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
|
2213340
|
C19H18N4O3
|
data_[H144C152N32O24]
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 [17.5870]
_cell_length_b [7.2102]
_cell_length_c [28.9730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H18C19N4O3]
_chemical_formula_sum '[H144 C152 N32 O24]'
_cell_volume [3531.6217]
_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 0.0280 0.4570 0.5627 1.0
H H1 8 0.0310 0.3680 0.9213 1.0
H H2 8 0.0485 0.4937 0.1982 1.0
H H3 8 0.0659 0.4059 0.1527 1.0
H H4 8 0.0760 0.0412 0.2571 1.0
H H5 8 0.0762 0.0279 0.5337 1.0
H H6 8 0.0818 0.0792 0.4552 1.0
H H7 8 0.0872 0.4470 0.8357 1.0
H H8 8 0.1054 0.4588 0.2912 1.0
H H9 8 0.1108 0.1540 0.6350 1.0
H H10 8 0.1132 0.3394 0.2042 1.0
H H11 8 0.1160 0.4660 0.9906 1.0
H H12 8 0.1680 0.4507 0.3415 1.0
H H13 8 0.1805 0.1370 0.8015 1.0
H H14 8 0.1884 0.9425 0.5924 1.0
H H15 8 0.1904 0.4132 0.9248 1.0
H H16 8 0.2142 0.3365 0.6798 1.0
H H17 8 0.2489 0.3270 0.7623 1.0
C C18 8 0.0530 0.0099 0.8628 1.0
C C19 8 0.0628 0.3819 0.1848 1.0
C C20 8 0.0769 0.2745 0.3361 1.0
C C21 8 0.0835 0.0398 0.6921 1.0
C C22 8 0.1040 0.0343 0.7416 1.0
C C23 8 0.1117 0.1307 0.3639 1.0
C C24 8 0.1125 0.4497 0.3252 1.0
C C25 8 0.1239 0.0150 0.5260 1.0
C C26 8 0.1245 0.1513 0.6684 1.0
C C27 8 0.1272 0.0462 0.4790 1.0
C C28 8 0.1663 0.1412 0.7681 1.0
C C29 8 0.1850 0.4798 0.5591 1.0
C C30 8 0.1866 0.2598 0.6953 1.0
C C31 8 0.1917 0.9649 0.5614 1.0
C C32 8 0.1990 0.0272 0.4683 1.0
C C33 8 0.2073 0.2544 0.7446 1.0
C C34 8 0.2256 0.0546 0.4253 1.0
C C35 8 0.2334 0.4826 0.9944 1.0
C C36 8 0.2357 0.5526 0.4485 1.0
N N37 8 0.0027 0.2385 0.1834 1.0
N N38 8 0.0180 0.0668 0.1642 1.0
N N39 8 0.1663 0.4786 0.0120 1.0
N N40 8 0.1945 0.1083 0.3822 1.0
O O41 8 0.0238 0.4204 0.9418 1.0
O O42 8 0.0600 0.1702 0.8780 1.0
O O43 8 0.1401 0.4722 0.5846 1.0
]
|
[0.224,0.388,0.233,0.315,0.298,0.317,0.246,0.345,0.37,0.744,0.779,0.976,0.496,0.299,0.532,0.576,0.232,0.423,0.593,0.975,1.0,0.981,0.728,0.395,0.358,0.33,0.298,0.289,0.277,0.247,0.23,0.218,0.21,0.21,0.185,0.184,0.174,0.166,0.162,0.151]
|
COD
|
2230464
|
C16H15NO4
|
data_[H60C64N4O16]
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 [9.3943]
_cell_length_b [6.8946]
_cell_length_c [20.7251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C16NO4]
_chemical_formula_sum '[H60 C64 N4 O16]'
_cell_volume [1341.4918]
_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 0.6960 0.4365 1.0
H H1 4 0.0386 0.0850 0.6723 1.0
H H2 4 0.0792 0.1219 0.2262 1.0
H H3 4 0.0863 0.7109 0.6836 1.0
H H4 4 0.1359 0.6381 0.0817 1.0
H H5 4 0.1409 0.1634 0.4646 1.0
H H6 4 0.2258 0.6113 0.4045 1.0
H H7 4 0.2505 0.6538 0.6933 1.0
H H8 4 0.2770 0.0875 0.2975 1.0
H H9 4 0.3401 0.1450 0.9829 1.0
H H10 4 0.3492 0.0827 0.6029 1.0
H H11 4 0.3954 0.6401 0.2590 1.0
H H12 4 0.3969 0.7090 0.5723 1.0
H H13 4 0.4337 0.1527 0.8139 1.0
H H14 4 0.4619 0.6965 0.3921 1.0
C C15 4 0.1194 0.0983 0.7009 1.0
C C16 4 0.1432 0.2271 0.2331 1.0
C C17 4 0.1608 0.6207 0.9367 1.0
C C18 4 0.1652 0.5601 0.5735 1.0
C C19 4 0.1846 0.7466 0.1751 1.0
C C20 4 0.2018 0.7377 0.1013 1.0
C C21 4 0.2066 0.0695 0.4501 1.0
C C22 4 0.2127 0.5580 0.2100 1.0
C C23 4 0.2571 0.7393 0.4142 1.0
C C24 4 0.2607 0.2065 0.2754 1.0
C C25 4 0.3306 0.5356 0.2523 1.0
C C26 4 0.3475 0.1198 0.4422 1.0
C C27 4 0.3537 0.1392 0.7849 1.0
C C28 4 0.3968 0.7089 0.9066 1.0
C C29 4 0.4081 0.5225 0.0910 1.0
C C30 4 0.4463 0.5186 0.9196 1.0
N N31 4 0.3488 0.6932 0.0858 1.0
O O32 4 0.0248 0.6615 0.9460 1.0
O O33 4 0.0370 0.5125 0.5771 1.0
O O34 4 0.2661 0.0402 0.0532 1.0
O O35 4 0.3964 0.1992 0.9563 1.0
]
|
[0.287,0.385,0.301,0.264,0.303,0.23,0.342,0.23,0.287,0.623,0.409,0.573,0.636,0.755,0.095,0.322,0.346,0.385,0.528,0.264,1.0,0.47,0.328,0.322,0.26,0.216,0.199,0.18,0.172,0.158,0.146,0.145,0.143,0.132,0.123,0.118,0.118,0.096,0.092,0.09]
|
COD
|
2008079
|
C20H16O4
|
data_[H256C320O64]
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 [Fdd2]
_cell_length_a [9.7802]
_cell_length_b [57.3440]
_cell_length_c [10.6263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H4C5O]
_chemical_formula_sum '[H256 C320 O64]'
_cell_volume [5959.6093]
_cell_formula_units_Z [64]
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 0.0108 0.1140 0.5193 1.0
H H1 16 0.0123 0.3455 0.9552 1.0
H H2 16 0.0210 0.4136 0.2529 1.0
H H3 16 0.0220 0.0762 0.8840 1.0
H H4 16 0.0278 0.0747 0.5048 1.0
H H5 16 0.0436 0.0748 0.1484 1.0
H H6 16 0.0471 0.2209 0.4726 1.0
H H7 16 0.0552 0.2902 0.7417 1.0
H H8 16 0.0592 0.1559 0.5870 1.0
H H9 16 0.0646 0.4842 0.8833 1.0
H H10 16 0.0798 0.1760 0.4890 1.0
H H11 16 0.0919 0.2285 0.0864 1.0
H H12 16 0.0995 0.2923 0.6007 1.0
H H13 16 0.1006 0.2395 0.8317 1.0
H H14 16 0.1105 0.1967 0.9515 1.0
H H15 16 0.1237 0.0194 0.1254 1.0
C C16 16 0.0125 0.2226 0.5536 1.0
C C17 16 0.0307 0.2970 0.6613 1.0
C C18 16 0.0346 0.3231 0.6738 1.0
C C19 16 0.0440 0.2338 0.7685 1.0
C C20 16 0.0485 0.0910 0.1506 1.0
C C21 16 0.0508 0.4234 0.3221 1.0
C C22 16 0.0549 0.3722 0.6927 1.0
C C23 16 0.0591 0.3970 0.6967 1.0
C C24 16 0.0600 0.1390 0.1428 1.0
C C25 16 0.0683 0.1595 0.4992 1.0
C C26 16 0.0723 0.1630 0.1309 1.0
C C27 16 0.0765 0.0302 0.9505 1.0
C C28 16 0.0781 0.4478 0.2741 1.0
C C29 16 0.0791 0.3522 0.3542 1.0
C C30 16 0.0893 0.1074 0.4847 1.0
C C31 16 0.0914 0.2716 0.2948 1.0
C C32 16 0.0942 0.2307 0.6496 1.0
C C33 16 0.0993 0.0839 0.4758 1.0
C C34 16 0.1054 0.2128 0.1208 1.0
C C35 16 0.1244 0.2830 0.0808 1.0
O O36 16 0.0222 0.1576 0.8166 1.0
O O37 16 0.0493 0.0415 0.7326 1.0
O O38 16 0.0582 0.4642 0.4813 1.0
O O39 16 0.0795 0.3761 0.3505 1.0
]
|
[0.485,0.452,0.213,0.244,0.408,0.432,0.277,0.294,0.213,0.201,0.294,0.277,0.452,0.464,0.464,0.516,0.368,0.325,0.464,0.452,1.0,1.0,0.738,0.737,0.554,0.544,0.534,0.514,0.355,0.349,0.304,0.304,0.304,0.303,0.255,0.25,0.195,0.192,0.144,0.135]
|
COD
|
2223520
|
C20H28N4NiO14
|
data_[Ni1H28C20N4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2115]
_cell_length_b [9.3470]
_cell_length_c [10.6322]
_cell_angle_alpha [112.7200]
_cell_angle_beta [108.8300]
_cell_angle_gamma [95.5820]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH28C20(N2O7)2]
_chemical_formula_sum '[Ni1 H28 C20 N4 O14]'
_cell_volume [605.1284]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0126 0.6143 0.7554 1.0
H H2 2 0.0603 0.7560 0.1664 1.0
H H3 2 0.0649 0.8917 0.5984 1.0
H H4 2 0.1004 0.4962 0.9087 1.0
H H5 2 0.1248 0.1693 0.5134 1.0
H H6 2 0.1353 0.0931 0.2806 1.0
H H7 2 0.1865 0.4199 0.4891 1.0
H H8 2 0.2557 0.9298 0.8896 1.0
H H9 2 0.2767 0.1294 0.2294 1.0
H H10 2 0.3117 0.9037 0.3869 1.0
H H11 2 0.3121 0.8912 0.0063 1.0
H H12 2 0.3451 0.5700 0.6019 1.0
H H13 2 0.4126 0.7966 0.5498 1.0
H H14 2 0.4917 0.5894 0.2329 1.0
C C15 2 0.0024 0.5618 0.1850 1.0
C C16 2 0.0533 0.4915 0.2762 1.0
C C17 2 0.2067 0.5786 0.4200 1.0
C C18 2 0.2470 0.7992 0.3604 1.0
C C19 2 0.3064 0.7362 0.4581 1.0
C C20 2 0.3251 0.2817 0.0881 1.0
C C21 2 0.3653 0.1580 0.7958 1.0
C C22 2 0.4240 0.3911 0.0422 1.0
C C23 2 0.4307 0.3354 0.9014 1.0
C C24 2 0.4946 0.5540 0.1391 1.0
N N25 2 0.0966 0.7135 0.2263 1.0
N N26 2 0.2513 0.5155 0.5148 1.0
O O27 2 0.0503 0.1726 0.4349 1.0
O O28 2 0.1454 0.2005 0.0005 1.0
O O29 2 0.1838 0.0546 0.2151 1.0
O O30 2 0.2108 0.8869 0.9348 1.0
O O31 2 0.2586 0.1160 0.6639 1.0
O O32 2 0.4208 0.2824 0.2087 1.0
O O33 2 0.4249 0.0646 0.8488 1.0
]
|
[0.276,0.379,0.365,0.597,0.361,0.495,0.518,0.27,0.498,0.512,0.377,0.495,0.43,0.565,0.382,0.197,0.503,0.459,0.213,0.25,1.0,0.856,0.709,0.706,0.701,0.606,0.593,0.559,0.547,0.524,0.515,0.497,0.471,0.465,0.464,0.445,0.427,0.417,0.415,0.41]
|
COD
|
2211789
|
C19H17NO6
|
data_[H34C38N2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5036]
_cell_length_b [9.6660]
_cell_length_c [12.5090]
_cell_angle_alpha [106.8060]
_cell_angle_beta [93.6800]
_cell_angle_gamma [95.9670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C19NO6]
_chemical_formula_sum '[H34 C38 N2 O12]'
_cell_volume [859.5771]
_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 0.0430 0.1894 0.3001 1.0
H H1 2 0.0638 0.6670 0.8474 1.0
H H2 2 0.0681 0.7525 0.9750 1.0
H H3 2 0.0852 0.4302 0.8122 1.0
H H4 2 0.0909 0.1562 0.8166 1.0
H H5 2 0.2055 0.7074 0.4240 1.0
H H6 2 0.2403 0.7645 0.9120 1.0
H H7 2 0.2415 0.6630 0.1137 1.0
H H8 2 0.2603 0.9766 0.4962 1.0
H H9 2 0.2888 0.2447 0.0758 1.0
H H10 2 0.3213 0.5158 0.0687 1.0
H H11 2 0.3244 0.0047 0.0568 1.0
H H12 2 0.3390 0.8708 0.6619 1.0
H H13 2 0.3763 0.1946 0.6279 1.0
H H14 2 0.4178 0.6593 0.0527 1.0
H H15 2 0.4359 0.4275 0.2275 1.0
H H16 2 0.4876 0.0514 0.8142 1.0
C C17 2 0.0624 0.9177 0.3045 1.0
C C18 2 0.1110 0.1907 0.3653 1.0
C C19 2 0.1370 0.7007 0.9180 1.0
C C20 2 0.1376 0.0619 0.3855 1.0
C C21 2 0.1535 0.4430 0.8799 1.0
C C22 2 0.1704 0.4632 0.4209 1.0
C C23 2 0.1851 0.3245 0.4421 1.0
C C24 2 0.2397 0.0641 0.4837 1.0
C C25 2 0.2604 0.5907 0.5073 1.0
C C26 2 0.2807 0.3234 0.5403 1.0
C C27 2 0.3032 0.6062 0.0548 1.0
C C28 2 0.3104 0.1937 0.5620 1.0
C C29 2 0.3451 0.5825 0.6036 1.0
C C30 2 0.3629 0.2216 0.1290 1.0
C C31 2 0.3850 0.0786 0.1172 1.0
C C32 2 0.4143 0.8466 0.7139 1.0
C C33 2 0.4374 0.7013 0.6998 1.0
C C34 2 0.4513 0.3310 0.2200 1.0
C C35 2 0.4965 0.0453 0.1948 1.0
N N36 2 0.1957 0.5768 0.9477 1.0
O O37 2 0.0580 0.0744 0.7736 1.0
O O38 2 0.0905 0.4778 0.3356 1.0
O O39 2 0.1078 0.8033 0.3102 1.0
O O40 2 0.1994 0.3327 0.9006 1.0
O O41 2 0.2555 0.7207 0.4870 1.0
O O42 2 0.3543 0.4484 0.6202 1.0
]
|
[0.3,0.269,0.171,0.618,0.47,0.271,0.556,0.223,0.529,0.271,0.431,0.168,0.482,0.45,0.409,0.3,0.274,0.533,0.483,0.276,1.0,0.242,0.163,0.123,0.066,0.063,0.061,0.059,0.057,0.051,0.05,0.048,0.047,0.047,0.045,0.044,0.043,0.042,0.041,0.04]
|
COD
|
2217054
|
C32H34Cl2CuN10O2
|
data_[Cu1H34C32N10Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6530]
_cell_length_b [9.9210]
_cell_length_c [10.3160]
_cell_angle_alpha [82.0950]
_cell_angle_beta [88.4410]
_cell_angle_gamma [87.0730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH34C32N10(ClO)2]
_chemical_formula_sum '[Cu1 H34 C32 N10 Cl2 O2]'
_cell_volume [977.0687]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.5000 0.5000 0.0000 1.0
H H1 2 0.0607 0.2452 0.2930 1.0
H H2 2 0.0891 0.7196 0.0703 1.0
H H3 2 0.1060 0.4060 0.7460 1.0
H H4 2 0.1117 0.7908 0.8480 1.0
H H5 2 0.2577 0.3575 0.2172 1.0
H H6 2 0.2616 0.0894 0.0606 1.0
H H7 2 0.2795 0.1552 0.8377 1.0
H H8 2 0.3164 0.6154 0.6878 1.0
H H9 2 0.3220 0.8460 0.2534 1.0
H H10 2 0.3278 0.5669 0.3192 1.0
H H11 2 0.3423 0.4713 0.6428 1.0
H H12 2 0.3702 0.0062 0.7002 1.0
H H13 2 0.3720 0.9910 0.4120 1.0
H H14 2 0.3760 0.8620 0.4800 1.0
H H15 2 0.4435 0.7865 0.7817 1.0
H H16 2 0.4635 0.6341 0.3528 1.0
H H17 2 0.4700 0.4030 0.3040 1.0
C C18 2 0.0207 0.7042 0.0130 1.0
C C19 2 0.0330 0.7466 0.8813 1.0
C C20 2 0.0712 0.2759 0.2042 1.0
C C21 2 0.0971 0.3621 0.9427 1.0
C C22 2 0.1892 0.3426 0.1598 1.0
C C23 2 0.2023 0.3866 0.0261 1.0
C C24 2 0.2717 0.4620 0.8288 1.0
C C25 2 0.2972 0.0289 0.0053 1.0
C C26 2 0.3085 0.0673 0.8729 1.0
C C27 2 0.3409 0.8962 0.0544 1.0
C C28 2 0.3527 0.5231 0.7149 1.0
C C29 2 0.3630 0.9769 0.7896 1.0
C C30 2 0.3925 0.8043 0.9700 1.0
C C31 2 0.3996 0.6992 0.1689 1.0
C C32 2 0.4061 0.8457 0.8373 1.0
C C33 2 0.4183 0.5944 0.2852 1.0
N N34 2 0.1441 0.4115 0.8191 1.0
N N35 2 0.3091 0.4492 0.9528 1.0
N N36 2 0.3464 0.8268 0.1772 1.0
N N37 2 0.4262 0.6797 0.0469 1.0
N N38 2 0.4996 0.5259 0.7434 1.0
Cl Cl39 2 0.3734 0.2338 0.4732 1.0
O O40 2 0.3414 0.9195 0.4257 1.0
]
|
[0.239,0.327,0.096,0.236,0.102,0.329,0.23,0.32,0.224,0.555,0.342,0.338,0.325,0.564,0.309,0.331,0.359,0.557,0.354,0.253,1.0,0.976,0.863,0.834,0.828,0.735,0.735,0.729,0.657,0.389,0.352,0.35,0.325,0.311,0.279,0.274,0.272,0.268,0.267,0.255]
|
COD
|
2212933
|
C10H18CuN8O4
|
data_[Cu4H72C40N32O16]
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 [Cmce]
_cell_length_a [7.1242]
_cell_length_b [12.9594]
_cell_length_c [16.3909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CuH18C10(N2O)4]
_chemical_formula_sum '[Cu4 H72 C40 N32 O16]'
_cell_volume [1513.2957]
_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 0.0000 0.0000 0.0000 1.0
H H1 16 0.1484 0.1428 0.0741 1.0
H H2 16 0.2233 0.0557 0.4227 1.0
H H3 16 0.2329 0.6192 0.0044 1.0
H H4 8 0.0000 0.0251 0.7669 1.0
H H5 8 0.0000 0.1361 0.3243 1.0
H H6 8 0.0000 0.2463 0.9263 1.0
C C7 8 0.0000 0.0949 0.7801 1.0
C C8 8 0.0000 0.1315 0.6283 1.0
C C9 8 0.0000 0.1665 0.7170 1.0
C C10 8 0.0000 0.2058 0.3107 1.0
C C11 8 0.0000 0.2230 0.8726 1.0
N N12 16 0.2010 0.0923 0.0452 1.0
N N13 8 0.0000 0.1218 0.8589 1.0
N N14 8 0.0000 0.2318 0.2317 1.0
O O15 8 0.0000 0.0365 0.6173 1.0
O O16 8 0.0000 0.1991 0.5742 1.0
]
|
[0.317,0.657,0.329,0.407,0.872,0.551,0.594,0.324,0.883,0.652,0.312,0.481,0.918,0.948,0.532,0.58,0.569,0.672,0.434,0.562,1.0,0.642,0.316,0.191,0.182,0.178,0.172,0.167,0.156,0.154,0.133,0.11,0.109,0.106,0.105,0.103,0.103,0.103,0.103,0.101]
|
COD
|
2201423
|
C8H7N3O3S
|
data_[H14C16S2N6O6]
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 [4.0299]
_cell_length_b [10.2866]
_cell_length_c [11.9615]
_cell_angle_alpha [104.8700]
_cell_angle_beta [96.7450]
_cell_angle_gamma [95.8310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C8S(NO)3]
_chemical_formula_sum '[H14 C16 S2 N6 O6]'
_cell_volume [471.4249]
_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 0.0794 0.0522 0.8559 1.0
H H1 2 0.1120 0.9243 0.5283 1.0
H H2 2 0.1668 0.1536 0.9812 1.0
H H3 2 0.2060 0.4380 0.4160 1.0
H H4 2 0.2075 0.9915 0.6632 1.0
H H5 2 0.2108 0.8992 0.0739 1.0
H H6 2 0.4689 0.9167 0.5924 1.0
C C7 2 0.0011 0.2438 0.8576 1.0
C C8 2 0.0099 0.1272 0.9099 1.0
C C9 2 0.1100 0.6283 0.7273 1.0
C C10 2 0.1236 0.4587 0.3536 1.0
C C11 2 0.1252 0.4384 0.8379 1.0
C C12 2 0.2340 0.9164 0.5996 1.0
C C13 2 0.2438 0.7655 0.7171 1.0
C C14 2 0.2641 0.5927 0.3493 1.0
S S15 2 0.3046 0.6032 0.8555 1.0
N N16 2 0.1111 0.6351 0.2550 1.0
N N17 2 0.1906 0.7626 0.2401 1.0
N N18 2 0.2004 0.3659 0.9098 1.0
O O19 2 0.1037 0.7906 0.6220 1.0
O O20 2 0.4580 0.8389 0.7893 1.0
O O21 2 0.4942 0.6646 0.4186 1.0
]
|
[0.304,0.797,0.647,0.512,0.626,0.478,0.93,0.488,0.222,0.172,0.255,0.878,0.641,0.913,0.405,0.795,0.819,0.862,0.631,0.53,1.0,0.185,0.182,0.169,0.161,0.133,0.118,0.113,0.109,0.108,0.105,0.102,0.1,0.099,0.099,0.098,0.098,0.096,0.095,0.095]
|
COD
|
2019615
|
C14H12Cl2N2O5
|
data_[H48C56N8Cl8O20]
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_12_12_1]
_cell_length_a [3.7400]
_cell_length_b [17.4200]
_cell_length_c [22.1800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12C14N2Cl2O5]
_chemical_formula_sum '[H48 C56 N8 Cl8 O20]'
_cell_volume [1445.0447]
_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 0.0857 0.7506 0.3516 1.0
H H1 4 0.0862 0.8277 0.8250 1.0
H H2 4 0.0990 0.5260 0.8440 1.0
H H3 4 0.1378 0.4442 0.9138 1.0
H H4 4 0.1426 0.3789 0.8273 1.0
H H5 4 0.1524 0.2212 0.9462 1.0
H H6 4 0.1573 0.8516 0.6286 1.0
H H7 4 0.1711 0.3969 0.2533 1.0
H H8 4 0.1793 0.7854 0.0311 1.0
H H9 4 0.1802 0.0978 0.5758 1.0
H H10 4 0.1985 0.9953 0.9101 1.0
H H11 4 0.2424 0.9081 0.6798 1.0
C C12 4 0.0300 0.7808 0.8448 1.0
C C13 4 0.0377 0.6428 0.8482 1.0
C C14 4 0.0381 0.8625 0.3243 1.0
C C15 4 0.0660 0.8937 0.6511 1.0
C C16 4 0.1038 0.9372 0.3427 1.0
C C17 4 0.1096 0.7104 0.8180 1.0
C C18 4 0.1257 0.1445 0.5960 1.0
C C19 4 0.1283 0.8023 0.3631 1.0
C C20 4 0.1352 0.2806 0.5986 1.0
C C21 4 0.1642 0.1069 0.9348 1.0
C C22 4 0.2066 0.2844 0.2580 1.0
C C23 4 0.2099 0.2136 0.5697 1.0
C C24 4 0.2179 0.1811 0.9194 1.0
C C25 4 0.2450 0.0467 0.8980 1.0
N N26 4 0.0066 0.5906 0.5084 1.0
N N27 4 0.1182 0.3517 0.2311 1.0
Cl Cl28 4 0.0015 0.5131 0.2030 1.0
Cl Cl29 4 0.2367 0.3667 0.5654 1.0
O O30 4 0.0002 0.9570 0.6150 1.0
O O31 4 0.0757 0.6450 0.4742 1.0
O O32 4 0.0812 0.5245 0.4950 1.0
O O33 4 0.1197 0.5750 0.8225 1.0
O O34 4 0.1516 0.2218 0.2349 1.0
]
|
[0.487,0.611,0.467,0.243,0.363,0.246,0.614,0.273,0.614,0.291,0.336,0.285,0.285,0.291,0.291,0.503,0.503,0.51,0.576,0.576,1.0,0.914,0.793,0.728,0.66,0.636,0.629,0.628,0.623,0.605,0.583,0.551,0.544,0.538,0.531,0.522,0.521,0.426,0.418,0.413]
|
COD
|
2207247
|
C12H16N4O7
|
data_[H128C96N32O56]
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 [23.5430]
_cell_length_b [8.7177]
_cell_length_c [18.6177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C12N4O7]
_chemical_formula_sum '[H128 C96 N32 O56]'
_cell_volume [2991.0974]
_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 0.0200 0.0720 0.9390 1.0
H H1 8 0.0240 0.2630 0.9520 1.0
H H2 8 0.0340 0.1720 0.0220 1.0
H H3 8 0.0916 0.4916 0.7941 1.0
H H4 8 0.1270 0.0701 0.5441 1.0
H H5 8 0.1339 0.1718 0.9972 1.0
H H6 8 0.1372 0.0012 0.1290 1.0
H H7 8 0.1418 0.3949 0.0720 1.0
H H8 8 0.1474 0.2978 0.1473 1.0
H H9 8 0.1495 0.0937 0.4138 1.0
H H10 8 0.1785 0.3698 0.7567 1.0
H H11 8 0.2356 0.1283 0.7954 1.0
H H12 8 0.2385 0.3696 0.7439 1.0
H H13 8 0.2440 0.0031 0.1033 1.0
H H14 8 0.2469 0.2017 0.8804 1.0
H H15 8 0.2491 0.0929 0.6785 1.0
C C16 8 0.0475 0.1693 0.1907 1.0
C C17 8 0.0512 0.3322 0.2048 1.0
C C18 8 0.0869 0.0863 0.2762 1.0
C C19 8 0.0905 0.4020 0.2894 1.0
C C20 8 0.1227 0.1654 0.0397 1.0
C C21 8 0.1255 0.1537 0.3612 1.0
C C22 8 0.1284 0.3119 0.3674 1.0
C C23 8 0.1499 0.0125 0.0887 1.0
C C24 8 0.1593 0.2992 0.1059 1.0
C C25 8 0.2304 0.3635 0.7889 1.0
C C26 8 0.2319 0.0027 0.1445 1.0
C C27 8 0.2412 0.2883 0.1607 1.0
N N28 8 0.0104 0.4347 0.1262 1.0
N N29 8 0.0416 0.1747 0.9846 1.0
N N30 8 0.0866 0.0815 0.7749 1.0
N N31 8 0.1717 0.3840 0.4574 1.0
O O32 8 0.0015 0.4376 0.8623 1.0
O O33 8 0.0130 0.1072 0.1131 1.0
O O34 8 0.0165 0.3911 0.4489 1.0
O O35 8 0.0816 0.1469 0.7131 1.0
O O36 8 0.0937 0.1498 0.8361 1.0
O O37 8 0.1796 0.4772 0.9608 1.0
O O38 8 0.1989 0.3031 0.5248 1.0
]
|
[0.856,0.942,0.625,0.558,0.511,0.291,0.768,0.481,0.337,0.539,0.961,0.251,0.157,0.366,0.824,0.348,0.598,0.733,0.875,0.982,1.0,0.561,0.216,0.171,0.162,0.161,0.147,0.142,0.135,0.135,0.129,0.122,0.121,0.102,0.101,0.1,0.086,0.074,0.074,0.071]
|
COD
|
2223026
|
C16H13N3O3S2
|
data_[H52C64S8N12O12]
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 [16.1693]
_cell_length_b [9.1211]
_cell_length_c [11.0292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C16S2(NO)3]
_chemical_formula_sum '[H52 C64 S8 N12 O12]'
_cell_volume [1591.6723]
_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 0.0090 0.1400 0.9870 1.0
H H1 4 0.0386 0.1031 0.4971 1.0
H H2 4 0.1228 0.0359 0.6896 1.0
H H3 4 0.1873 0.6845 0.0910 1.0
H H4 4 0.2180 0.1515 0.0435 1.0
H H5 4 0.2333 0.5364 0.4125 1.0
H H6 4 0.2843 0.5138 0.8447 1.0
H H7 4 0.3174 0.1666 0.5889 1.0
H H8 4 0.3186 0.6526 0.0449 1.0
H H9 4 0.3534 0.5493 0.3320 1.0
H H10 4 0.4151 0.5441 0.7964 1.0
H H11 4 0.4919 0.0387 0.8151 1.0
H H12 4 0.4980 0.1660 0.4700 1.0
C C13 4 0.0592 0.1697 0.5600 1.0
C C14 4 0.0778 0.1028 0.1499 1.0
C C15 4 0.1061 0.1315 0.6677 1.0
C C16 4 0.2227 0.6619 0.7227 1.0
C C17 4 0.2331 0.7390 0.1325 1.0
C C18 4 0.2658 0.1481 0.0089 1.0
C C19 4 0.2749 0.0352 0.9319 1.0
C C20 4 0.2912 0.5804 0.7837 1.0
C C21 4 0.3115 0.7214 0.1041 1.0
C C22 4 0.3252 0.2432 0.5367 1.0
C C23 4 0.3464 0.0287 0.8833 1.0
C C24 4 0.3693 0.5981 0.7542 1.0
C C25 4 0.3802 0.6953 0.6625 1.0
C C26 4 0.3970 0.2481 0.4865 1.0
C C27 4 0.4087 0.1357 0.9087 1.0
C C28 4 0.4851 0.1218 0.8608 1.0
S S29 4 0.1221 0.6401 0.7590 1.0
S S30 4 0.1327 0.2180 0.2631 1.0
N N31 4 0.0437 0.1826 0.0501 1.0
N N32 4 0.0685 0.5415 0.6497 1.0
N N33 4 0.4568 0.7177 0.6217 1.0
O O34 4 0.0825 0.7184 0.2467 1.0
O O35 4 0.1341 0.5667 0.8769 1.0
O O36 4 0.4542 0.1377 0.5144 1.0
]
|
[0.457,0.2,0.571,0.265,0.165,0.35,0.182,0.205,0.555,0.957,0.439,0.855,0.249,0.584,0.358,0.382,0.165,0.628,0.564,0.313,1.0,0.889,0.62,0.592,0.55,0.507,0.49,0.484,0.475,0.428,0.361,0.293,0.278,0.257,0.251,0.245,0.231,0.226,0.223,0.209]
|
COD
|
2017611
|
C18H16FNO
|
data_[H32C36N2O2F2]
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]
_cell_length_a [10.0520]
_cell_length_b [5.2990]
_cell_length_c [12.9760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H16C18NOF]
_chemical_formula_sum '[H32 C36 N2 O2 F2]'
_cell_volume [691.0464]
_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 0.0114 0.8480 0.5535 1.0
H H1 2 0.0550 0.9512 0.0406 1.0
H H2 2 0.0921 0.6836 0.2268 1.0
H H3 2 0.1233 0.3537 0.7743 1.0
H H4 2 0.1426 0.7717 0.8936 1.0
H H5 2 0.1547 0.3099 0.1126 1.0
H H6 2 0.2211 0.1657 0.5478 1.0
H H7 2 0.2506 0.3988 0.4727 1.0
H H8 2 0.3295 0.9437 0.8183 1.0
H H9 2 0.3354 0.0663 0.2147 1.0
H H10 2 0.3393 0.4858 0.0363 1.0
H H11 2 0.3977 0.3540 0.3311 1.0
H H12 2 0.4428 0.1263 0.5082 1.0
H H13 2 0.4501 0.2273 0.7285 1.0
H H14 2 0.4685 0.6951 0.6452 1.0
H H15 2 0.4811 0.9650 0.0879 1.0
C C16 2 0.0114 0.2139 0.4016 1.0
C C17 2 0.0558 0.4192 0.7296 1.0
C C18 2 0.0712 0.8207 0.2708 1.0
C C19 2 0.0816 0.6123 0.6644 1.0
C C20 2 0.1309 0.0237 0.0098 1.0
C C21 2 0.1394 0.1182 0.4018 1.0
C C22 2 0.1677 0.9219 0.3354 1.0
C C23 2 0.1830 0.9178 0.9229 1.0
C C24 2 0.1897 0.2361 0.0521 1.0
C C25 2 0.2449 0.2126 0.4766 1.0
C C26 2 0.2934 0.0213 0.8775 1.0
C C27 2 0.2990 0.3403 0.0064 1.0
C C28 2 0.3520 0.2382 0.9179 1.0
C C29 2 0.3769 0.0981 0.4506 1.0
C C30 2 0.3877 0.9842 0.2719 1.0
C C31 2 0.4332 0.1859 0.3504 1.0
C C32 2 0.4647 0.3599 0.8694 1.0
C C33 2 0.4991 0.3389 0.7722 1.0
N N34 2 0.2993 0.8167 0.3311 1.0
O O35 2 0.3571 0.8291 0.4337 1.0
F F36 2 0.2068 0.7113 0.6642 1.0
]
|
[0.407,0.182,0.397,0.125,0.313,0.228,0.671,0.21,0.24,0.261,0.42,0.224,0.24,0.261,0.295,0.25,0.587,0.557,0.608,0.196,1.0,0.629,0.508,0.507,0.501,0.488,0.421,0.417,0.399,0.373,0.346,0.322,0.311,0.31,0.307,0.259,0.251,0.243,0.237,0.236]
|
COD
|
2215956
|
C15H19N2O8Zn
|
data_[Zn2H38C30N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9061]
_cell_length_b [9.8617]
_cell_length_c [10.6066]
_cell_angle_alpha [100.0140]
_cell_angle_beta [94.6140]
_cell_angle_gamma [111.1070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH19C15(NO4)2]
_chemical_formula_sum '[Zn2 H38 C30 N4 O16]'
_cell_volume [845.3902]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.1093 0.3705 0.6642 1.0
H H1 2 0.0470 0.7700 0.5240 1.0
H H2 2 0.0620 0.6490 0.5630 1.0
H H3 2 0.0960 0.9960 0.6760 1.0
H H4 2 0.1173 0.8860 0.0551 1.0
H H5 2 0.1291 0.3035 0.2376 1.0
H H6 2 0.1631 0.5985 0.9783 1.0
H H7 2 0.1710 0.4835 0.1153 1.0
H H8 2 0.1990 0.9400 0.7270 1.0
H H9 2 0.2210 0.1777 0.4522 1.0
H H10 2 0.2825 0.9288 0.1469 1.0
H H11 2 0.2949 0.0682 0.9777 1.0
H H12 2 0.3208 0.5951 0.3860 1.0
H H13 2 0.3323 0.2460 0.8537 1.0
H H14 2 0.3434 0.9601 0.4303 1.0
H H15 2 0.3512 0.6809 0.9819 1.0
H H16 2 0.3701 0.8027 0.5901 1.0
H H17 2 0.4630 0.1487 0.3192 1.0
H H18 2 0.4886 0.9375 0.3679 1.0
H H19 2 0.4947 0.4908 0.2695 1.0
C C20 2 0.0841 0.8116 0.2237 1.0
C C21 2 0.1686 0.2912 0.1597 1.0
C C22 2 0.1705 0.9209 0.1446 1.0
C C23 2 0.1930 0.3990 0.0865 1.0
C C24 2 0.2024 0.1649 0.1181 1.0
C C25 2 0.2172 0.6757 0.8133 1.0
C C26 2 0.2504 0.3788 0.9701 1.0
C C27 2 0.2508 0.6119 0.9271 1.0
C C28 2 0.2670 0.1497 0.0044 1.0
C C29 2 0.2900 0.2567 0.9304 1.0
C C30 2 0.3132 0.2476 0.5073 1.0
C C31 2 0.4336 0.6278 0.4043 1.0
C C32 2 0.4608 0.0011 0.4346 1.0
C C33 2 0.4694 0.4290 0.6597 1.0
C C34 2 0.4875 0.8440 0.5937 1.0
N N35 2 0.3108 0.3507 0.6041 1.0
N N36 2 0.4651 0.2568 0.4986 1.0
O O37 2 0.0000 0.1547 0.6965 1.0
O O38 2 0.0434 0.6882 0.5059 1.0
O O39 2 0.0941 0.6874 0.2033 1.0
O O40 2 0.1532 0.5861 0.7026 1.0
O O41 2 0.1611 0.9569 0.6563 1.0
O O42 2 0.1672 0.0630 0.1958 1.0
O O43 2 0.2463 0.8100 0.8349 1.0
O O44 2 0.2645 0.4722 0.8831 1.0
]
|
[0.241,0.245,0.331,0.385,0.163,0.478,0.237,0.273,0.517,0.284,0.258,0.492,0.323,0.46,0.377,0.63,0.413,0.611,0.363,0.517,1.0,0.971,0.739,0.654,0.652,0.584,0.559,0.546,0.527,0.495,0.494,0.372,0.349,0.347,0.347,0.34,0.335,0.33,0.309,0.308]
|
COD
|
2224670
|
C12H10BrNOS
|
data_[H20C24S2Br2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7517]
_cell_length_b [10.7283]
_cell_length_c [11.7964]
_cell_angle_alpha [76.4190]
_cell_angle_beta [88.4370]
_cell_angle_gamma [84.4790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C12SBrNO]
_chemical_formula_sum '[H20 C24 S2 Br2 N2 O2]'
_cell_volume [581.8199]
_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 0.0977 0.5980 0.3879 0.34
H H1 2 0.0995 0.8434 0.7315 1.0
H H2 2 0.1644 0.3633 0.1668 0.66
H H3 2 0.1806 0.0071 0.5689 1.0
H H4 2 0.2006 0.4580 0.9226 0.66
H H5 2 0.2134 0.4526 0.9203 0.34
H H6 2 0.2611 0.8586 0.2447 1.0
H H7 2 0.2772 0.3096 0.7892 0.34
H H8 2 0.2806 0.3106 0.7960 0.66
H H9 2 0.3040 0.7890 0.4600 1.0
H H10 2 0.3393 0.0254 0.0819 1.0
H H11 2 0.4172 0.6744 0.6710 1.0
H H12 2 0.4515 0.5817 0.5824 1.0
C C13 2 0.0720 0.5610 0.3230 0.34
C C14 2 0.1056 0.4654 0.8512 1.0
C C15 2 0.1080 0.4342 0.2003 0.66
C C16 2 0.1461 0.3838 0.7798 1.0
C C17 2 0.2232 0.4487 0.3020 1.0
C C18 2 0.2278 0.9047 0.7360 1.0
C C19 2 0.2767 0.0013 0.6398 1.0
C C20 2 0.3296 0.2578 0.4702 1.0
C C21 2 0.3667 0.8974 0.8397 1.0
C C22 2 0.3910 0.9192 0.2495 1.0
C C23 2 0.4388 0.0172 0.1524 1.0
C C24 2 0.4454 0.3645 0.3784 1.0
C C25 2 0.4675 0.0909 0.6462 1.0
S S26 2 0.0537 0.5801 0.3373 0.66
S S27 2 0.1360 0.4123 0.1850 0.34
Br Br28 2 0.2788 0.7696 0.9746 1.0
N N29 2 0.4796 0.8076 0.4494 1.0
O O30 2 0.0821 0.2338 0.4702 1.0
]
|
[0.224,0.237,0.245,0.229,0.355,0.382,0.32,0.295,0.285,0.393,0.367,0.269,0.572,0.48,0.323,0.597,0.297,0.36,0.448,0.521,1.0,0.609,0.461,0.447,0.439,0.421,0.396,0.384,0.375,0.329,0.298,0.282,0.258,0.256,0.255,0.252,0.233,0.219,0.218,0.218]
|
COD
|
2211274
|
C24H38N4O4P2S4Zn
|
data_[Zn2P4H76C48S8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [11.8090]
_cell_length_b [11.2430]
_cell_length_c [14.4472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnP2H38C24S4(NO)4]
_chemical_formula_sum '[Zn2 P4 H76 C48 S8 N8 O8]'
_cell_volume [1626.3358]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.5000 0.0000 0.5000 1.0
P P1 4 0.2237 0.6021 0.9085 1.0
H H2 4 0.0026 0.5233 0.2036 1.0
H H3 4 0.0037 0.1163 0.4725 1.0
H H4 4 0.0038 0.7422 0.5201 1.0
H H5 4 0.0244 0.0147 0.9086 1.0
H H6 4 0.0463 0.0974 0.1695 1.0
H H7 4 0.0696 0.6944 0.1367 1.0
H H8 4 0.1065 0.1630 0.7327 1.0
H H9 4 0.1121 0.5811 0.3916 1.0
H H10 4 0.1188 0.1761 0.8480 1.0
H H11 4 0.2053 0.0780 0.8321 1.0
H H12 4 0.2240 0.6518 0.5798 1.0
H H13 4 0.2312 0.5998 0.1058 1.0
H H14 4 0.2725 0.2123 0.6708 1.0
H H15 4 0.2896 0.7184 0.6949 1.0
H H16 4 0.3321 0.2056 0.3386 1.0
H H17 4 0.3433 0.1953 0.0644 1.0
H H18 4 0.3528 0.7340 0.6213 1.0
H H19 4 0.4604 0.0760 0.8607 1.0
H H20 4 0.4859 0.0610 0.7051 1.0
C C21 4 0.0083 0.0309 0.7608 1.0
C C22 4 0.0262 0.5393 0.3562 1.0
C C23 4 0.0514 0.6869 0.0624 1.0
C C24 4 0.1194 0.1198 0.7965 1.0
C C25 4 0.1845 0.6747 0.0670 1.0
C C26 4 0.2695 0.7243 0.6200 1.0
C C27 4 0.3240 0.2168 0.1953 1.0
C C28 4 0.3592 0.1666 0.2951 1.0
C C29 4 0.3649 0.1620 0.1323 1.0
C C30 4 0.4385 0.0572 0.1702 1.0
C C31 4 0.4665 0.0119 0.2700 1.0
C C32 4 0.4898 0.5047 0.6103 1.0
S S33 4 0.2778 0.0601 0.4749 1.0
S S34 4 0.3757 0.6968 0.9271 1.0
N N35 4 0.4296 0.0659 0.3325 1.0
N N36 4 0.4688 0.0355 0.0205 1.0
O O37 4 0.1156 0.5984 0.7822 1.0
O O38 4 0.1414 0.6673 0.9522 1.0
]
|
[0.557,0.417,0.327,0.119,0.197,0.238,0.233,0.572,0.516,0.335,0.475,0.437,0.597,0.176,0.4,0.39,0.676,0.374,0.448,0.608,1.0,0.937,0.775,0.751,0.731,0.73,0.705,0.681,0.575,0.565,0.513,0.506,0.496,0.494,0.484,0.478,0.466,0.455,0.449,0.447]
|
COD
|
2210435
|
C10H9NO6
|
data_[H36C40N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8710]
_cell_length_b [8.0490]
_cell_length_c [34.3420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10NO6]
_chemical_formula_sum '[H36 C40 N4 O24]'
_cell_volume [1070.0169]
_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 0.0595 0.6141 0.4849 0.5
H H1 4 0.0814 0.1915 0.7507 1.0
H H2 4 0.1117 0.0284 0.1681 1.0
H H3 4 0.1482 0.5286 0.4722 0.5
H H4 4 0.2472 0.0428 0.4666 1.0
H H5 4 0.2688 0.0195 0.7543 1.0
H H6 4 0.3778 0.1062 0.1074 1.0
H H7 4 0.4373 0.1632 0.7300 1.0
H H8 4 0.4487 0.6807 0.9325 1.0
H H9 4 0.4690 0.2438 0.9093 1.0
C C10 4 0.1657 0.2019 0.9750 1.0
C C11 4 0.1981 0.0924 0.6678 1.0
C C12 4 0.2158 0.2423 0.1530 1.0
C C13 4 0.2231 0.1120 0.7374 1.0
C C14 4 0.2809 0.1453 0.4547 1.0
C C15 4 0.3147 0.5345 0.1430 1.0
C C16 4 0.3566 0.2149 0.1162 1.0
C C17 4 0.4327 0.1506 0.4195 1.0
C C18 4 0.4506 0.5111 0.1051 1.0
C C19 4 0.4666 0.1568 0.5922 1.0
N N20 4 0.2870 0.7053 0.1593 1.0
O O21 4 0.0085 0.2157 0.0081 1.0
O O22 4 0.0462 0.0546 0.7031 1.0
O O23 4 0.0845 0.1237 0.1777 1.0
O O24 4 0.0997 0.6944 0.6415 1.0
O O25 4 0.2149 0.0629 0.9581 1.0
O O26 4 0.4373 0.7393 0.1888 1.0
]
|
[0.28,0.309,0.262,0.604,0.389,0.172,0.427,0.285,0.262,0.361,0.149,0.245,0.333,0.306,0.301,0.28,0.424,0.283,0.571,0.455,1.0,0.841,0.326,0.246,0.236,0.199,0.176,0.162,0.158,0.125,0.12,0.119,0.119,0.1,0.094,0.093,0.092,0.084,0.079,0.076]
|
COD
|
2022455
|
C10H12BrClN2
|
data_[H96C80Br8N16Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.6153]
_cell_length_b [9.3766]
_cell_length_c [29.1730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H12C10BrN2Cl]
_chemical_formula_sum '[H96 C80 Br8 N16 Cl8]'
_cell_volume [2356.6598]
_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 0.0121 0.6556 0.2026 1.0
H H1 8 0.0310 0.6410 0.5335 1.0
H H2 8 0.0313 0.1232 0.8710 1.0
H H3 8 0.0470 0.6600 0.9396 1.0
H H4 8 0.0992 0.5322 0.6053 1.0
H H5 8 0.1050 0.0450 0.9457 1.0
H H6 8 0.1053 0.5463 0.0404 1.0
H H7 8 0.1090 0.2160 0.9406 1.0
H H8 8 0.1779 0.7284 0.3598 1.0
H H9 8 0.2089 0.7363 0.6378 1.0
H H10 8 0.2120 0.7189 0.7833 1.0
H H11 8 0.2318 0.7392 0.5846 1.0
C C12 8 0.0020 0.0396 0.3566 1.0
C C13 8 0.0245 0.0711 0.3101 1.0
C C14 8 0.0427 0.6215 0.6039 1.0
C C15 8 0.0600 0.5896 0.8748 1.0
C C16 8 0.0644 0.5258 0.0692 1.0
C C17 8 0.0780 0.6112 0.1067 1.0
C C18 8 0.1027 0.5276 0.7842 1.0
C C19 8 0.1396 0.6871 0.8475 1.0
C C20 8 0.1549 0.7451 0.6088 1.0
C C21 8 0.1598 0.6552 0.8023 1.0
Br Br22 8 0.1294 0.0106 0.2203 1.0
N N23 8 0.0185 0.5953 0.9202 1.0
N N24 8 0.0412 0.1314 0.9405 1.0
Cl Cl25 8 0.1947 0.6524 0.4759 1.0
]
|
[0.53,0.555,0.431,0.395,0.486,0.482,0.534,0.518,0.408,0.427,0.344,0.583,0.652,0.433,0.49,0.673,0.34,0.659,0.466,0.491,1.0,0.87,0.779,0.684,0.684,0.667,0.659,0.641,0.552,0.541,0.534,0.523,0.506,0.502,0.499,0.496,0.487,0.485,0.483,0.463]
|
COD
|
2219640
|
C16H10CdCl2N10S2
|
data_[Cd1H10C16S2N10Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7525]
_cell_length_b [8.0180]
_cell_length_c [12.2120]
_cell_angle_alpha [107.6090]
_cell_angle_beta [90.0950]
_cell_angle_gamma [91.9500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH10C16S2(N5Cl)2]
_chemical_formula_sum '[Cd1 H10 C16 S2 N10 Cl2]'
_cell_volume [536.5150]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0696 0.4554 0.7879 1.0
H H2 2 0.1436 0.1935 0.2861 1.0
H H3 2 0.2549 0.7310 0.2518 1.0
H H4 2 0.3444 0.8913 0.4426 1.0
H H5 2 0.4058 0.1035 0.8178 1.0
C C6 2 0.0042 0.1303 0.2838 1.0
C C7 2 0.0303 0.3908 0.7128 1.0
C C8 2 0.0695 0.7883 0.5063 1.0
C C9 2 0.1609 0.7193 0.3111 1.0
C C10 2 0.1629 0.4031 0.6221 1.0
C C11 2 0.2157 0.8143 0.4239 1.0
C C12 2 0.2948 0.0298 0.7697 1.0
C C13 2 0.4957 0.7724 0.9591 1.0
S S14 2 0.2423 0.7056 0.9961 1.0
N N15 2 0.1037 0.9656 0.8105 1.0
N N16 2 0.1161 0.8768 0.6246 1.0
N N17 2 0.1181 0.3161 0.5128 1.0
N N18 2 0.3112 0.9806 0.6582 1.0
N N19 2 0.3274 0.1798 0.0652 1.0
Cl Cl20 2 0.4059 0.5429 0.6482 1.0
]
|
[0.296,0.254,0.218,0.303,0.443,0.388,0.326,0.611,0.52,0.368,0.171,0.546,0.41,0.4,0.374,0.382,0.524,0.421,0.445,0.367,1.0,0.379,0.306,0.268,0.24,0.197,0.172,0.164,0.159,0.157,0.157,0.153,0.145,0.144,0.143,0.142,0.138,0.129,0.129,0.128]
|
COD
|
2201211
|
C12H25Cl2NO4Sn
|
data_[Sn2H50C24N2Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [8.9962]
_cell_length_b [10.1856]
_cell_length_c [10.8439]
_cell_angle_alpha [69.9082]
_cell_angle_beta [83.7866]
_cell_angle_gamma [75.1111]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH25C12N(ClO2)2]
_chemical_formula_sum '[Sn2 H50 C24 N2 Cl4 O8]'
_cell_volume [901.6264]
_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
[
Sn Sn0 2 0.1896 0.9597 0.8336 1.0
H H1 2 0.0010 0.4900 0.6190 1.0
H H2 2 0.0040 0.3580 0.1960 1.0
H H3 2 0.0220 0.1190 0.6410 1.0
H H4 2 0.0420 0.5100 0.1530 1.0
H H5 2 0.0510 0.1490 0.3650 1.0
H H6 2 0.0520 0.2130 0.7030 1.0
H H7 2 0.0530 0.6360 0.5840 1.0
H H8 2 0.0740 0.8600 0.2370 1.0
H H9 2 0.1430 0.4950 0.6840 1.0
H H10 2 0.1910 0.0240 0.4480 1.0
H H11 2 0.1980 0.5180 0.9890 1.0
H H12 2 0.2060 0.0780 0.2920 1.0
H H13 2 0.2070 0.2510 0.4480 1.0
H H14 2 0.2490 0.4190 0.2740 1.0
H H15 2 0.2550 0.2670 0.1110 1.0
H H16 2 0.3160 0.9600 0.0280 1.0
H H17 2 0.3170 0.6800 0.4860 1.0
H H18 2 0.3340 0.5430 0.0530 1.0
H H19 2 0.3370 0.8070 0.0400 1.0
H H20 2 0.3550 0.1820 0.3770 1.0
H H21 2 0.3650 0.4470 0.9560 1.0
H H22 2 0.4080 0.2790 0.1630 1.0
H H23 2 0.4410 0.9030 0.9570 1.0
H H24 2 0.4430 0.8450 0.4700 1.0
H H25 2 0.4460 0.3340 0.7610 1.0
C C26 2 0.0234 0.1327 0.7178 1.0
C C27 2 0.0449 0.4231 0.2256 1.0
C C28 2 0.0451 0.5471 0.6571 1.0
C C29 2 0.1643 0.1070 0.3678 1.0
C C30 2 0.2411 0.2211 0.3723 1.0
C C31 2 0.3021 0.3293 0.1350 1.0
C C32 2 0.3024 0.4679 0.0243 1.0
C C33 2 0.3373 0.9033 0.9908 1.0
C C34 2 0.3873 0.6933 0.4235 1.0
C C35 2 0.3895 0.5999 0.3436 1.0
C C36 2 0.4146 0.1606 0.6919 1.0
C C37 2 0.4664 0.7917 0.4098 1.0
N N38 2 0.2127 0.3553 0.2532 1.0
Cl Cl39 2 0.0042 0.1740 0.0291 1.0
Cl Cl40 2 0.2700 0.7806 0.7281 1.0
O O41 2 0.2919 0.5291 0.3681 1.0
O O42 2 0.3602 0.2258 0.7720 1.0
O O43 2 0.3741 0.0515 0.6886 1.0
O O44 2 0.4929 0.5947 0.2511 1.0
]
|
[0.356,0.314,0.504,0.578,0.42,0.496,0.394,0.315,0.45,0.425,0.35,0.41,0.299,0.368,0.413,0.285,0.579,0.378,0.595,0.618,1.0,0.991,0.849,0.761,0.759,0.669,0.636,0.616,0.613,0.61,0.604,0.585,0.584,0.563,0.548,0.546,0.537,0.527,0.519,0.505]
|
COD
|
2220756
|
C24H20P2S
|
data_[P8H80C96S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3267]
_cell_length_b [13.6496]
_cell_length_c [16.0484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H20C24S]
_chemical_formula_sum '[P8 H80 C96 S4]'
_cell_volume [2042.1222]
_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 0.3543 0.6973 0.1081 1.0
P P1 4 0.4687 0.1561 0.4750 1.0
H H2 4 0.0218 0.1789 0.3094 1.0
H H3 4 0.0422 0.0903 0.9620 1.0
H H4 4 0.0456 0.0244 0.2501 1.0
H H5 4 0.0496 0.1257 0.1034 1.0
H H6 4 0.1140 0.1127 0.5568 1.0
H H7 4 0.1161 0.7325 0.3414 1.0
H H8 4 0.1298 0.6641 0.6265 1.0
H H9 4 0.1500 0.1701 0.6922 1.0
H H10 4 0.1989 0.5421 0.0203 1.0
H H11 4 0.2001 0.2401 0.4004 1.0
H H12 4 0.2472 0.5706 0.7833 1.0
H H13 4 0.2627 0.0725 0.7922 1.0
H H14 4 0.2841 0.6882 0.9292 1.0
H H15 4 0.3203 0.5128 0.6156 1.0
H H16 4 0.3249 0.5026 0.4707 1.0
H H17 4 0.3439 0.5841 0.2585 1.0
H H18 4 0.3768 0.1239 0.1972 1.0
H H19 4 0.3881 0.1439 0.9065 1.0
H H20 4 0.4255 0.5111 0.8750 1.0
H H21 4 0.4360 0.2283 0.6337 1.0
C C22 4 0.0207 0.6558 0.4322 1.0
C C23 4 0.0248 0.6351 0.5160 1.0
C C24 4 0.1043 0.1404 0.3225 1.0
C C25 4 0.1178 0.7198 0.3997 1.0
C C26 4 0.1180 0.0488 0.2875 1.0
C C27 4 0.1265 0.6793 0.5687 1.0
C C28 4 0.1620 0.0730 0.5974 1.0
C C29 4 0.1824 0.1066 0.6777 1.0
C C30 4 0.2104 0.1768 0.3767 1.0
C C31 4 0.2118 0.5192 0.0760 1.0
C C32 4 0.2186 0.7338 0.9516 1.0
C C33 4 0.2235 0.7458 0.5366 1.0
C C34 4 0.2377 0.5073 0.8071 1.0
C C35 4 0.2495 0.0487 0.7368 1.0
C C36 4 0.2804 0.5785 0.1354 1.0
C C37 4 0.2985 0.5442 0.2170 1.0
C C38 4 0.3317 0.1212 0.3964 1.0
C C39 4 0.3440 0.0282 0.3615 1.0
C C40 4 0.3452 0.0473 0.0898 1.0
C C41 4 0.3481 0.0532 0.0037 1.0
C C42 4 0.3783 0.1282 0.1381 1.0
C C43 4 0.3848 0.1405 0.9656 1.0
C C44 4 0.4137 0.2160 0.1003 1.0
C C45 4 0.4169 0.2234 0.0136 1.0
S S46 4 0.3998 0.7223 0.7057 1.0
]
|
[0.252,0.248,0.241,0.321,0.331,0.282,0.287,0.198,0.164,0.105,0.38,0.347,0.262,0.259,0.485,0.255,0.257,0.511,0.265,0.122,1.0,0.938,0.849,0.762,0.628,0.588,0.569,0.567,0.482,0.479,0.458,0.454,0.451,0.423,0.415,0.385,0.381,0.376,0.371,0.356]
|
COD
|
2207033
|
C12H30N2O6
|
data_[H60C24N4O12]
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 [7.4789]
_cell_length_b [7.6632]
_cell_length_c [14.3740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C6NO3]
_chemical_formula_sum '[H60 C24 N4 O12]'
_cell_volume [823.4211]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0100 0.7310 0.2368 1.0
H H1 4 0.0420 0.0910 0.6038 1.0
H H2 4 0.0760 0.0870 0.7819 1.0
H H3 4 0.1090 0.1800 0.5289 1.0
H H4 4 0.1600 0.5620 0.4673 1.0
H H5 4 0.1760 0.0010 0.1340 1.0
H H6 4 0.1920 0.0340 0.5601 1.0
H H7 4 0.2600 0.6850 0.6498 1.0
H H8 4 0.2920 0.7180 0.3493 1.0
H H9 4 0.3030 0.2270 0.2615 1.0
H H10 4 0.3180 0.2220 0.8675 1.0
H H11 4 0.3540 0.5330 0.5127 1.0
H H12 4 0.4630 0.0290 0.4077 1.0
H H13 4 0.4650 0.5380 0.8027 1.0
H H14 4 0.4900 0.7120 0.3926 1.0
C C15 4 0.0663 0.2034 0.8078 1.0
C C16 4 0.1842 0.6169 0.6081 1.0
C C17 4 0.2485 0.2170 0.3187 1.0
C C18 4 0.2540 0.6088 0.5119 1.0
C C19 4 0.3739 0.7234 0.8921 1.0
C C20 4 0.4015 0.5399 0.8608 1.0
N N21 4 0.1463 0.1279 0.5810 1.0
O O22 4 0.0131 0.6967 0.6042 1.0
O O23 4 0.2320 0.0394 0.3433 1.0
O O24 4 0.3071 0.7231 0.9831 1.0
]
|
[0.232,0.302,0.492,0.31,0.581,0.299,0.264,0.391,0.275,0.295,0.195,0.38,0.763,0.332,0.481,0.563,0.593,0.304,0.577,0.258,1.0,0.715,0.563,0.427,0.373,0.355,0.324,0.318,0.301,0.3,0.287,0.283,0.272,0.267,0.251,0.247,0.226,0.21,0.205,0.205]
|
COD
|
2300186
|
C26H16FeN6S2
|
data_[Fe4H64C104S8N24]
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 [Pbcn]
_cell_length_a [13.1928]
_cell_length_b [9.9503]
_cell_length_c [17.1498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [FeH16C26(SN3)2]
_chemical_formula_sum '[Fe4 H64 C104 S8 N24]'
_cell_volume [2251.2940]
_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 0.0000 0.1748 0.2500 1.0
H H1 8 0.0269 0.2640 0.5150 1.0
H H2 8 0.0759 0.4730 0.6783 1.0
H H3 8 0.1022 0.3020 0.7696 1.0
H H4 8 0.1375 0.1750 0.9530 1.0
H H5 8 0.1433 0.3520 0.0883 1.0
H H6 8 0.1482 0.0020 0.8639 1.0
H H7 8 0.2166 0.2510 0.5307 1.0
H H8 8 0.2267 0.2580 0.2974 1.0
C C9 8 0.0179 0.1901 0.5499 1.0
C C10 8 0.0755 0.1400 0.9305 1.0
C C11 8 0.0824 0.0371 0.8750 1.0
C C12 8 0.0861 0.3869 0.3758 1.0
C C13 8 0.0911 0.0301 0.6389 1.0
C C14 8 0.1057 0.1338 0.5846 1.0
C C15 8 0.1412 0.4488 0.6922 1.0
C C16 8 0.1589 0.3472 0.7448 1.0
C C17 8 0.1781 0.0319 0.1754 1.0
C C18 8 0.2060 0.1784 0.5669 1.0
C C19 8 0.2120 0.3790 0.1012 1.0
C C20 8 0.2237 0.4871 0.1561 1.0
C C21 8 0.2411 0.1905 0.2606 1.0
S S22 8 0.1481 0.4849 0.4353 1.0
N N23 8 0.0020 0.0159 0.3398 1.0
N N24 8 0.0416 0.3162 0.3338 1.0
N N25 8 0.1611 0.1329 0.2273 1.0
]
|
[0.228,0.456,0.275,0.429,0.293,0.347,0.593,0.308,0.429,0.512,0.338,0.561,0.212,0.664,0.32,0.639,0.464,0.612,0.772,0.149,1.0,0.317,0.267,0.213,0.182,0.17,0.169,0.164,0.161,0.157,0.135,0.127,0.116,0.114,0.112,0.108,0.095,0.094,0.092,0.088]
|
COD
|
2208552
|
C20H21NO4
|
data_[H84C80N4O16]
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 [7.3670]
_cell_length_b [8.3770]
_cell_length_c [27.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H21C20NO4]
_chemical_formula_sum '[H84 C80 N4 O16]'
_cell_volume [1707.9789]
_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 0.0132 0.8141 0.4008 1.0
H H1 4 0.0333 0.1970 0.9793 1.0
H H2 4 0.0336 0.6717 0.7545 1.0
H H3 4 0.0363 0.3473 0.7523 1.0
H H4 4 0.0417 0.5552 0.6157 1.0
H H5 4 0.0512 0.9938 0.6796 1.0
H H6 4 0.0744 0.6956 0.4415 1.0
H H7 4 0.0954 0.1226 0.1620 1.0
H H8 4 0.1023 0.4702 0.2646 1.0
H H9 4 0.1174 0.2763 0.0560 1.0
H H10 4 0.1275 0.3461 0.5446 1.0
H H11 4 0.1289 0.1030 0.8143 1.0
H H12 4 0.1479 0.9445 0.1723 1.0
H H13 4 0.1559 0.1036 0.9000 1.0
H H14 4 0.1640 0.6887 0.0491 1.0
H H15 4 0.1699 0.5155 0.1837 1.0
H H16 4 0.1811 0.2743 0.8331 1.0
H H17 4 0.1870 0.3729 0.3965 1.0
H H18 4 0.2147 0.1284 0.6003 1.0
H H19 4 0.2215 0.7883 0.9124 1.0
H H20 4 0.2407 0.6061 0.0025 1.0
C C21 4 0.0070 0.7911 0.4347 1.0
C C22 4 0.0187 0.7832 0.5367 1.0
C C23 4 0.0202 0.5261 0.2455 1.0
C C24 4 0.0293 0.7807 0.5876 1.0
C C25 4 0.0458 0.1417 0.8846 1.0
C C26 4 0.0611 0.1353 0.3290 1.0
C C27 4 0.0622 0.7745 0.7403 1.0
C C28 4 0.0623 0.5526 0.1973 1.0
C C29 4 0.0826 0.9088 0.5105 1.0
C C30 4 0.0868 0.1935 0.8331 1.0
C C31 4 0.1068 0.9088 0.6114 1.0
C C32 4 0.1296 0.9104 0.6661 1.0
C C33 4 0.1397 0.0797 0.2339 1.0
C C34 4 0.1541 0.0414 0.5346 1.0
C C35 4 0.1662 0.0403 0.5844 1.0
C C36 4 0.1759 0.0543 0.1805 1.0
C C37 4 0.2134 0.2644 0.3865 1.0
C C38 4 0.2201 0.1871 0.3093 1.0
C C39 4 0.2339 0.8364 0.7616 1.0
C C40 4 0.2351 0.3162 0.5272 1.0
N N41 4 0.0788 0.7574 0.6878 1.0
O O42 4 0.0495 0.1819 0.3767 1.0
O O43 4 0.0821 0.9204 0.4612 1.0
O O44 4 0.1784 0.7343 0.8438 1.0
O O45 4 0.2091 0.1650 0.5057 1.0
]
|
[0.178,0.181,0.296,0.51,0.281,0.271,0.235,0.192,0.238,0.274,0.276,0.259,0.253,0.292,0.439,0.471,0.363,0.492,0.289,0.268,1.0,0.913,0.74,0.628,0.517,0.497,0.458,0.447,0.414,0.258,0.253,0.226,0.219,0.214,0.195,0.179,0.175,0.162,0.158,0.149]
|
COD
|
2208653
|
C19H36ClN3
|
data_[H144C76N12Cl4]
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
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [12.6411]
_cell_length_b [12.6411]
_cell_length_c [12.6411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [H36C19N3Cl]
_chemical_formula_sum '[H144 C76 N12 Cl4]'
_cell_volume [2020.0150]
_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 12 0.0015 0.3038 0.1556 1.0
H H1 12 0.0072 0.5698 0.5948 1.0
H H2 12 0.0151 0.9839 0.2305 1.0
H H3 12 0.0336 0.6875 0.7806 1.0
H H4 12 0.0375 0.3306 0.3580 1.0
H H5 12 0.0440 0.8583 0.6661 1.0
H H6 12 0.0445 0.3760 0.9193 1.0
H H7 12 0.0484 0.8196 0.9056 1.0
H H8 12 0.0593 0.1078 0.7404 1.0
H H9 12 0.1141 0.2831 0.7702 1.0
H H10 12 0.1258 0.2148 0.8733 1.0
H H11 12 0.1402 0.3244 0.2880 1.0
C C12 12 0.0020 0.3227 0.8839 1.0
C C13 12 0.0119 0.1581 0.7737 1.0
C C14 12 0.0359 0.4363 0.2357 1.0
C C15 12 0.0531 0.6033 0.6463 1.0
C C16 12 0.0751 0.2451 0.8242 1.0
C C17 12 0.0895 0.3723 0.3200 1.0
C C18 4 0.1045 0.8955 0.3955 1.0
N N19 12 0.0209 0.8677 0.3378 1.0
Cl Cl20 4 0.1393 0.1393 0.1393 1.0
]
|
[0.271,0.271,0.247,0.314,0.191,0.191,0.234,0.234,0.51,0.51,0.221,0.41,0.41,0.11,0.342,0.342,0.282,0.36,0.36,0.293,1.0,0.987,0.439,0.346,0.335,0.324,0.311,0.308,0.287,0.286,0.25,0.236,0.233,0.165,0.152,0.149,0.123,0.114,0.111,0.107]
|
COD
|
2230652
|
C21H19NOS
|
data_[H76C84S4N4O4]
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 [11.1741]
_cell_length_b [5.6788]
_cell_length_c [28.5408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C21SNO]
_chemical_formula_sum '[H76 C84 S4 N4 O4]'
_cell_volume [1725.5285]
_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 0.0049 0.6616 0.4564 1.0
H H1 4 0.0672 0.0088 0.2792 1.0
H H2 4 0.1112 0.1591 0.1310 1.0
H H3 4 0.1196 0.2084 0.9239 1.0
H H4 4 0.1215 0.1889 0.8357 1.0
H H5 4 0.1242 0.0245 0.2083 1.0
H H6 4 0.1751 0.6503 0.5268 1.0
H H7 4 0.1978 0.2301 0.6027 1.0
H H8 4 0.2364 0.6257 0.3214 1.0
H H9 4 0.2905 0.2285 0.9935 1.0
H H10 4 0.2930 0.6426 0.2507 1.0
H H11 4 0.2964 0.0013 0.6753 1.0
H H12 4 0.3155 0.5429 0.0457 1.0
H H13 4 0.3644 0.0510 0.3916 1.0
H H14 4 0.3824 0.7263 0.9517 1.0
H H15 4 0.3901 0.1470 0.3141 1.0
H H16 4 0.3973 0.6157 0.6035 1.0
H H17 4 0.4762 0.0080 0.2922 1.0
H H18 4 0.4994 0.0636 0.9540 1.0
C C19 4 0.0438 0.5215 0.9328 1.0
C C20 4 0.0615 0.7137 0.9638 1.0
C C21 4 0.0678 0.5039 0.1124 1.0
C C22 4 0.1125 0.1370 0.2734 1.0
C C23 4 0.1304 0.1610 0.4445 1.0
C C24 4 0.1452 0.1835 0.8072 1.0
C C25 4 0.1469 0.1466 0.2310 1.0
C C26 4 0.1581 0.2008 0.6280 1.0
C C27 4 0.1635 0.7203 0.0059 1.0
C C28 4 0.2133 0.5046 0.2985 1.0
C C29 4 0.2145 0.1649 0.7216 1.0
C C30 4 0.2321 0.1497 0.4863 1.0
C C31 4 0.2473 0.5143 0.2562 1.0
C C32 4 0.2478 0.5382 0.0171 1.0
C C33 4 0.2593 0.1565 0.6767 1.0
C C34 4 0.4115 0.5843 0.8919 1.0
C C35 4 0.4229 0.7500 0.4280 1.0
C C36 4 0.4461 0.0183 0.1049 1.0
C C37 4 0.4555 0.1820 0.1419 1.0
C C38 4 0.4701 0.6174 0.8557 1.0
C C39 4 0.4933 0.5490 0.4298 1.0
S S40 4 0.3847 0.1205 0.1881 1.0
N N41 4 0.4566 0.0470 0.3191 1.0
O O42 4 0.0849 0.6874 0.1350 1.0
]
|
[0.415,0.38,0.227,0.251,0.546,0.566,0.358,0.548,0.394,0.573,0.829,0.685,0.2,0.381,0.381,0.251,0.309,0.546,0.975,0.195,1.0,0.955,0.826,0.588,0.499,0.476,0.345,0.299,0.284,0.266,0.255,0.236,0.234,0.229,0.224,0.201,0.199,0.19,0.187,0.182]
|
COD
|
2223393
|
C6H7IN2S
|
data_[H14C12S2I2N4]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4024]
_cell_length_b [8.1943]
_cell_length_c [12.6815]
_cell_angle_alpha [102.4850]
_cell_angle_beta [96.4960]
_cell_angle_gamma [102.2880]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C6SIN2]
_chemical_formula_sum '[H14 C12 S2 I2 N4]'
_cell_volume [430.3132]
_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 0.1891 0.5734 0.1126 1.0
H H1 2 0.2284 0.3955 0.3273 1.0
H H2 2 0.3101 0.5592 0.2239 1.0
H H3 2 0.3347 0.0615 0.7859 1.0
H H4 2 0.3698 0.2397 0.4379 1.0
H H5 2 0.4211 0.9823 0.6080 1.0
H H6 2 0.4860 0.9132 0.9102 1.0
C C7 2 0.2468 0.3524 0.1148 1.0
C C8 2 0.3138 0.3026 0.3024 1.0
C C9 2 0.3541 0.2583 0.1943 1.0
C C10 2 0.4263 0.9700 0.7642 1.0
C C11 2 0.4755 0.9222 0.6587 1.0
C C12 2 0.4852 0.1197 0.1621 1.0
S S13 2 0.1191 0.2495 0.9840 1.0
I I14 2 0.0868 0.2921 0.6087 1.0
N N15 2 0.2489 0.5132 0.1550 1.0
N N16 2 0.3984 0.2110 0.3711 1.0
]
|
[0.292,0.291,0.26,0.301,0.322,0.335,0.255,0.333,0.409,0.396,0.426,0.266,0.247,0.403,0.325,0.503,0.244,0.301,0.283,0.466,1.0,0.884,0.773,0.763,0.758,0.719,0.665,0.615,0.6,0.59,0.589,0.53,0.45,0.438,0.43,0.402,0.402,0.393,0.373,0.366]
|
COD
|
2226338
|
C19H22N2O2S2
|
data_[H88C76S8N8O8]
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 [11.2233]
_cell_length_b [15.4228]
_cell_length_c [12.3027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C19S2(NO)2]
_chemical_formula_sum '[H88 C76 S8 N8 O8]'
_cell_volume [1820.2346]
_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 0.0870 0.5910 0.2350 1.0
H H1 4 0.0960 0.6080 0.4820 1.0
H H2 4 0.1040 0.1910 0.0920 1.0
H H3 4 0.1410 0.1530 0.9080 1.0
H H4 4 0.1420 0.0870 0.9980 1.0
H H5 4 0.1450 0.7040 0.4830 1.0
H H6 4 0.1475 0.0259 0.5964 1.0
H H7 4 0.2121 0.0795 0.7229 1.0
H H8 4 0.2160 0.5230 0.8840 1.0
H H9 4 0.2586 0.0770 0.2556 1.0
H H10 4 0.3040 0.6390 0.6790 1.0
H H11 4 0.3070 0.5350 0.4630 1.0
H H12 4 0.3178 0.1686 0.6656 1.0
H H13 4 0.3256 0.0829 0.6009 1.0
H H14 4 0.3460 0.5820 0.8830 1.0
H H15 4 0.3830 0.2020 0.9060 1.0
H H16 4 0.3840 0.0681 0.3964 1.0
H H17 4 0.4182 0.1321 0.2027 1.0
H H18 4 0.4556 0.5731 0.2702 1.0
H H19 4 0.4581 0.6183 0.1573 1.0
H H20 4 0.4690 0.0770 0.8880 1.0
H H21 4 0.4930 0.6990 0.9250 1.0
C C22 4 0.0220 0.2138 0.4561 1.0
C C23 4 0.0280 0.5712 0.6714 1.0
C C24 4 0.0340 0.1908 0.0017 1.0
C C25 4 0.0805 0.1256 0.9370 1.0
C C26 4 0.1063 0.6613 0.5194 1.0
C C27 4 0.1071 0.7039 0.1714 1.0
C C28 4 0.1673 0.0841 0.6312 1.0
C C29 4 0.2094 0.6542 0.6617 1.0
C C30 4 0.2155 0.7395 0.7235 1.0
C C31 4 0.2624 0.1260 0.6005 1.0
C C32 4 0.2666 0.5408 0.8317 1.0
C C33 4 0.2701 0.6418 0.3510 1.0
C C34 4 0.3232 0.7221 0.3398 1.0
C C35 4 0.3309 0.0382 0.3156 1.0
C C36 4 0.3469 0.5865 0.4544 1.0
C C37 4 0.4588 0.7458 0.4344 1.0
C C38 4 0.4663 0.1909 0.9642 1.0
C C39 4 0.4779 0.6130 0.5455 1.0
C C40 4 0.4859 0.0914 0.2611 1.0
S S41 4 0.0071 0.1420 0.5702 1.0
S S42 4 0.1754 0.1772 0.4526 1.0
N N43 4 0.1383 0.6320 0.2466 1.0
N N44 4 0.1631 0.5838 0.7142 1.0
O O45 4 0.0128 0.0157 0.7826 1.0
O O46 4 0.4150 0.0167 0.2731 1.0
]
|
[0.232,0.253,0.227,0.164,0.265,0.096,0.33,0.218,0.218,0.355,0.297,0.295,0.379,0.405,0.58,0.391,0.242,0.517,0.322,0.496,1.0,0.826,0.594,0.55,0.542,0.539,0.473,0.367,0.36,0.337,0.323,0.291,0.271,0.27,0.265,0.253,0.248,0.244,0.243,0.216]
|
COD
|
2213535
|
C18H16N2OS
|
data_[H288C324S18N36O18]
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 [R-3]
_cell_length_a [18.8437]
_cell_length_b [18.8437]
_cell_length_c [23.5610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H16C18SN2O]
_chemical_formula_sum '[H288 C324 S18 N36 O18]'
_cell_volume [7245.3057]
_cell_formula_units_Z [18]
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 18 0.0074 0.6448 0.8705 1.0
H H1 18 0.0078 0.6289 0.9372 1.0
H H2 18 0.0099 0.4426 0.1070 1.0
H H3 18 0.0139 0.4984 0.4425 1.0
H H4 18 0.0171 0.1112 0.7357 1.0
H H5 18 0.0194 0.1838 0.7722 1.0
H H6 18 0.0196 0.1423 0.2996 1.0
H H7 18 0.0203 0.1109 0.1576 1.0
H H8 18 0.0212 0.1885 0.7044 1.0
H H9 18 0.0347 0.2839 0.0110 1.0
H H10 18 0.0397 0.2820 0.8884 1.0
H H11 18 0.0493 0.4819 0.9610 1.0
H H12 18 0.0530 0.1714 0.4342 1.0
H H13 18 0.0567 0.1210 0.9217 1.0
H H14 18 0.0567 0.8567 0.9951 1.0
H H15 18 0.0813 0.5255 0.8315 1.0
C C16 18 0.0004 0.8359 0.5695 1.0
C C17 18 0.0025 0.8272 0.7172 1.0
C C18 18 0.0025 0.5989 0.4299 1.0
C C19 18 0.0041 0.7325 0.4122 1.0
C C20 18 0.0128 0.3037 0.2571 1.0
C C21 18 0.0159 0.7741 0.5703 1.0
C C22 18 0.0179 0.3959 0.0991 1.0
C C23 18 0.0226 0.8347 0.9627 1.0
C C24 18 0.0230 0.1463 0.1279 1.0
C C25 18 0.0271 0.8861 0.9193 1.0
C C26 18 0.0315 0.2486 0.0409 1.0
C C27 18 0.0392 0.1705 0.7377 1.0
C C28 18 0.0413 0.5527 0.4281 1.0
C C29 18 0.0448 0.2574 0.2802 1.0
C C30 18 0.0527 0.4670 0.7551 1.0
C C31 18 0.0698 0.5176 0.2447 1.0
C C32 18 0.0771 0.2300 0.1323 1.0
C C33 18 0.0819 0.8682 0.7388 1.0
S S34 18 0.0690 0.1571 0.5757 1.0
N N35 18 0.0241 0.4367 0.2488 1.0
N N36 18 0.0348 0.5660 0.2412 1.0
O O37 18 0.0477 0.8081 0.4086 1.0
]
|
[0.404,0.538,0.599,0.277,0.535,0.968,0.683,0.403,0.333,0.402,0.3,0.609,0.458,0.535,0.984,0.815,0.437,0.925,0.882,0.888,1.0,0.867,0.703,0.696,0.636,0.574,0.416,0.377,0.353,0.348,0.334,0.284,0.271,0.267,0.244,0.243,0.21,0.202,0.197,0.191]
|
COD
|
2222244
|
C20H19F2NO
|
data_[H38C40N2O2F4]
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 [P-1]
_cell_length_a [7.4699]
_cell_length_b [10.6621]
_cell_length_c [10.7131]
_cell_angle_alpha [78.0270]
_cell_angle_beta [78.9460]
_cell_angle_gamma [87.2010]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C20NOF2]
_chemical_formula_sum '[H38 C40 N2 O2 F4]'
_cell_volume [819.1587]
_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 0.0116 0.6824 0.3002 1.0
H H1 2 0.0289 0.3419 0.3180 1.0
H H2 2 0.0693 0.9653 0.3866 1.0
H H3 2 0.0925 0.4196 0.8758 1.0
H H4 2 0.0971 0.7926 0.9847 1.0
H H5 2 0.1290 0.1358 0.8399 1.0
H H6 2 0.1396 0.6370 0.4842 1.0
H H7 2 0.1607 0.5502 0.8941 1.0
H H8 2 0.1694 0.3730 0.0734 1.0
H H9 2 0.2294 0.9645 0.6109 1.0
H H10 2 0.2755 0.4987 0.6847 1.0
H H11 2 0.3111 0.8465 0.7974 1.0
H H12 2 0.3306 0.2767 0.3031 1.0
H H13 2 0.3485 0.4532 0.0261 1.0
H H14 2 0.3499 0.0869 0.9585 1.0
H H15 2 0.4101 0.1616 0.7234 1.0
H H16 2 0.4243 0.5403 0.7526 1.0
H H17 2 0.4408 0.2431 0.0594 1.0
H H18 2 0.4567 0.6349 0.3311 1.0
C C19 2 0.0185 0.6638 0.4903 1.0
C C20 2 0.0352 0.0150 0.3126 1.0
C C21 2 0.0587 0.3089 0.6204 1.0
C C22 2 0.0618 0.8406 0.9103 1.0
C C23 2 0.0817 0.3240 0.3916 1.0
C C24 2 0.1194 0.1216 0.0860 1.0
C C25 2 0.1423 0.9442 0.6865 1.0
C C26 2 0.1613 0.0492 0.2002 1.0
C C27 2 0.1906 0.8731 0.7978 1.0
C C28 2 0.1990 0.4643 0.8829 1.0
C C29 2 0.2390 0.2689 0.6146 1.0
C C30 2 0.2607 0.2853 0.3827 1.0
C C31 2 0.2684 0.1606 0.9680 1.0
C C32 2 0.2715 0.3950 0.0020 1.0
C C33 2 0.3290 0.2355 0.7324 1.0
C C34 2 0.3352 0.2593 0.4931 1.0
C C35 2 0.3381 0.4735 0.7576 1.0
C C36 2 0.3813 0.2724 0.9843 1.0
C C37 2 0.4445 0.3477 0.7447 1.0
C C38 2 0.4739 0.6939 0.1358 1.0
N N39 2 0.1901 0.1995 0.8506 1.0
O O40 2 0.3124 0.6969 0.1346 1.0
F F41 2 0.3376 0.0111 0.2009 1.0
F F42 2 0.4879 0.7802 0.5172 1.0
]
|
[0.303,0.165,0.241,0.216,0.281,0.229,0.515,0.211,0.458,0.189,0.46,0.435,0.354,0.328,0.341,0.303,0.23,0.362,0.515,0.584,1.0,0.394,0.339,0.335,0.285,0.245,0.207,0.207,0.157,0.146,0.144,0.14,0.131,0.123,0.117,0.115,0.097,0.091,0.09,0.087]
|
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