17 8 0.2295 0.5625 0.8494 1.0
H H18 8 0.2366 0.6881 0.7519 1.0
H H19 8 0.2396 0.2500 0.0262 1.0
C C20 8 0.0204 0.1450 0.9025 1.0
C C21 8 0.0529 0.5975 0.1611 1.0
C C22 8 0.0546 0.2384 0.3455 1.0
C C23 8 0.0796 0.1198 0.2902 1.0
C C24 8 0.0833 0.7160 0.1074 1.0
C C25 8 0.0873 0.6915 0.8554 1.0
C C26 8 0.0941 0.5855 0.4286 1.0
C C27 8 0.1074 0.1896 0.8522 1.0
C C28 8 0.1188 0.6664 0.5515 1.0
C C29 8 0.1325 0.1880 0.2937 1.0
C C30 8 0.1326 0.6446 0.1113 1.0
C C31 8 0.1679 0.7349 0.5569 1.0
C C32 8 0.2074 0.6143 0.4961 1.0
C C33 8 0.2167 0.0544 0.5464 1.0
C C34 8 0.2271 0.5861 0.7953 1.0
C C35 8 0.2380 0.6656 0.8080 1.0
]
|
[0.494,0.384,0.506,0.254,0.207,0.275,0.947,0.502,0.49,0.388,0.372,0.132,0.402,0.538,0.546,0.2,0.8,0.506,0.421,0.247,1.0,0.555,0.544,0.528,0.465,0.289,0.26,0.228,0.203,0.18,0.177,0.17,0.16,0.158,0.152,0.138,0.124,0.118,0.113,0.111]
|
COD
|
2022506
|
C26H20CoN14S2
|
data_[Co2H40C52S4N28]
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
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 [11.5855]
_cell_length_b [9.5998]
_cell_length_c [15.5182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH20C26(SN7)2]
_chemical_formula_sum '[Co2 H40 C52 S4 N28]'
_cell_volume [1400.4821]
_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
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0485 0.5939 0.8054 1.0
H H2 4 0.0938 0.6894 0.3819 1.0
H H3 4 0.1063 0.5536 0.1919 1.0
H H4 4 0.2110 0.0184 0.6084 1.0
H H5 4 0.3020 0.0430 0.4590 1.0
H H6 4 0.4130 0.0940 0.5580 1.0
H H7 4 0.4182 0.5067 0.4039 1.0
H H8 4 0.4362 0.7481 0.2146 1.0
H H9 4 0.4370 0.0734 0.2930 1.0
H H10 4 0.4441 0.5308 0.6586 1.0
C C11 4 0.0047 0.6216 0.8372 1.0
C C12 4 0.0311 0.7483 0.3831 1.0
C C13 4 0.0865 0.0341 0.6607 1.0
C C14 4 0.1193 0.2087 0.5683 1.0
C C15 4 0.1498 0.0770 0.6117 1.0
C C16 4 0.1776 0.2286 0.0149 1.0
C C17 4 0.2300 0.6333 0.7324 1.0
C C18 4 0.2778 0.1798 0.9361 1.0
C C19 4 0.3584 0.1947 0.8903 1.0
C C20 4 0.4261 0.0817 0.8833 1.0
C C21 4 0.4360 0.1612 0.3180 1.0
C C22 4 0.4893 0.7346 0.6884 1.0
C C23 4 0.4941 0.6038 0.6552 1.0
S S24 4 0.3300 0.7037 0.8504 1.0
N N25 4 0.0302 0.2033 0.0709 1.0
N N26 4 0.1490 0.0982 0.9828 1.0
N N27 4 0.1597 0.5839 0.6490 1.0
N N28 4 0.2115 0.0665 0.9321 1.0
N N29 4 0.2589 0.2154 0.4868 1.0
N N30 4 0.3189 0.0802 0.5153 1.0
N N31 4 0.3613 0.1779 0.3579 1.0
]
|
[0.286,0.257,0.378,0.359,0.416,0.205,0.64,0.204,0.336,0.156,0.373,0.479,0.467,0.713,0.638,0.392,0.458,0.164,0.494,0.512,1.0,0.623,0.567,0.446,0.422,0.414,0.389,0.312,0.286,0.274,0.244,0.224,0.218,0.212,0.193,0.182,0.176,0.171,0.162,0.161]
|
COD
|
2202871
|
C16H15NOS
|
data_[H15C16S1N1O1]
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 [P1]
_cell_length_a [6.2144]
_cell_length_b [6.8078]
_cell_length_c [8.4492]
_cell_angle_alpha [102.8959]
_cell_angle_beta [94.7214]
_cell_angle_gamma [110.2617]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H15C16SNO]
_chemical_formula_sum '[H15 C16 S1 N1 O1]'
_cell_volume [321.8610]
_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
[
H H0 1 0.0462 0.7142 0.6253 1.0
H H1 1 0.0470 0.5662 0.8496 1.0
H H2 1 0.0774 0.0346 0.1828 1.0
H H3 1 0.2214 0.2925 0.2372 1.0
H H4 1 0.2979 0.5004 0.6390 1.0
H H5 1 0.3649 0.3537 0.7430 1.0
H H6 1 0.4737 0.1038 0.2959 1.0
H H7 1 0.4968 0.6843 0.1743 1.0
H H8 1 0.5534 0.4609 0.4784 1.0
H H9 1 0.6181 0.3112 0.5812 1.0
H H10 1 0.6978 0.4649 0.2277 1.0
H H11 1 0.7158 0.0675 0.7072 1.0
H H12 1 0.8366 0.0749 0.3561 1.0
H H13 1 0.9703 0.4072 0.0662 1.0
H H14 1 0.9766 0.3325 0.4073 1.0
C C15 1 0.0068 0.8394 0.6431 1.0
C C16 1 0.1001 0.9775 0.5545 1.0
C C17 1 0.1610 0.1619 0.2783 1.0
C C18 1 0.2599 0.9349 0.4400 1.0
C C19 1 0.3092 0.3571 0.6308 1.0
C C20 1 0.3634 0.1282 0.3706 1.0
C C21 1 0.4883 0.3298 0.5182 1.0
C C22 1 0.6093 0.6625 0.1101 1.0
C C23 1 0.6604 0.7609 0.9827 1.0
C C24 1 0.7169 0.9740 0.7753 1.0
C C25 1 0.7276 0.5319 0.1403 1.0
C C26 1 0.8239 0.7289 0.8834 1.0
C C27 1 0.8532 0.8535 0.7633 1.0
C C28 1 0.8910 0.4973 0.0434 1.0
C C29 1 0.9381 0.5926 0.9155 1.0
C C30 1 0.9925 0.1911 0.3999 1.0
S S31 1 0.5466 0.9405 0.9260 1.0
N N32 1 0.0745 0.1831 0.5666 1.0
O O33 1 0.3025 0.7702 0.4085 1.0
]
|
[0.481,0.312,0.481,0.312,0.296,0.296,0.552,0.552,0.48,0.882,0.48,0.882,0.389,0.418,0.389,0.857,0.857,0.418,0.327,0.327,1.0,0.979,0.956,0.948,0.762,0.759,0.602,0.578,0.571,0.561,0.557,0.555,0.546,0.54,0.529,0.527,0.527,0.523,0.485,0.473]
|
COD
|
2228674
|
C10H16N4O4
|
data_[H64C40N16O16]
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 [6.3020]
_cell_length_b [16.0828]
_cell_length_c [11.2205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C5(NO)2]
_chemical_formula_sum '[H64 C40 N16 O16]'
_cell_volume [1131.1548]
_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 0.0318 0.7149 0.8616 1.0
H H1 4 0.0546 0.7325 0.5615 1.0
H H2 4 0.0825 0.5599 0.6451 1.0
H H3 4 0.0870 0.6195 0.8384 1.0
H H4 4 0.1334 0.7085 0.1726 1.0
H H5 4 0.2070 0.5307 0.0057 1.0
H H6 4 0.2281 0.5674 0.1391 1.0
H H7 4 0.2763 0.5415 0.3594 1.0
H H8 4 0.3097 0.6886 0.4182 1.0
H H9 4 0.3244 0.1900 0.3902 1.0
H H10 4 0.3606 0.1381 0.5904 1.0
H H11 4 0.3820 0.0017 0.1347 1.0
H H12 4 0.4090 0.7097 0.6156 1.0
H H13 4 0.4469 0.2191 0.0624 1.0
H H14 4 0.4544 0.5730 0.8678 1.0
H H15 4 0.4882 0.1615 0.2976 1.0
C C16 4 0.0077 0.5086 0.6454 1.0
C C17 4 0.1277 0.6685 0.8891 1.0
C C18 4 0.1315 0.0704 0.1507 1.0
C C19 4 0.1515 0.7211 0.0878 1.0
C C20 4 0.2017 0.0098 0.8591 1.0
C C21 4 0.2451 0.5808 0.0545 1.0
C C22 4 0.3271 0.0891 0.8636 1.0
C C23 4 0.4040 0.7354 0.4462 1.0
C C24 4 0.4745 0.1745 0.3828 1.0
C C25 4 0.4895 0.6228 0.9179 1.0
N N26 4 0.0987 0.6488 0.0146 1.0
N N27 4 0.3488 0.6917 0.8742 1.0
N N28 4 0.3797 0.7461 0.0767 1.0
N N29 4 0.4683 0.6024 0.0440 1.0
O O30 4 0.0480 0.1378 0.1619 1.0
O O31 4 0.2330 0.1563 0.8582 1.0
O O32 4 0.3365 0.0630 0.1434 1.0
O O33 4 0.4693 0.5818 0.6274 1.0
]
|
[0.245,0.204,0.256,0.6,0.273,0.211,0.405,0.586,0.512,0.122,0.484,0.324,0.445,0.498,0.291,0.232,0.543,0.488,0.497,0.763,1.0,0.602,0.421,0.318,0.259,0.236,0.215,0.211,0.188,0.178,0.148,0.147,0.13,0.125,0.12,0.12,0.118,0.108,0.094,0.092]
|
COD
|
2105074
|
C12H9FN2O
|
data_[H36C48N8O4F4]
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 [5.6777]
_cell_length_b [11.4769]
_cell_length_c [15.5289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C12N2OF]
_chemical_formula_sum '[H36 C48 N8 O4 F4]'
_cell_volume [1006.4049]
_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 0.0311 0.1279 0.6616 1.0
H H1 4 0.1194 0.2253 0.2588 1.0
H H2 4 0.1841 0.0839 0.0442 1.0
H H3 4 0.1945 0.2388 0.9486 1.0
H H4 4 0.2654 0.6429 0.6679 1.0
H H5 4 0.3285 0.0077 0.2630 1.0
H H6 4 0.4200 0.6009 0.1318 1.0
H H7 4 0.4324 0.6491 0.9856 1.0
H H8 4 0.4359 0.6989 0.3868 1.0
C C9 4 0.0623 0.1384 0.0382 1.0
C C10 4 0.0667 0.2302 0.9810 1.0
C C11 4 0.0977 0.5907 0.0892 1.0
C C12 4 0.1180 0.6902 0.0285 1.0
C C13 4 0.1269 0.6297 0.4139 1.0
C C14 4 0.1759 0.1286 0.6957 1.0
C C15 4 0.2317 0.2165 0.7546 1.0
C C16 4 0.3079 0.7021 0.9792 1.0
C C17 4 0.3112 0.7071 0.4207 1.0
C C18 4 0.3412 0.0409 0.6883 1.0
C C19 4 0.4089 0.6398 0.7027 1.0
C C20 4 0.4453 0.5484 0.7595 1.0
N N21 4 0.3073 0.5526 0.1306 1.0
N N22 4 0.4339 0.2248 0.8061 1.0
O O23 4 0.0948 0.0491 0.4001 1.0
F F24 4 0.1277 0.5405 0.3564 1.0
]
|
[0.258,0.227,0.309,0.205,0.308,0.295,0.324,0.223,0.403,0.439,0.21,0.426,0.258,0.47,0.601,0.37,0.343,0.361,0.501,0.249,1.0,0.587,0.491,0.469,0.359,0.322,0.305,0.298,0.216,0.19,0.189,0.174,0.17,0.17,0.165,0.157,0.15,0.146,0.138,0.132]
|
COD
|
2211849
|
C20H16O3
|
data_[H128C160O24]
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 [Pbca]
_cell_length_a [8.1919]
_cell_length_b [33.7390]
_cell_length_c [11.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H16C20O3]
_chemical_formula_sum '[H128 C160 O24]'
_cell_volume [3099.1220]
_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 0.0030 0.7130 0.1657 1.0
H H1 8 0.0215 0.2007 0.7434 1.0
H H2 8 0.0413 0.0299 0.2377 1.0
H H3 8 0.0671 0.6475 0.4179 1.0
H H4 8 0.0673 0.6882 0.4856 1.0
H H5 8 0.0822 0.0354 0.7155 1.0
H H6 8 0.1060 0.1013 0.7530 1.0
H H7 8 0.1230 0.6549 0.8674 1.0
H H8 8 0.1414 0.5390 0.9680 1.0
H H9 8 0.1443 0.6019 0.9977 1.0
H H10 8 0.1490 0.2429 0.9453 1.0
H H11 8 0.1570 0.2483 0.1495 1.0
H H12 8 0.1729 0.0263 0.4252 1.0
H H13 8 0.1910 0.1282 0.2460 1.0
H H14 8 0.2053 0.5921 0.4715 1.0
H H15 8 0.2157 0.6592 0.4987 1.0
C C16 8 0.0031 0.2101 0.4166 1.0
C C17 8 0.0176 0.2029 0.6608 1.0
C C18 8 0.0233 0.0465 0.7780 1.0
C C19 8 0.0385 0.0857 0.8005 1.0
C C20 8 0.0481 0.6031 0.6035 1.0
C C21 8 0.0695 0.6756 0.9056 1.0
C C22 8 0.0776 0.6790 0.0286 1.0
C C23 8 0.0798 0.5220 0.6528 1.0
C C24 8 0.0925 0.2368 0.4832 1.0
C C25 8 0.0984 0.2334 0.6048 1.0
C C26 8 0.0994 0.6609 0.4898 1.0
C C27 8 0.1000 0.0184 0.1757 1.0
C C28 8 0.1483 0.5805 0.5342 1.0
C C29 8 0.1658 0.5396 0.5572 1.0
C C30 8 0.1701 0.6502 0.1020 1.0
C C31 8 0.1898 0.6107 0.0690 1.0
C C32 8 0.2037 0.0416 0.1096 1.0
C C33 8 0.2115 0.5237 0.0143 1.0
C C34 8 0.2246 0.0839 0.1395 1.0
C C35 8 0.2300 0.0154 0.4889 1.0
O O36 8 0.0224 0.6426 0.5892 1.0
O O37 8 0.1577 0.0957 0.2387 1.0
O O38 8 0.2305 0.6631 0.2011 1.0
]
|
[0.257,0.221,0.229,0.305,0.476,0.312,0.185,0.241,0.209,0.27,0.271,0.38,0.301,0.358,0.322,0.386,0.215,0.376,0.151,0.173,1.0,0.697,0.571,0.501,0.498,0.478,0.423,0.37,0.36,0.303,0.213,0.195,0.181,0.18,0.176,0.155,0.143,0.139,0.137,0.134]
|
COD
|
2214607
|
C18H13F3N2O
|
data_[H52C72N8O4F12]
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 [Pna2_1]
_cell_length_a [24.4690]
_cell_length_b [4.5342]
_cell_length_c [13.5408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H13C18N2OF3]
_chemical_formula_sum '[H52 C72 N8 O4 F12]'
_cell_volume [1502.3157]
_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 0.0203 0.3384 0.4622 1.0
H H1 4 0.0395 0.8118 0.5658 1.0
H H2 4 0.0549 0.1796 0.0958 1.0
H H3 4 0.0727 0.6860 0.9398 1.0
H H4 4 0.0980 0.0719 0.6643 1.0
H H5 4 0.1291 0.6050 0.5540 1.0
H H6 4 0.1381 0.4762 0.4465 1.0
H H7 4 0.1408 0.3692 0.7414 1.0
H H8 4 0.1464 0.3549 0.9889 1.0
H H9 4 0.1739 0.7450 0.4838 1.0
H H10 4 0.2103 0.7796 0.7535 1.0
H H11 4 0.2171 0.5275 0.0865 1.0
H H12 4 0.2185 0.4505 0.3514 1.0
C C13 4 0.0052 0.4451 0.4093 1.0
C C14 4 0.0166 0.7495 0.2775 1.0
C C15 4 0.0256 0.9230 0.6188 1.0
C C16 4 0.0312 0.0723 0.1369 1.0
C C17 4 0.0406 0.2480 0.7574 1.0
C C18 4 0.0513 0.5721 0.8965 1.0
C C19 4 0.0519 0.9122 0.2140 1.0
C C20 4 0.0603 0.0777 0.6772 1.0
C C21 4 0.0755 0.4197 0.8195 1.0
C C22 4 0.1124 0.9073 0.2320 1.0
C C23 4 0.1560 0.5632 0.5033 1.0
C C24 4 0.1713 0.5504 0.8610 1.0
C C25 4 0.1736 0.4753 0.9611 1.0
C C26 4 0.1976 0.3529 0.5429 1.0
C C27 4 0.2117 0.7282 0.8206 1.0
C C28 4 0.2158 0.5776 0.0192 1.0
C C29 4 0.2431 0.2552 0.4788 1.0
C C30 4 0.2457 0.3302 0.3791 1.0
N N31 4 0.0393 0.5974 0.3540 1.0
N N32 4 0.1303 0.4360 0.7986 1.0
O O33 4 0.1938 0.2599 0.6276 1.0
F F34 4 0.1264 0.0249 0.3193 1.0
F F35 4 0.1333 0.6345 0.2305 1.0
F F36 4 0.1400 0.0597 0.1631 1.0
]
|
[0.243,0.45,0.459,0.083,0.141,0.465,0.968,0.233,0.686,0.145,0.687,0.242,0.691,0.972,0.957,0.36,0.508,0.496,0.214,0.708,1.0,0.452,0.426,0.424,0.375,0.315,0.296,0.246,0.212,0.209,0.199,0.197,0.165,0.161,0.156,0.146,0.143,0.127,0.122,0.12]
|
COD
|
2216176
|
C11H18Br2N2
|
data_[H72C44Br8N8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5880]
_cell_length_b [10.0230]
_cell_length_c [12.4610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C11(BrN)2]
_chemical_formula_sum '[H72 C44 Br8 N8]'
_cell_volume [1393.0717]
_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 0.0712 0.7378 0.4582 1.0
H H1 4 0.0792 0.5168 0.4044 1.0
H H2 4 0.1146 0.1390 0.7905 1.0
H H3 4 0.1534 0.0916 0.6925 1.0
H H4 4 0.1598 0.6018 0.8927 1.0
H H5 4 0.2213 0.5592 0.1271 1.0
H H6 4 0.2295 0.1617 0.2683 1.0
H H7 4 0.2539 0.6539 0.7773 1.0
H H8 4 0.2604 0.2260 0.9796 1.0
H H9 4 0.2989 0.6896 0.1663 1.0
H H10 4 0.3271 0.2205 0.2347 1.0
H H11 4 0.3484 0.5576 0.2404 1.0
H H12 4 0.3489 0.1129 0.0289 1.0
H H13 4 0.3570 0.0957 0.8502 1.0
H H14 4 0.3764 0.0464 0.4090 1.0
H H15 4 0.4190 0.1520 0.5763 1.0
H H16 4 0.4750 0.1345 0.3974 1.0
H H17 4 0.4995 0.2437 0.0514 1.0
C C18 4 0.1090 0.7146 0.4121 1.0
C C19 4 0.1146 0.5837 0.3801 1.0
C C20 4 0.1624 0.6905 0.8721 1.0
C C21 4 0.1739 0.0892 0.7777 1.0
C C22 4 0.2193 0.7202 0.8032 1.0
C C23 4 0.2226 0.6472 0.2744 1.0
C C24 4 0.2778 0.6100 0.1949 1.0
C C25 4 0.2946 0.1549 0.8492 1.0
C C26 4 0.3048 0.2097 0.2990 1.0
C C27 4 0.4018 0.1369 0.4052 1.0
C C28 4 0.4223 0.2119 0.5167 1.0
Br Br29 4 0.0857 0.1603 0.4507 1.0
Br Br30 4 0.4144 0.5689 0.6458 1.0
N N31 4 0.1717 0.5515 0.3133 1.0
N N32 4 0.3228 0.1876 0.9761 1.0
]
|
[0.953,0.265,0.633,0.915,0.69,0.924,0.438,0.874,0.992,0.469,0.38,0.978,0.869,0.554,0.922,0.38,0.959,0.436,0.893,0.995,1.0,0.612,0.25,0.213,0.197,0.196,0.146,0.131,0.095,0.093,0.093,0.078,0.075,0.071,0.069,0.069,0.069,0.064,0.063,0.062]
|
COD
|
2213767
|
C9H8ClN3S
|
data_[H64C72S8N24Cl8]
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
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [38.7080]
_cell_length_b [7.1600]
_cell_length_c [7.4070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H8C9SN3Cl]
_chemical_formula_sum '[H64 C72 S8 N24 Cl8]'
_cell_volume [2052.8447]
_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 0.0015 0.2530 0.0567 1.0
H H1 8 0.0309 0.1391 0.3796 1.0
H H2 8 0.0319 0.3580 0.3797 1.0
H H3 8 0.0871 0.2430 0.3929 1.0
H H4 8 0.1372 0.4398 0.2758 1.0
H H5 8 0.1476 0.0240 0.6337 1.0
H H6 8 0.1960 0.4288 0.2178 1.0
H H7 8 0.2067 0.0194 0.5806 1.0
C C8 8 0.0233 0.2496 0.4414 1.0
C C9 8 0.0844 0.2411 0.6478 1.0
C C10 8 0.0880 0.2437 0.9566 1.0
C C11 8 0.1367 0.2348 0.4620 1.0
C C12 8 0.1511 0.3549 0.3371 1.0
C C13 8 0.1573 0.1071 0.5517 1.0
C C14 8 0.1863 0.3491 0.3029 1.0
C C15 8 0.1926 0.1033 0.5193 1.0
C C16 8 0.2066 0.2253 0.3951 1.0
S S17 8 0.0393 0.2474 0.6668 1.0
N N18 8 0.0778 0.2476 0.1032 1.0
N N19 8 0.0999 0.2402 0.4876 1.0
N N20 8 0.1031 0.2383 0.7964 1.0
Cl Cl21 8 0.2491 0.2813 0.8550 1.0
]
|
[0.949,0.422,0.546,0.308,0.893,0.505,0.146,0.912,0.305,0.577,0.441,0.152,0.858,0.431,0.644,0.447,0.193,0.739,0.387,0.444,1.0,0.729,0.61,0.488,0.468,0.456,0.433,0.287,0.279,0.232,0.217,0.166,0.159,0.158,0.151,0.145,0.137,0.134,0.133,0.132]
|
COD
|
2233328
|
C19H15Cl2N3O2
|
data_[H60C76N12Cl8O8]
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 [11.5452]
_cell_length_b [20.0350]
_cell_length_c [8.3317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C19N3(ClO)2]
_chemical_formula_sum '[H60 C76 N12 Cl8 O8]'
_cell_volume [1856.2149]
_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 0.0384 0.1843 0.5530 1.0
H H1 4 0.0573 0.0118 0.6777 1.0
H H2 4 0.1014 0.2416 0.2735 1.0
H H3 4 0.1158 0.1338 0.0207 1.0
H H4 4 0.1309 0.5354 0.7874 1.0
H H5 4 0.1614 0.0980 0.5106 1.0
H H6 4 0.2067 0.6326 0.2271 1.0
H H7 4 0.2655 0.5956 0.3957 1.0
H H8 4 0.2879 0.2478 0.9633 1.0
H H9 4 0.3340 0.6687 0.7460 1.0
H H10 4 0.3563 0.0281 0.5206 1.0
H H11 4 0.4194 0.5518 0.3127 1.0
H H12 4 0.4593 0.7388 0.9605 1.0
H H13 4 0.4889 0.0186 0.6299 1.0
H H14 4 0.4954 0.6752 0.2332 1.0
C C15 4 0.0229 0.5176 0.2381 1.0
C C16 4 0.0308 0.6171 0.3957 1.0
C C17 4 0.0812 0.1046 0.0812 1.0
C C18 4 0.0859 0.5748 0.3056 1.0
C C19 4 0.0901 0.0031 0.2414 1.0
C C20 4 0.1142 0.1788 0.6264 1.0
C C21 4 0.1406 0.0469 0.1510 1.0
C C22 4 0.1525 0.2239 0.7615 1.0
C C23 4 0.1860 0.1271 0.6003 1.0
C C24 4 0.2091 0.5908 0.2867 1.0
C C25 4 0.2630 0.2180 0.8751 1.0
C C26 4 0.2986 0.1212 0.7177 1.0
C C27 4 0.3367 0.1650 0.8523 1.0
C C28 4 0.3606 0.6577 0.8584 1.0
C C29 4 0.3707 0.5452 0.1978 1.0
C C30 4 0.3900 0.6028 0.0943 1.0
C C31 4 0.4057 0.0209 0.6334 1.0
C C32 4 0.4299 0.6968 0.9758 1.0
C C33 4 0.4498 0.6610 0.1291 1.0
N N34 4 0.3912 0.0771 0.7366 1.0
N N35 4 0.4492 0.1451 0.9457 1.0
N N36 4 0.4805 0.0923 0.8751 1.0
Cl Cl37 4 0.1077 0.6889 0.4862 1.0
Cl Cl38 4 0.2814 0.0293 0.1210 1.0
O O39 4 0.2469 0.5384 0.1974 1.0
O O40 4 0.3339 0.5992 0.9264 1.0
]
|
[0.38,0.267,0.327,0.261,0.361,0.163,0.579,0.203,0.176,0.345,0.413,0.62,0.247,0.642,0.327,0.455,0.487,0.339,0.416,0.39,1.0,0.919,0.862,0.73,0.628,0.606,0.602,0.58,0.565,0.549,0.503,0.487,0.469,0.446,0.434,0.403,0.379,0.353,0.33,0.317]
|
COD
|
2231622
|
C7H13NO5
|
data_[H52C28N4O20]
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 [5.9973]
_cell_length_b [10.1292]
_cell_length_c [15.6445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C7NO5]
_chemical_formula_sum '[H52 C28 N4 O20]'
_cell_volume [950.3227]
_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 0.0122 0.1375 0.0715 1.0
H H1 4 0.0334 0.1053 0.2458 1.0
H H2 4 0.0601 0.1258 0.9735 1.0
H H3 4 0.0867 0.0481 0.3368 1.0
H H4 4 0.1142 0.6105 0.6830 1.0
H H5 4 0.1858 0.6734 0.7706 1.0
H H6 4 0.2111 0.1745 0.3047 1.0
H H7 4 0.2247 0.1755 0.5682 1.0
H H8 4 0.3502 0.6754 0.6934 1.0
H H9 4 0.3586 0.0598 0.7159 1.0
H H10 4 0.4168 0.5777 0.1758 1.0
H H11 4 0.4792 0.5515 0.8619 1.0
H H12 4 0.4880 0.2010 0.0550 1.0
C C13 4 0.0249 0.6883 0.9912 1.0
C C14 4 0.0391 0.6647 0.4849 1.0
C C15 4 0.1486 0.0912 0.2878 1.0
C C16 4 0.2369 0.6253 0.7217 1.0
C C17 4 0.3312 0.0044 0.2499 1.0
C C18 4 0.4323 0.5477 0.3739 1.0
C C19 4 0.4736 0.0085 0.6895 1.0
N N20 4 0.3917 0.6502 0.4291 1.0
O O21 4 0.1753 0.1426 0.5241 1.0
O O22 4 0.1857 0.6186 0.0093 1.0
O O23 4 0.2569 0.6152 0.4988 1.0
O O24 4 0.3238 0.0506 0.8686 1.0
O O25 4 0.3937 0.0832 0.1743 1.0
]
|
[0.208,0.252,0.304,0.422,0.394,0.194,0.271,0.232,0.382,0.301,0.201,0.255,0.414,0.268,0.416,0.472,0.362,0.206,0.467,0.424,1.0,0.874,0.822,0.74,0.694,0.636,0.567,0.544,0.493,0.474,0.433,0.425,0.407,0.384,0.332,0.293,0.289,0.274,0.256,0.228]
|
COD
|
2218634
|
C18H14F3NO3
|
data_[H56C72N4O12F12]
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 [12.1673]
_cell_length_b [6.3235]
_cell_length_c [22.3679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C18N(OF)3]
_chemical_formula_sum '[H56 C72 N4 O12 F12]'
_cell_volume [1614.8913]
_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 0.0040 0.5831 0.1484 1.0
H H1 4 0.0290 0.6260 0.9713 1.0
H H2 4 0.1058 0.5437 0.2479 1.0
H H3 4 0.1290 0.1959 0.9312 1.0
H H4 4 0.1500 0.1676 0.6086 1.0
H H5 4 0.1595 0.7047 0.3527 1.0
H H6 4 0.1665 0.6053 0.4943 1.0
H H7 4 0.2632 0.5487 0.9246 1.0
H H8 4 0.2830 0.1399 0.1861 1.0
H H9 4 0.3235 0.5935 0.0831 1.0
H H10 4 0.3324 0.2331 0.7875 1.0
H H11 4 0.3422 0.2441 0.3923 1.0
H H12 4 0.4011 0.7332 0.7550 1.0
H H13 4 0.4205 0.6270 0.2055 1.0
C C14 4 0.0137 0.7476 0.4474 1.0
C C15 4 0.0318 0.6095 0.6290 1.0
C C16 4 0.0458 0.7032 0.1685 1.0
C C17 4 0.0737 0.0854 0.9225 1.0
C C18 4 0.0924 0.2245 0.1012 1.0
C C19 4 0.0954 0.5906 0.4600 1.0
C C20 4 0.1103 0.6786 0.2309 1.0
C C21 4 0.1164 0.0464 0.1390 1.0
C C22 4 0.1820 0.6646 0.7743 1.0
C C23 4 0.1943 0.6826 0.8390 1.0
C C24 4 0.2368 0.0029 0.2562 1.0
C C25 4 0.2372 0.0146 0.1884 1.0
C C26 4 0.2546 0.5332 0.8820 1.0
C C27 4 0.2969 0.1519 0.3004 1.0
C C28 4 0.2988 0.6720 0.6704 1.0
C C29 4 0.3040 0.1382 0.3634 1.0
C C30 4 0.4189 0.1386 0.5992 1.0
C C31 4 0.4522 0.1888 0.0613 1.0
N N32 4 0.3834 0.7303 0.2155 1.0
O O33 4 0.2725 0.7215 0.6132 1.0
O O34 4 0.3530 0.5019 0.0626 1.0
O O35 4 0.4502 0.1490 0.6566 1.0
F F36 4 0.3582 0.0918 0.0221 0.964
F F37 4 0.4090 0.2180 0.9990 0.036
F F38 4 0.4170 0.5020 0.5710 0.036
F F39 4 0.4330 0.6700 0.4250 0.036
F F40 4 0.4795 0.5476 0.4012 0.964
F F41 4 0.4926 0.7331 0.9754 0.964
]
|
[0.367,0.488,0.488,0.176,0.367,0.498,0.22,0.362,0.479,0.378,0.21,0.187,0.343,0.665,0.686,0.658,0.364,0.648,0.188,0.656,1.0,0.906,0.683,0.545,0.539,0.536,0.449,0.434,0.393,0.392,0.384,0.28,0.279,0.264,0.257,0.248,0.248,0.242,0.23,0.229]
|
COD
|
2212558
|
C15H11ClO2S
|
data_[H22C30S2Cl2O4]
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
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 [8.1519]
_cell_length_b [8.2258]
_cell_length_c [10.6247]
_cell_angle_alpha [91.1950]
_cell_angle_beta [95.8820]
_cell_angle_gamma [113.4390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C15SClO2]
_chemical_formula_sum '[H22 C30 S2 Cl2 O4]'
_cell_volume [648.7353]
_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 0.0138 0.5484 0.1306 1.0
H H1 2 0.0389 0.6461 0.3426 1.0
H H2 2 0.0743 0.9476 0.2139 1.0
H H3 2 0.1150 0.8221 0.6957 1.0
H H4 2 0.2314 0.9562 0.8973 1.0
H H5 2 0.2327 0.9274 0.1526 1.0
H H6 2 0.2576 0.9481 0.5228 1.0
H H7 2 0.2741 0.0581 0.2725 1.0
H H8 2 0.3672 0.6542 0.2485 1.0
H H9 2 0.4824 0.7928 0.4490 1.0
H H10 2 0.4990 0.4048 0.3443 1.0
C C11 2 0.0735 0.4224 0.7012 1.0
C C12 2 0.0870 0.4798 0.8267 1.0
C C13 2 0.1957 0.0090 0.1951 1.0
C C14 2 0.2186 0.9267 0.7072 1.0
C C15 2 0.2285 0.4671 0.6395 1.0
C C16 2 0.2588 0.5812 0.8850 1.0
C C17 2 0.2880 0.0077 0.8279 1.0
C C18 2 0.3042 0.0020 0.6038 1.0
C C19 2 0.4001 0.5678 0.6983 1.0
C C20 2 0.4145 0.6266 0.8252 1.0
C C21 2 0.4398 0.2665 0.0796 1.0
C C22 2 0.4420 0.1660 0.8459 1.0
C C23 2 0.4599 0.1583 0.6207 1.0
C C24 2 0.4707 0.7589 0.2594 1.0
C C25 2 0.4851 0.7459 0.0277 1.0
S S26 2 0.2067 0.1849 0.0944 1.0
Cl Cl27 2 0.2019 0.3940 0.4801 1.0
O O28 2 0.1790 0.3206 0.1749 1.0
O O29 2 0.3004 0.6547 0.0077 1.0
]
|
[0.259,0.289,0.373,0.294,0.27,0.519,0.236,0.527,0.273,0.403,0.529,0.266,0.445,0.539,0.585,0.221,0.339,0.365,0.344,0.878,1.0,0.582,0.438,0.312,0.274,0.243,0.242,0.237,0.223,0.219,0.21,0.206,0.184,0.183,0.18,0.179,0.174,0.17,0.163,0.162]
|
COD
|
2223557
|
C20H19Cl3O6
|
data_[H76C80Cl12O24]
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
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 [7.7706]
_cell_length_b [11.0374]
_cell_length_c [23.9428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C20(ClO2)3]
_chemical_formula_sum '[H76 C80 Cl12 O24]'
_cell_volume [2039.4540]
_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 0.0106 0.0658 0.5886 1.0
H H1 4 0.0282 0.6101 0.7691 1.0
H H2 4 0.0933 0.0015 0.7199 1.0
H H3 4 0.1305 0.5191 0.9587 1.0
H H4 4 0.1529 0.1348 0.7104 1.0
H H5 4 0.1706 0.5862 0.4376 1.0
H H6 4 0.1853 0.5964 0.9087 1.0
H H7 4 0.1876 0.7163 0.4639 1.0
H H8 4 0.2197 0.6829 0.3238 1.0
H H9 4 0.2337 0.6347 0.2629 1.0
H H10 4 0.2950 0.2497 0.0639 1.0
H H11 4 0.2988 0.0172 0.8579 1.0
H H12 4 0.3412 0.5995 0.8148 1.0
H H13 4 0.3543 0.6406 0.4568 1.0
H H14 4 0.3960 0.0510 0.5451 1.0
H H15 4 0.4005 0.6457 0.3062 1.0
H H16 4 0.4611 0.1052 0.6630 1.0
H H17 4 0.4650 0.1280 0.5093 1.0
H H18 4 0.4690 0.5033 0.7947 1.0
C C19 4 0.0029 0.2366 0.8448 1.0
C C20 4 0.0090 0.6613 0.1227 1.0
C C21 4 0.0900 0.0834 0.7332 1.0
C C22 4 0.1058 0.5362 0.9192 1.0
C C23 4 0.1253 0.0776 0.3862 1.0
C C24 4 0.1547 0.2068 0.8226 1.0
C C25 4 0.1710 0.0893 0.7931 1.0
C C26 4 0.1823 0.5969 0.6207 1.0
C C27 4 0.2058 0.0268 0.1273 1.0
C C28 4 0.2062 0.6542 0.5701 1.0
C C29 4 0.2317 0.5828 0.5228 1.0
C C30 4 0.2365 0.6364 0.4650 1.0
C C31 4 0.2405 0.0985 0.0819 1.0
C C32 4 0.2414 0.7134 0.0683 1.0
C C33 4 0.2461 0.0418 0.0300 1.0
C C34 4 0.2522 0.5005 0.3213 1.0
C C35 4 0.2761 0.1033 0.3624 1.0
C C36 4 0.2789 0.6273 0.3018 1.0
C C37 4 0.2912 0.2104 0.3322 1.0
C C38 4 0.4431 0.5522 0.8258 1.0
Cl Cl39 4 0.1956 0.0940 0.1915 1.0
Cl Cl40 4 0.2749 0.1343 0.9731 1.0
Cl Cl41 4 0.4862 0.2432 0.3077 1.0
O O42 4 0.1418 0.6613 0.6665 1.0
O O43 4 0.1620 0.6338 0.1006 1.0
O O44 4 0.2591 0.2175 0.0912 1.0
O O45 4 0.3465 0.6703 0.0411 1.0
O O46 4 0.3826 0.1121 0.5300 1.0
O O47 4 0.4134 0.0248 0.3721 1.0
]
|
[0.256,0.278,0.221,0.486,0.279,0.121,0.406,0.369,0.226,0.27,0.272,0.317,0.473,0.446,0.376,0.289,0.307,0.374,0.538,0.617,1.0,0.84,0.556,0.52,0.494,0.424,0.422,0.411,0.376,0.368,0.368,0.357,0.347,0.325,0.325,0.319,0.318,0.313,0.277,0.273]
|
COD
|
2228293
|
C10H13Br2N
|
data_[H104C80Br16N8]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5660]
_cell_length_b [4.6083]
_cell_length_c [29.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C10Br2N]
_chemical_formula_sum '[H104 C80 Br16 N8]'
_cell_volume [2320.9167]
_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 0.0231 0.2094 0.9423 1.0
H H1 8 0.0637 0.1931 0.1204 1.0
H H2 8 0.0648 0.4084 0.9102 1.0
H H3 8 0.0765 0.1566 0.0251 1.0
H H4 8 0.0818 0.4005 0.4845 1.0
H H5 8 0.1029 0.1160 0.9293 1.0
H H6 8 0.1253 0.4470 0.5723 1.0
H H7 8 0.1596 0.0851 0.0153 1.0
H H8 8 0.1616 0.4966 0.4718 1.0
H H9 8 0.1649 0.4470 0.7330 1.0
H H10 8 0.2086 0.4862 0.0620 1.0
H H11 8 0.2141 0.3782 0.8912 1.0
H H12 8 0.2487 0.4665 0.7302 1.0
C C13 8 0.0722 0.2778 0.9363 1.0
C C14 8 0.1122 0.1137 0.1300 1.0
C C15 8 0.1123 0.4328 0.9782 1.0
C C16 8 0.1219 0.0818 0.6664 1.0
C C17 8 0.1253 0.2421 0.0208 1.0
C C18 8 0.1598 0.3986 0.0661 1.0
C C19 8 0.1728 0.1955 0.1074 1.0
C C20 8 0.1939 0.2123 0.6827 1.0
C C21 8 0.2438 0.0724 0.1231 1.0
C C22 8 0.2466 0.3776 0.3404 1.0
Br Br23 8 0.0362 0.1899 0.6948 1.0
Br Br24 8 0.1463 0.2224 0.3204 1.0
N N25 8 0.2037 0.3983 0.7199 1.0
]
|
[0.276,0.303,0.206,0.995,0.339,0.672,0.719,0.565,0.743,0.98,0.524,0.439,0.227,0.248,0.498,0.695,0.793,0.287,0.346,0.84,1.0,0.724,0.701,0.697,0.552,0.55,0.534,0.514,0.511,0.501,0.435,0.393,0.358,0.323,0.296,0.278,0.271,0.27,0.266,0.243]
|
COD
|
2219777
|
C14H13N7
|
data_[H52C56N28]
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 [9.5781]
_cell_length_b [9.3543]
_cell_length_c [17.5182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13(C2N)7]
_chemical_formula_sum '[H52 C56 N28]'
_cell_volume [1418.9893]
_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 0.0343 0.1040 0.7873 1.0
H H1 4 0.1098 0.6030 0.4398 1.0
H H2 4 0.1272 0.0830 0.5422 1.0
H H3 4 0.1520 0.6520 0.9720 1.0
H H4 4 0.2000 0.0910 0.2650 1.0
H H5 4 0.2097 0.7320 0.7817 1.0
H H6 4 0.2587 0.5770 0.2047 1.0
H H7 4 0.2831 0.1790 0.0380 1.0
H H8 4 0.3019 0.0260 0.9079 1.0
H H9 4 0.3990 0.2140 0.3720 1.0
H H10 4 0.4055 0.0750 0.5285 1.0
H H11 4 0.4550 0.6190 0.6720 1.0
H H12 4 0.4980 0.1040 0.7000 1.0
C C13 4 0.0032 0.6841 0.6824 1.0
C C14 4 0.0582 0.1815 0.4346 1.0
C C15 4 0.1377 0.7437 0.2228 1.0
C C16 4 0.1651 0.6351 0.1796 1.0
C C17 4 0.2024 0.6459 0.4419 1.0
C C18 4 0.2283 0.7119 0.9619 1.0
C C19 4 0.2714 0.1603 0.2536 1.0
C C20 4 0.2978 0.2253 0.5612 1.0
C C21 4 0.3111 0.5767 0.4246 1.0
C C22 4 0.3333 0.2345 0.6539 1.0
C C23 4 0.3797 0.2328 0.3161 1.0
C C24 4 0.4441 0.1561 0.7137 1.0
C C25 4 0.4533 0.7219 0.9487 1.0
C C26 4 0.4679 0.1738 0.7982 1.0
N N27 4 0.0696 0.5997 0.1007 1.0
N N28 4 0.0975 0.2131 0.8966 1.0
N N29 4 0.1525 0.1522 0.5160 1.0
N N30 4 0.2442 0.1738 0.1717 1.0
N N31 4 0.3537 0.6426 0.9667 1.0
N N32 4 0.4175 0.1542 0.5453 1.0
N N33 4 0.4364 0.6402 0.4255 1.0
]
|
[0.535,0.546,0.165,0.405,0.233,0.124,0.36,0.456,0.392,0.245,0.345,0.327,0.588,0.928,0.481,0.277,0.333,0.618,0.249,0.302,1.0,0.949,0.86,0.854,0.776,0.732,0.703,0.67,0.642,0.626,0.603,0.579,0.578,0.534,0.523,0.519,0.499,0.496,0.466,0.449]
|
COD
|
2300384
|
C13H10O
|
data_[H40C52O4]
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 [7.9790]
_cell_length_b [10.2740]
_cell_length_c [12.1030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C13O]
_chemical_formula_sum '[H40 C52 O4]'
_cell_volume [992.1585]
_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 0.0023 0.0848 0.9128 1.0
H H1 4 0.0357 0.9126 0.7719 1.0
H H2 4 0.0548 0.6971 0.1854 1.0
H H3 4 0.1081 0.4615 0.1554 1.0
H H4 4 0.1206 0.5524 0.9602 1.0
H H5 4 0.1434 0.2986 0.4909 1.0
H H6 4 0.1517 0.0664 0.0894 1.0
H H7 4 0.1676 0.3178 0.9856 1.0
H H8 4 0.1678 0.8073 0.3506 1.0
H H9 4 0.1714 0.1241 0.6296 1.0
C C10 4 0.0802 0.0018 0.9299 1.0
C C11 4 0.0984 0.9063 0.8506 1.0
C C12 4 0.1252 0.6424 0.2456 1.0
C C13 4 0.1530 0.5096 0.2288 1.0
C C14 4 0.1639 0.9915 0.0293 1.0
C C15 4 0.1903 0.7042 0.3386 1.0
C C16 4 0.1935 0.4980 0.8995 1.0
C C17 4 0.1980 0.7961 0.8721 1.0
C C18 4 0.2196 0.3660 0.9145 1.0
C C19 4 0.2197 0.2143 0.4732 1.0
C C20 4 0.2205 0.6997 0.7817 1.0
C C21 4 0.2361 0.1168 0.5513 1.0
C C22 4 0.2438 0.4389 0.3071 1.0
O O23 4 0.2110 0.7343 0.6856 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2015041
|
C6H6Cl2CuN4
|
data_[Cu2H12C12N8Cl4]
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]
_cell_length_a [3.8671]
_cell_length_b [14.8937]
_cell_length_c [7.6363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CuH6C6(N2Cl)2]
_chemical_formula_sum '[Cu2 H12 C12 N8 Cl4]'
_cell_volume [438.8783]
_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 0.3637 0.8614 0.6390 1.0
H H1 2 0.1154 0.1628 0.4192 1.0
H H2 2 0.1502 0.9267 0.0299 1.0
H H3 2 0.1604 0.2514 0.9005 1.0
H H4 2 0.3380 0.1275 0.7196 1.0
H H5 2 0.3724 0.5520 0.5795 1.0
H H6 2 0.4606 0.0630 0.1076 1.0
C C7 2 0.0498 0.8069 0.3117 1.0
C C8 2 0.0925 0.1984 0.5178 1.0
C C9 2 0.2134 0.8932 0.2766 1.0
C C10 2 0.2140 0.1785 0.6838 1.0
C C11 2 0.4100 0.0157 0.1810 1.0
C C12 2 0.4990 0.0099 0.3543 1.0
N N13 2 0.0701 0.7804 0.4796 1.0
N N14 2 0.1181 0.2476 0.7888 1.0
N N15 2 0.2332 0.9406 0.1335 1.0
N N16 2 0.3698 0.9325 0.4157 1.0
Cl Cl17 2 0.2257 0.4545 0.2329 1.0
Cl Cl18 2 0.3741 0.7598 0.8595 1.0
]
|
[0.385,0.361,0.259,0.259,0.493,0.463,0.728,0.764,0.57,0.57,0.371,0.302,0.287,0.549,0.488,0.531,0.458,0.388,0.4,0.861,1.0,0.996,0.986,0.963,0.542,0.526,0.511,0.511,0.485,0.475,0.431,0.408,0.405,0.374,0.37,0.369,0.369,0.348,0.338,0.337]
|
COD
|
2207344
|
C16H16N4O3
|
data_[H64C64N16O12]
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 [9.0013]
_cell_length_b [10.5217]
_cell_length_c [17.6299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C16N4O3]
_chemical_formula_sum '[H64 C64 N16 O12]'
_cell_volume [1588.7260]
_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 0.0584 0.0659 0.8517 1.0
H H1 4 0.0977 0.6364 0.8702 1.0
H H2 4 0.1392 0.2012 0.1797 1.0
H H3 4 0.1510 0.5439 0.8133 1.0
H H4 4 0.1881 0.0579 0.1929 1.0
H H5 4 0.2265 0.1362 0.1256 1.0
H H6 4 0.2410 0.0734 0.5933 1.0
H H7 4 0.2578 0.0114 0.4486 1.0
H H8 4 0.2791 0.1974 0.8984 1.0
H H9 4 0.3267 0.2160 0.9910 1.0
H H10 4 0.3492 0.6177 0.9626 1.0
H H11 4 0.3867 0.5136 0.9075 1.0
H H12 4 0.4163 0.5944 0.3472 1.0
H H13 4 0.4305 0.1324 0.9537 1.0
H H14 4 0.4498 0.1646 0.6884 1.0
H H15 4 0.4627 0.5812 0.6850 1.0
C C16 4 0.0004 0.5857 0.4034 1.0
C C17 4 0.0909 0.0145 0.8967 1.0
C C18 4 0.1012 0.7133 0.0621 1.0
C C19 4 0.1517 0.1236 0.1537 1.0
C C20 4 0.1689 0.7254 0.2624 1.0
C C21 4 0.1868 0.6073 0.8550 1.0
C C22 4 0.1999 0.6285 0.5272 1.0
C C23 4 0.2042 0.5649 0.1639 1.0
C C24 4 0.2321 0.0424 0.9557 1.0
C C25 4 0.2524 0.6169 0.2401 1.0
C C26 4 0.2761 0.0395 0.6445 1.0
C C27 4 0.3055 0.5519 0.9245 1.0
C C28 4 0.3255 0.1574 0.9491 1.0
C C29 4 0.3799 0.5606 0.2960 1.0
C C30 4 0.4008 0.0938 0.7014 1.0
C C31 4 0.4529 0.0442 0.7768 1.0
N N32 4 0.0066 0.2388 0.5064 1.0
N N33 4 0.0598 0.6562 0.4708 1.0
N N34 4 0.2274 0.7134 0.5865 1.0
N N35 4 0.2882 0.5290 0.5207 1.0
O O36 4 0.0356 0.7452 0.7290 1.0
O O37 4 0.0746 0.6123 0.1037 1.0
O O38 4 0.2583 0.7135 0.8263 1.0
]
|
[0.308,0.296,0.261,0.115,0.29,0.259,0.249,0.253,0.454,0.237,0.22,0.334,0.199,0.136,0.23,0.637,0.572,0.293,0.172,0.462,1.0,0.631,0.622,0.454,0.335,0.273,0.25,0.247,0.243,0.242,0.241,0.21,0.205,0.197,0.195,0.17,0.168,0.164,0.155,0.144]
|
COD
|
2211472
|
C20H19N3OS
|
data_[H38C40S2N6O2]
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 [P-1]
_cell_length_a [9.7106]
_cell_length_b [10.1139]
_cell_length_c [10.5568]
_cell_angle_alpha [104.9280]
_cell_angle_beta [115.9880]
_cell_angle_gamma [91.5570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C20SN3O]
_chemical_formula_sum '[H38 C40 S2 N6 O2]'
_cell_volume [888.7317]
_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 0.0083 0.8052 0.2085 1.0
H H1 2 0.0250 0.2992 0.9439 1.0
H H2 2 0.0304 0.9341 0.6809 1.0
H H3 2 0.0337 0.6342 0.3446 1.0
H H4 2 0.0410 0.5345 0.2075 1.0
H H5 2 0.0763 0.5094 0.7398 1.0
H H6 2 0.1163 0.9061 0.5058 1.0
H H7 2 0.1467 0.2040 0.9331 1.0
H H8 2 0.1904 0.2952 0.6762 1.0
H H9 2 0.1991 0.5247 0.0389 1.0
H H10 2 0.2145 0.3426 0.2472 1.0
H H11 2 0.2243 0.1175 0.2498 1.0
H H12 2 0.3142 0.5395 0.9739 1.0
H H13 2 0.3148 0.5216 0.4665 1.0
H H14 2 0.3297 0.4321 0.0613 1.0
H H15 2 0.3313 0.0663 0.4720 1.0
H H16 2 0.3510 0.8376 0.5441 1.0
H H17 2 0.4266 0.4711 0.6889 1.0
H H18 2 0.4941 0.2115 0.2392 1.0
C C19 2 0.0263 0.4328 0.7505 1.0
C C20 2 0.0709 0.2560 0.8828 1.0
C C21 2 0.1255 0.9055 0.6981 1.0
C C22 2 0.1484 0.3658 0.8517 1.0
C C23 2 0.1780 0.8886 0.5944 1.0
C C24 2 0.2194 0.8785 0.8300 1.0
C C25 2 0.2579 0.4756 0.9946 1.0
C C26 2 0.2586 0.3230 0.3369 1.0
C C27 2 0.2638 0.1887 0.3384 1.0
C C28 2 0.3184 0.4301 0.4677 1.0
C C29 2 0.3189 0.8467 0.6165 1.0
C C30 2 0.3274 0.1578 0.4709 1.0
C C31 2 0.3565 0.8403 0.0737 1.0
C C32 2 0.3624 0.8349 0.8546 1.0
C C33 2 0.3683 0.2556 0.8253 1.0
C C34 2 0.3835 0.3999 0.6001 1.0
C C35 2 0.3844 0.2634 0.6002 1.0
C C36 2 0.4094 0.8172 0.2148 1.0
C C37 2 0.4117 0.8183 0.7459 1.0
C C38 2 0.4407 0.8130 0.9969 1.0
S S39 2 0.1809 0.8918 0.9791 1.0
N N40 2 0.2324 0.3025 0.7688 1.0
N N41 2 0.4199 0.2336 0.9536 1.0
N N42 2 0.4472 0.2328 0.7398 1.0
O O43 2 0.3436 0.8351 0.2917 1.0
]
|
[0.25,0.308,0.31,0.347,0.204,0.242,0.229,0.222,0.163,0.259,0.556,0.229,0.386,0.191,0.585,0.218,0.511,0.358,0.468,0.613,1.0,0.319,0.279,0.272,0.233,0.206,0.192,0.183,0.158,0.149,0.135,0.128,0.128,0.126,0.126,0.125,0.116,0.114,0.114,0.106]
|
COD
|
1549721
|
C19H16O5
|
data_[H64C76O20]
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 [4.6852]
_cell_length_b [17.5786]
_cell_length_c [18.8573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16C19O5]
_chemical_formula_sum '[H64 C76 O20]'
_cell_volume [1553.0732]
_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 0.0120 0.4441 0.7835 1.0
H H1 4 0.0120 0.8664 0.0928 1.0
H H2 4 0.0560 0.7035 0.8239 1.0
H H3 4 0.0600 0.1392 0.2687 1.0
H H4 4 0.0740 0.5880 0.6227 1.0
H H5 4 0.0750 0.7546 0.9390 1.0
H H6 4 0.1030 0.8856 0.2120 1.0
H H7 4 0.1130 0.1620 0.8680 1.0
H H8 4 0.1140 0.0842 0.1580 1.0
H H9 4 0.1370 0.3548 0.0326 1.0
H H10 4 0.1420 0.8516 0.6379 1.0
H H11 4 0.1430 0.7245 0.5402 1.0
H H12 4 0.1590 0.4829 0.2251 1.0
H H13 4 0.1690 0.9970 0.4770 1.0
H H14 4 0.2240 0.6630 0.6500 1.0
H H15 4 0.2470 0.2551 0.7655 1.0
C C16 4 0.0131 0.1477 0.0705 1.0
C C17 4 0.0415 0.4177 0.3109 1.0
C C18 4 0.0556 0.0396 0.4614 1.0
C C19 4 0.0567 0.2762 0.5982 1.0
C C20 4 0.0571 0.4942 0.8817 1.0
C C21 4 0.0689 0.2465 0.6662 1.0
C C22 4 0.0719 0.6631 0.1987 1.0
C C23 4 0.0807 0.6428 0.6190 1.0
C C24 4 0.0818 0.6312 0.1307 1.0
C C25 4 0.0962 0.4054 0.3823 1.0
C C26 4 0.1005 0.0672 0.3900 1.0
C C27 4 0.1065 0.4835 0.8095 1.0
C C28 4 0.1359 0.5719 0.9942 1.0
C C29 4 0.1644 0.6658 0.5455 1.0
C C30 4 0.1946 0.4723 0.2747 1.0
C C31 4 0.1987 0.5524 0.9194 1.0
C C32 4 0.2221 0.1077 0.1181 1.0
C C33 4 0.2302 0.3377 0.5820 1.0
C C34 4 0.2464 0.7227 0.2167 1.0
O O35 4 0.0337 0.1278 0.0030 1.0
O O36 4 0.1284 0.9496 0.5807 1.0
O O37 4 0.1532 0.6940 0.4061 1.0
O O38 4 0.2034 0.3668 0.5144 1.0
O O39 4 0.2220 0.9610 0.8494 1.0
]
|
[0.275,0.275,0.29,0.29,0.248,0.209,0.27,0.286,0.261,0.261,0.239,0.314,0.428,0.314,0.536,0.166,0.327,0.327,0.193,0.198,1.0,1.0,0.624,0.613,0.417,0.405,0.377,0.367,0.355,0.354,0.308,0.307,0.303,0.303,0.301,0.26,0.243,0.241,0.239,0.218]
|
COD
|
2233564
|
C5H16Cd2Cl6N2O
|
data_[Cd8H64C20N8Cl24O4]
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
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 [12.1907]
_cell_length_b [6.8088]
_cell_length_c [21.4590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd2H16C5N2Cl6O]
_chemical_formula_sum '[Cd8 H64 C20 N8 Cl24 O4]'
_cell_volume [1534.3883]
_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 0.3231 0.5980 0.9173 1.0
Cd Cd1 4 0.3539 0.1003 0.0197 1.0
H H2 4 0.0166 0.7194 0.1298 1.0
H H3 4 0.0460 0.6970 0.4519 1.0
H H4 4 0.0463 0.0750 0.6901 1.0
H H5 4 0.0630 0.1620 0.0509 1.0
H H6 4 0.0822 0.5961 0.2462 1.0
H H7 4 0.0966 0.0199 0.5900 1.0
H H8 4 0.1493 0.6670 0.0847 1.0
H H9 4 0.1562 0.7141 0.6857 1.0
H H10 4 0.2276 0.2416 0.1881 1.0
H H11 4 0.2346 0.1453 0.7903 1.0
H H12 4 0.2905 0.5407 0.2873 1.0
H H13 4 0.3086 0.0607 0.6318 1.0
H H14 4 0.3380 0.6072 0.1883 1.0
H H15 4 0.4147 0.1712 0.2947 1.0
H H16 4 0.4475 0.2136 0.2341 1.0
H H17 4 0.4727 0.1255 0.7921 1.0
C C18 4 0.1032 0.6733 0.1608 1.0
C C19 4 0.1068 0.5298 0.2152 1.0
C C20 4 0.2803 0.5001 0.1621 1.0
C C21 4 0.2843 0.1493 0.7153 1.0
C C22 4 0.4169 0.2299 0.7634 1.0
N N23 4 0.1495 0.5786 0.1159 1.0
N N24 4 0.2363 0.0550 0.7601 1.0
Cl Cl25 4 0.1730 0.0362 0.2952 1.0
Cl Cl26 4 0.1974 0.5761 0.4026 1.0
Cl Cl27 4 0.2271 0.0716 0.4843 1.0
Cl Cl28 4 0.2550 0.5235 0.5907 1.0
Cl Cl29 4 0.4571 0.7478 0.8649 1.0
Cl Cl30 4 0.4855 0.2464 0.9583 1.0
O O31 4 0.0086 0.2486 0.0406 1.0
]
|
[0.629,0.447,0.74,0.368,0.63,0.334,0.321,0.34,0.733,0.791,0.826,0.532,0.811,0.627,0.564,0.291,0.992,0.275,0.18,0.912,1.0,0.934,0.724,0.72,0.585,0.573,0.53,0.491,0.477,0.462,0.461,0.43,0.41,0.385,0.385,0.381,0.369,0.359,0.352,0.333]
|
COD
|
2201184
|
C16H17NO
|
data_[H68C64N4O4]
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 [8.9766]
_cell_length_b [12.3744]
_cell_length_c [12.4145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H17C16NO]
_chemical_formula_sum '[H68 C64 N4 O4]'
_cell_volume [1379.0031]
_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 0.0230 0.0562 0.6750 1.0
H H1 4 0.0397 0.7690 0.9560 1.0
H H2 4 0.0637 0.9944 0.4851 1.0
H H3 4 0.0748 0.1727 0.8115 1.0
H H4 4 0.0807 0.4525 0.4026 1.0
H H5 4 0.0888 0.7024 0.1416 1.0
H H6 4 0.1034 0.8766 0.8158 1.0
H H7 4 0.1222 0.4881 0.1919 1.0
H H8 4 0.1294 0.7645 0.4492 1.0
H H9 4 0.1307 0.5461 0.4796 1.0
H H10 4 0.1656 0.1377 0.1014 1.0
H H11 4 0.1676 0.2446 0.1691 1.0
H H12 4 0.1844 0.7998 0.6188 1.0
H H13 4 0.1953 0.0086 0.3282 1.0
H H14 4 0.2267 0.5582 0.7353 1.0
H H15 4 0.2286 0.4500 0.6697 1.0
H H16 4 0.2466 0.4595 0.4413 1.0
C C17 4 0.0990 0.1066 0.6664 1.0
C C18 4 0.1207 0.8155 0.9626 1.0
C C19 4 0.1316 0.1751 0.7489 1.0
C C20 4 0.1419 0.0435 0.4800 1.0
C C21 4 0.1584 0.8793 0.8792 1.0
C C22 4 0.1606 0.5007 0.4207 1.0
C C23 4 0.1689 0.7496 0.1475 1.0
C C24 4 0.1775 0.1101 0.5688 1.0
C C25 4 0.1816 0.2720 0.0082 1.0
C C26 4 0.1977 0.5698 0.3247 1.0
C C27 4 0.2021 0.8177 0.0599 1.0
C C28 4 0.2102 0.2079 0.1084 1.0
C C29 4 0.2180 0.5066 0.2208 1.0
C C30 4 0.2185 0.6760 0.3318 1.0
C C31 4 0.2217 0.0509 0.3871 1.0
C C32 4 0.2496 0.7499 0.2411 1.0
N N33 4 0.2095 0.7294 0.4343 1.0
O O34 4 0.0643 0.3215 0.9942 1.0
]
|
[0.22,0.209,0.284,0.252,0.157,0.159,0.251,0.32,0.247,0.264,0.158,0.391,0.209,0.471,0.376,0.571,0.336,0.339,0.341,0.378,1.0,0.305,0.293,0.228,0.169,0.167,0.136,0.123,0.12,0.114,0.104,0.09,0.083,0.083,0.07,0.068,0.062,0.059,0.057,0.057]
|
COD
|
1546656
|
C16H10O4
|
data_[H20C32O8]
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 [6.9243]
_cell_length_b [7.7262]
_cell_length_c [11.8168]
_cell_angle_alpha [84.5500]
_cell_angle_beta [81.8520]
_cell_angle_gamma [83.0230]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5(C4O)2]
_chemical_formula_sum '[H20 C32 O8]'
_cell_volume [619.2174]
_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 0.0060 0.3420 0.6070 1.0
H H1 2 0.0230 0.0540 0.2680 1.0
H H2 2 0.0790 0.8000 0.5650 1.0
H H3 2 0.1750 0.8790 0.9840 1.0
H H4 2 0.2100 0.7150 0.8290 1.0
H H5 2 0.2110 0.7570 0.1680 1.0
H H6 2 0.2690 0.4520 0.2020 1.0
H H7 2 0.2890 0.2720 0.0468 1.0
H H8 2 0.3660 0.0000 0.2090 1.0
H H9 2 0.4010 0.9160 0.6880 1.0
C C10 2 0.0571 0.1800 0.4075 1.0
C C11 2 0.1219 0.0933 0.3096 1.0
C C12 2 0.1396 0.3199 0.5747 1.0
C C13 2 0.1929 0.2336 0.4702 1.0
C C14 2 0.2067 0.7629 0.9973 1.0
C C15 2 0.2200 0.6603 0.9046 1.0
C C16 2 0.2213 0.6844 0.1056 1.0
C C17 2 0.2497 0.4802 0.9232 1.0
C C18 2 0.2511 0.5072 0.1240 1.0
C C19 2 0.2662 0.4030 0.0328 1.0
C C20 2 0.2680 0.3639 0.8287 1.0
C C21 2 0.2792 0.3634 0.6299 1.0
C C22 2 0.3198 0.0596 0.2731 1.0
C C23 2 0.3916 0.1973 0.4307 1.0
C C24 2 0.4569 0.1110 0.3327 1.0
C C25 2 0.4882 0.3301 0.5878 1.0
O O26 2 0.2373 0.4569 0.7265 1.0
O O27 2 0.3022 0.2087 0.8358 1.0
O O28 2 0.3793 0.6280 0.3690 1.0
O O29 2 0.4665 0.7532 0.5116 1.0
]
|
[0.321,0.278,0.33,0.314,0.29,0.292,0.213,0.217,0.379,0.159,0.305,0.129,0.332,0.536,0.228,0.487,0.613,0.375,0.598,0.438,1.0,0.666,0.448,0.423,0.347,0.341,0.32,0.29,0.199,0.188,0.184,0.184,0.176,0.173,0.169,0.152,0.149,0.134,0.134,0.129]
|
COD
|
2223006
|
C40H42N4O6PdS2
|
data_[H168Pd4C160S8N16O24]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [23.8180]
_cell_length_b [17.4359]
_cell_length_c [9.3341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [H42PdC40S2(N2O3)2]
_chemical_formula_sum '[H168 Pd4 C160 S8 N16 O24]'
_cell_volume [3876.3422]
_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 0.0079 0.1461 0.6790 1.0
H H1 8 0.0190 0.1092 0.1632 1.0
H H2 8 0.0401 0.6982 0.5670 1.0
H H3 8 0.0451 0.5043 0.0629 1.0
H H4 8 0.0569 0.1264 0.4093 1.0
H H5 8 0.0691 0.0572 0.7649 1.0
H H6 8 0.0701 0.5172 0.3887 1.0
H H7 8 0.0993 0.5256 0.5385 1.0
H H8 8 0.1175 0.2462 0.5559 1.0
H H9 8 0.1256 0.2378 0.3899 1.0
H H10 8 0.1332 0.0871 0.1605 1.0
H H11 8 0.1506 0.6923 0.5634 1.0
H H12 8 0.1620 0.0064 0.1547 1.0
H H13 8 0.1637 0.1115 0.9252 1.0
H H14 8 0.1779 0.2357 0.4918 1.0
H H15 8 0.1932 0.0314 0.9217 1.0
H H16 8 0.1973 0.5166 0.8875 1.0
H H17 8 0.1981 0.6544 0.1694 1.0
H H18 8 0.2076 0.1132 0.5847 1.0
H H19 8 0.2221 0.0952 0.2523 1.0
H H20 8 0.2295 0.6360 0.6516 1.0
Pd Pd21 4 0.0942 0.7500 0.2500 1.0
C C22 8 0.0099 0.1383 0.7774 1.0
C C23 8 0.0173 0.1154 0.0644 1.0
C C24 8 0.0184 0.6686 0.5055 1.0
C C25 8 0.0467 0.0847 0.8285 1.0
C C26 8 0.0510 0.0710 0.9755 1.0
C C27 8 0.0781 0.0190 0.4681 1.0
C C28 8 0.0854 0.0978 0.4516 1.0
C C29 8 0.0896 0.0107 0.0364 1.0
C C30 8 0.1202 0.5246 0.9691 1.0
C C31 8 0.1331 0.1344 0.4956 1.0
C C32 8 0.1391 0.2217 0.4820 1.0
C C33 8 0.1431 0.0449 0.0976 1.0
C C34 8 0.1682 0.0117 0.5722 1.0
C C35 8 0.1744 0.0900 0.5550 1.0
C C36 8 0.1768 0.6727 0.4992 1.0
C C37 8 0.1831 0.0739 0.9835 1.0
C C38 8 0.2044 0.6503 0.2675 1.0
C C39 8 0.2241 0.6391 0.5530 1.0
C C40 8 0.2358 0.1094 0.0402 1.0
C C41 8 0.2473 0.1152 0.1860 1.0
S S42 8 0.1104 0.6244 0.9311 1.0
N N43 8 0.0236 0.6803 0.3633 1.0
N N44 8 0.1661 0.6789 0.3576 1.0
O O45 8 0.0770 0.6297 0.8087 0.7
O O46 8 0.0941 0.6598 0.0645 1.0
O O47 8 0.1664 0.6534 0.8914 1.0
O O48 8 0.0470 0.6210 0.8760 0.3
]
|
[0.082,0.14,0.46,0.434,0.465,0.833,0.489,0.635,0.366,0.165,0.572,0.172,0.234,0.622,0.356,0.49,0.759,0.163,0.567,0.677,1.0,0.839,0.796,0.744,0.636,0.609,0.605,0.557,0.554,0.552,0.488,0.476,0.44,0.429,0.411,0.405,0.4,0.397,0.397,0.372]
|
COD
|
2228146
|
C10H9ClN2O6
|
data_[H18C20N4Cl2O12]
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 [4.7030]
_cell_length_b [10.7830]
_cell_length_c [12.7340]
_cell_angle_alpha [69.4830]
_cell_angle_beta [87.7500]
_cell_angle_gamma [89.6100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C10N2ClO6]
_chemical_formula_sum '[H18 C20 N4 Cl2 O12]'
_cell_volume [604.3269]
_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 0.0261 0.1082 0.7108 1.0
H H1 2 0.0665 0.8848 0.8302 1.0
H H2 2 0.0902 0.0155 0.6383 1.0
H H3 2 0.2031 0.1881 0.3658 1.0
H H4 2 0.2316 0.0332 0.9117 1.0
H H5 2 0.3399 0.1034 0.6591 1.0
H H6 2 0.3410 0.5102 0.0839 1.0
H H7 2 0.4320 0.9057 0.9461 1.0
H H8 2 0.4628 0.9599 0.1500 1.0
C C9 2 0.0341 0.6512 0.6401 1.0
C C10 2 0.0431 0.5351 0.1953 1.0
C C11 2 0.1009 0.5203 0.7020 1.0
C C12 2 0.1650 0.2777 0.3222 1.0
C C13 2 0.1679 0.0513 0.6922 1.0
C C14 2 0.2407 0.9393 0.7970 1.0
C C15 2 0.2462 0.4683 0.1547 1.0
C C16 2 0.3086 0.3388 0.2198 1.0
C C17 2 0.3717 0.9834 0.8837 1.0
C C18 2 0.4638 0.7312 0.8241 1.0
N N19 2 0.0218 0.3277 0.8752 1.0
N N20 2 0.1805 0.7201 0.5309 1.0
Cl Cl21 2 0.3526 0.4319 0.6584 1.0
O O22 2 0.1244 0.7588 0.1362 1.0
O O23 2 0.1930 0.6649 0.4623 1.0
O O24 2 0.2157 0.3110 0.9391 1.0
O O25 2 0.2776 0.8303 0.5171 1.0
O O26 2 0.3137 0.6750 0.9057 1.0
O O27 2 0.4518 0.8587 0.7614 1.0
]
|
[0.26,0.292,0.321,0.261,0.38,0.651,0.477,0.36,0.278,0.645,0.349,0.557,0.3,0.444,0.468,0.371,0.521,0.403,0.312,0.207,1.0,0.774,0.593,0.301,0.295,0.292,0.283,0.272,0.205,0.195,0.194,0.181,0.178,0.176,0.173,0.169,0.165,0.161,0.157,0.154]
|
COD
|
2223141
|
C10H12O14Y2
|
data_[Y2H12C10O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [6.6100]
_cell_length_b [7.6890]
_cell_length_c [8.0180]
_cell_angle_alpha [101.5890]
_cell_angle_beta [101.8430]
_cell_angle_gamma [101.4920]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [YH6C5O7]
_chemical_formula_sum '[Y2 H12 C10 O14]'
_cell_volume [378.2165]
_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
[
Y Y0 2 0.4639 0.3777 0.1936 1.0
H H1 2 0.0051 0.2693 0.2189 1.0
H H2 2 0.0271 0.0844 0.7616 1.0
H H3 2 0.0878 0.7800 0.1464 1.0
H H4 2 0.1424 0.8575 0.5132 1.0
H H5 2 0.1573 0.3436 0.3873 1.0
H H6 2 0.2900 0.9814 0.4303 1.0
C C7 2 0.0273 0.8085 0.2460 1.0
C C8 2 0.1559 0.3484 0.7710 1.0
C C9 2 0.2057 0.8578 0.4142 1.0
C C10 2 0.3519 0.7309 0.4166 1.0
C C11 2 0.3783 0.9630 0.9836 1.0
O O12 2 0.1355 0.3063 0.2764 1.0
O O13 2 0.1803 0.4203 0.6480 1.0
O O14 2 0.2800 0.0725 0.0435 1.0
O O15 2 0.2979 0.4094 0.9192 1.0
O O16 2 0.3011 0.7981 0.8991 1.0
O O17 2 0.3798 0.6542 0.2727 1.0
O O18 2 0.4457 0.7118 0.5612 1.0
]
|
[0.261,0.446,0.382,0.479,0.539,0.323,0.157,0.218,0.534,0.319,0.552,0.487,0.59,0.576,0.48,0.525,0.467,0.465,0.358,0.464,1.0,0.812,0.696,0.644,0.625,0.556,0.529,0.465,0.457,0.451,0.436,0.433,0.431,0.418,0.415,0.414,0.403,0.378,0.373,0.372]
|
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