Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 0
28
| CIF
stringlengths 765
50.8k
| Condition Vector
stringlengths 195
248
|
|---|---|---|---|---|
COD
|
2232297
|
C12H13N3O3
|
data_[H104C96N24O24]
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 [Pbca]
_cell_length_a [10.4840]
_cell_length_b [11.2600]
_cell_length_c [20.0330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H13C12(NO)3]
_chemical_formula_sum '[H104 C96 N24 O24]'
_cell_volume [2364.8924]
_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 0.0160 0.1267 0.7853 1.0
H H1 8 0.0167 0.1288 0.3763 1.0
H H2 8 0.0350 0.6816 0.4864 1.0
H H3 8 0.0360 0.1958 0.9447 1.0
H H4 8 0.0825 0.2010 0.1141 1.0
H H5 8 0.0965 0.0488 0.6398 1.0
H H6 8 0.1541 0.7443 0.4211 1.0
H H7 8 0.1960 0.6964 0.2804 1.0
H H8 8 0.2120 0.0068 0.3114 1.0
H H9 8 0.2240 0.5073 0.4672 1.0
H H10 8 0.2398 0.2085 0.6838 1.0
H H11 8 0.2462 0.1171 0.5580 1.0
H H12 8 0.2491 0.6564 0.9020 1.0
C C13 8 0.0477 0.6012 0.0897 1.0
C C14 8 0.0498 0.0589 0.1731 1.0
C C15 8 0.0519 0.5082 0.3700 1.0
C C16 8 0.0699 0.6684 0.0338 1.0
C C17 8 0.0906 0.0000 0.2307 1.0
C C18 8 0.1073 0.1675 0.1570 1.0
C C19 8 0.1109 0.0063 0.6005 1.0
C C20 8 0.1594 0.6258 0.9863 1.0
C C21 8 0.1843 0.0500 0.2710 1.0
C C22 8 0.1959 0.0441 0.5548 1.0
C C23 8 0.2018 0.2157 0.1967 1.0
C C24 8 0.2398 0.1567 0.2532 1.0
N N25 8 0.0068 0.7267 0.5215 1.0
N N26 8 0.1873 0.6826 0.9295 1.0
N N27 8 0.2188 0.5223 0.9992 1.0
O O28 8 0.0409 0.6052 0.7502 1.0
O O29 8 0.0897 0.0965 0.8584 1.0
O O30 8 0.0989 0.5705 0.4166 1.0
]
|
[0.255,0.175,0.298,0.276,0.195,0.561,0.23,0.431,0.326,0.273,0.358,0.613,0.197,0.582,0.301,0.419,0.205,0.281,0.313,0.398,1.0,0.667,0.665,0.417,0.394,0.294,0.283,0.24,0.23,0.186,0.17,0.164,0.162,0.155,0.153,0.153,0.144,0.141,0.137,0.134]
|
COD
|
2243983
|
C68H46O20Sr3
|
data_[Sr3H46C68O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [9.2400]
_cell_length_b [11.3300]
_cell_length_c [19.4140]
_cell_angle_alpha [80.1470]
_cell_angle_beta [81.8150]
_cell_angle_gamma [85.4940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr3H46(C17O5)4]
_chemical_formula_sum '[Sr3 H46 C68 O20]'
_cell_volume [1978.9962]
_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
[
Sr Sr0 2 0.1586 0.9661 0.9083 1.0
Sr Sr1 1 0.5000 0.0000 0.0000 1.0
H H2 2 0.0020 0.6441 0.2816 1.0
H H3 2 0.0034 0.6586 0.6682 1.0
H H4 2 0.0327 0.2423 0.8279 1.0
H H5 2 0.0367 0.5397 0.5793 1.0
H H6 2 0.0430 0.0980 0.1846 1.0
H H7 2 0.1275 0.2434 0.5369 1.0
H H8 2 0.1275 0.1351 0.6510 1.0
H H9 2 0.1440 0.0740 0.1332 1.0
H H10 2 0.1597 0.4172 0.2322 1.0
H H11 2 0.1860 0.6975 0.3852 1.0
H H12 2 0.2158 0.2938 0.1464 1.0
H H13 2 0.2177 0.9656 0.7122 1.0
H H14 2 0.2630 0.1940 0.9506 1.0
H H15 2 0.3280 0.1730 0.8884 1.0
H H16 2 0.3331 0.2910 0.4206 1.0
H H17 2 0.3342 0.8619 0.5669 1.0
H H18 2 0.3661 0.7451 0.4768 1.0
H H19 2 0.4070 0.7525 0.1153 1.0
H H20 2 0.4121 0.8327 0.7709 1.0
H H21 2 0.4328 0.4567 0.5730 1.0
H H22 2 0.4356 0.3467 0.6860 1.0
H H23 2 0.4412 0.6295 0.2220 1.0
H H24 2 0.4733 0.7156 0.6820 1.0
C C25 2 0.0637 0.7341 0.1827 1.0
C C26 2 0.0781 0.6755 0.6295 1.0
C C27 2 0.0844 0.6651 0.2476 1.0
C C28 2 0.0973 0.6048 0.5764 1.0
C C29 2 0.1441 0.8433 0.6854 1.0
C C30 2 0.1636 0.8484 0.0648 1.0
C C31 2 0.1667 0.7704 0.6266 1.0
C C32 2 0.1838 0.7687 0.1334 1.0
C C33 2 0.1891 0.2652 0.5674 1.0
C C34 2 0.1897 0.2000 0.6352 1.0
C C35 2 0.2058 0.6300 0.5191 1.0
C C36 2 0.2169 0.6149 0.3923 1.0
C C37 2 0.2257 0.6262 0.2631 1.0
C C38 2 0.2315 0.5568 0.4608 1.0
C C39 2 0.2453 0.3649 0.2326 1.0
C C40 2 0.2462 0.5552 0.3339 1.0
C C41 2 0.2713 0.4329 0.4716 1.0
C C42 2 0.2739 0.7967 0.5696 1.0
C C43 2 0.2779 0.3622 0.5437 1.0
C C44 2 0.2794 0.2923 0.1810 1.0
C C45 2 0.2808 0.1667 0.7551 1.0
C C46 2 0.2819 0.2301 0.6801 1.0
C C47 2 0.2928 0.7267 0.5160 1.0
C C48 2 0.2956 0.4328 0.3440 1.0
C C49 2 0.3040 0.3740 0.4132 1.0
C C50 2 0.3246 0.7297 0.1487 1.0
C C51 2 0.3355 0.3623 0.2852 1.0
C C52 2 0.3451 0.6575 0.2128 1.0
C C53 2 0.3708 0.3917 0.5886 1.0
C C54 2 0.3723 0.3261 0.6559 1.0
C C55 2 0.4067 0.2170 0.1797 1.0
C C56 2 0.4424 0.1358 0.1250 1.0
C C57 2 0.4636 0.2870 0.2831 1.0
C C58 2 0.4996 0.2163 0.2304 1.0
O O59 2 0.0351 0.8782 0.0492 1.0
O O60 2 0.0443 0.8268 0.7337 1.0
O O61 2 0.0629 0.0629 0.1496 1.0
O O62 2 0.2219 0.0651 0.7739 1.0
O O63 2 0.2397 0.9248 0.6795 1.0
O O64 2 0.2775 0.8830 0.0241 1.0
O O65 2 0.3169 0.1415 0.9306 1.0
O O66 2 0.3343 0.2201 0.7963 1.0
O O67 2 0.3439 0.1235 0.0876 1.0
O O68 2 0.4331 0.9171 0.8823 1.0
]
|
[0.23,0.273,0.229,0.246,0.447,0.319,0.216,0.497,0.109,0.329,0.288,0.207,0.454,0.367,0.319,0.515,0.342,0.215,0.308,0.577,1.0,0.733,0.632,0.626,0.609,0.597,0.571,0.519,0.461,0.454,0.442,0.432,0.424,0.42,0.416,0.412,0.4,0.388,0.383,0.377]
|
COD
|
2020116
|
C16H40Cl14N2Si6
|
data_[Si24H160C64N8Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
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 [Pccn]
_cell_length_a [13.6864]
_cell_length_b [20.6309]
_cell_length_c [14.1328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Si3H20C8NCl7]
_chemical_formula_sum '[Si24 H160 C64 N8 Cl56]'
_cell_volume [3990.5763]
_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
[
Si Si0 8 0.0631 0.5970 0.9469 1.0
Si Si1 8 0.1033 0.0785 0.5677 1.0
Si Si2 8 0.1649 0.5201 0.0149 1.0
H H3 8 0.0009 0.1478 0.8952 1.0
H H4 8 0.0040 0.0198 0.0708 1.0
H H5 8 0.0244 0.5179 0.3194 1.0
H H6 8 0.0259 0.2451 0.1319 1.0
H H7 8 0.0454 0.6343 0.2302 1.0
H H8 8 0.0545 0.2196 0.2926 1.0
H H9 8 0.0762 0.6069 0.4705 1.0
H H10 8 0.0763 0.1873 0.9596 1.0
H H11 8 0.0780 0.5111 0.6460 1.0
H H12 8 0.0789 0.6842 0.4693 1.0
H H13 8 0.0791 0.1098 0.9584 1.0
H H14 8 0.0998 0.7387 0.2701 1.0
H H15 8 0.1034 0.0904 0.2143 1.0
H H16 8 0.1147 0.6041 0.3096 1.0
H H17 8 0.1230 0.2071 0.1028 1.0
H H18 8 0.1318 0.0923 0.1047 1.0
H H19 8 0.1453 0.2416 0.7492 1.0
H H20 8 0.1518 0.1816 0.2634 1.0
H H21 8 0.1693 0.7084 0.3497 1.0
H H22 8 0.1898 0.6935 0.2403 1.0
C C23 8 0.0294 0.0230 0.1355 1.0
C C24 8 0.0352 0.6462 0.4637 1.0
C C25 8 0.0366 0.1479 0.9553 1.0
C C26 8 0.0679 0.2076 0.1481 1.0
C C27 8 0.0738 0.6421 0.2936 1.0
C C28 8 0.0763 0.0885 0.1494 1.0
C C29 8 0.1085 0.2177 0.2471 1.0
C C30 8 0.1389 0.7008 0.2879 1.0
N N31 8 0.0092 0.1461 0.1352 1.0
Cl Cl32 8 0.0233 0.0367 0.3814 1.0
Cl Cl33 8 0.0828 0.6831 0.0226 1.0
Cl Cl34 8 0.1163 0.6205 0.8138 1.0
Cl Cl35 8 0.1434 0.0907 0.7082 1.0
Cl Cl36 8 0.1782 0.1538 0.5015 1.0
Cl Cl37 8 0.2238 0.0002 0.9201 1.0
Cl Cl38 8 0.2373 0.5644 0.1264 1.0
]
|
[0.348,0.416,0.358,0.436,0.237,0.095,0.508,0.372,0.332,0.111,0.28,0.589,0.433,0.118,0.406,0.322,0.409,0.442,0.378,0.603,1.0,0.877,0.698,0.68,0.559,0.555,0.552,0.471,0.445,0.4,0.332,0.328,0.324,0.32,0.308,0.299,0.279,0.276,0.259,0.254]
|
COD
|
2224244
|
C18H19N3O2
|
data_[H38C36N6O4]
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 [5.3806]
_cell_length_b [12.3580]
_cell_length_c [13.2812]
_cell_angle_alpha [62.8780]
_cell_angle_beta [84.1350]
_cell_angle_gamma [80.8350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C18N3O2]
_chemical_formula_sum '[H38 C36 N6 O4]'
_cell_volume [775.5299]
_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 0.0093 0.2517 0.2235 1.0
H H1 2 0.0191 0.2984 0.6202 1.0
H H2 2 0.0350 0.7717 0.1870 1.0
H H3 2 0.0510 0.3546 0.1005 1.0
H H4 2 0.1486 0.7950 0.4685 1.0
H H5 2 0.1648 0.4573 0.6923 1.0
H H6 2 0.1664 0.6229 0.8205 1.0
H H7 2 0.1822 0.2585 0.3819 1.0
H H8 2 0.1949 0.9810 0.7881 1.0
H H9 2 0.2357 0.5367 0.0735 1.0
H H10 2 0.2528 0.9368 0.0809 1.0
H H11 2 0.2852 0.8419 0.8240 1.0
H H12 2 0.2890 0.7567 0.0060 1.0
H H13 2 0.3080 0.5101 0.5743 1.0
H H14 2 0.3390 0.3255 0.8623 1.0
H H15 2 0.3660 0.9568 0.4561 1.0
H H16 2 0.3982 0.3782 0.6676 1.0
H H17 2 0.4371 0.3425 0.4478 1.0
H H18 2 0.4882 0.6830 0.9576 1.0
C C19 2 0.0022 0.3386 0.1771 1.0
C C20 2 0.0695 0.7680 0.3376 1.0
C C21 2 0.1012 0.8102 0.2223 1.0
C C22 2 0.1690 0.8239 0.3905 1.0
C C23 2 0.1789 0.3891 0.2208 1.0
C C24 2 0.2304 0.9093 0.1588 1.0
C C25 2 0.2437 0.3315 0.3325 1.0
C C26 2 0.2791 0.4964 0.1491 1.0
C C27 2 0.2993 0.9232 0.3276 1.0
C C28 2 0.3267 0.4598 0.6541 1.0
C C29 2 0.3267 0.9675 0.2112 1.0
C C30 2 0.3375 0.9231 0.7860 1.0
C C31 2 0.3822 0.1652 0.0505 1.0
C C32 2 0.3998 0.3818 0.3715 1.0
C C33 2 0.4077 0.9521 0.6652 1.0
C C34 2 0.4429 0.5452 0.1873 1.0
C C35 2 0.4666 0.7275 0.0027 1.0
C C36 2 0.4976 0.5124 0.6981 1.0
N N37 2 0.4033 0.9796 0.3813 1.0
N N38 2 0.4475 0.3515 0.8857 1.0
N N39 2 0.4571 0.0726 0.1522 1.0
O O40 2 0.2018 0.1628 0.0034 1.0
O O41 2 0.2922 0.9166 0.6137 1.0
]
|
[0.281,0.276,0.265,0.183,0.185,0.497,0.475,0.52,0.201,0.167,0.284,0.423,0.301,0.464,0.554,0.335,0.434,0.336,0.512,0.234,1.0,0.601,0.438,0.252,0.19,0.157,0.148,0.142,0.135,0.13,0.113,0.108,0.097,0.094,0.09,0.088,0.088,0.085,0.083,0.083]
|
COD
|
2207971
|
C11H15CuN4O3S
|
data_[Cu4H60C44S4N16O12]
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 [7.0091]
_cell_length_b [11.1160]
_cell_length_c [19.3360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH15C11SN4O3]
_chemical_formula_sum '[Cu4 H60 C44 S4 N16 O12]'
_cell_volume [1486.1186]
_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 0.2953 0.6680 0.9219 1.0
H H1 4 0.0689 0.0604 0.8972 1.0
H H2 4 0.0905 0.1872 0.5148 1.0
H H3 4 0.1300 0.2411 0.2886 1.0
H H4 4 0.1972 0.2473 0.7154 1.0
H H5 4 0.2101 0.0451 0.6320 1.0
H H6 4 0.2249 0.6179 0.2073 1.0
H H7 4 0.2470 0.0690 0.1050 1.0
H H8 4 0.2556 0.0484 0.8628 1.0
H H9 4 0.2586 0.2202 0.4738 1.0
H H10 4 0.2733 0.0608 0.9444 1.0
H H11 4 0.2823 0.6936 0.6676 1.0
H H12 4 0.3046 0.1914 0.5542 1.0
H H13 4 0.3218 0.6685 0.5534 1.0
H H14 4 0.3482 0.2346 0.7845 1.0
H H15 4 0.4130 0.0820 0.1050 1.0
C C16 4 0.1887 0.6050 0.4094 1.0
C C17 4 0.1974 0.0279 0.9029 1.0
C C18 4 0.2230 0.1718 0.5108 1.0
C C19 4 0.2319 0.5320 0.1163 1.0
C C20 4 0.2329 0.2247 0.2628 1.0
C C21 4 0.2415 0.6290 0.1610 1.0
C C22 4 0.2465 0.0431 0.4945 1.0
C C23 4 0.2552 0.5516 0.0477 1.0
C C24 4 0.2739 0.0304 0.3200 1.0
C C25 4 0.2751 0.7406 0.1376 1.0
C C26 4 0.2981 0.7451 0.5693 1.0
S S27 4 0.3103 0.6237 0.8108 1.0
N N28 4 0.2540 0.0847 0.3795 1.0
N N29 4 0.2604 0.0043 0.4327 1.0
N N30 4 0.2682 0.0967 0.2624 1.0
N N31 4 0.2877 0.6631 0.0249 1.0
O O32 4 0.0355 0.6581 0.4090 1.0
O O33 4 0.3198 0.0407 0.1199 1.0
O O34 4 0.3493 0.6608 0.4162 1.0
]
|
[0.286,0.312,0.42,0.434,0.168,0.474,0.463,0.559,0.189,0.161,0.588,0.312,0.525,0.476,0.608,0.102,0.168,0.575,0.3,0.43,1.0,0.32,0.208,0.199,0.191,0.189,0.163,0.14,0.138,0.132,0.129,0.12,0.112,0.111,0.105,0.105,0.098,0.096,0.088,0.086]
|
COD
|
2015282
|
C8H15N2O5P
|
data_[P4H60C32N8O20]
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 [10.7601]
_cell_length_b [11.9724]
_cell_length_c [8.9122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH15C8N2O5]
_chemical_formula_sum '[P4 H60 C32 N8 O20]'
_cell_volume [1083.2013]
_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 0.1633 0.7198 0.0489 1.0
H H1 4 0.0063 0.6976 0.3970 1.0
H H2 4 0.0091 0.0978 0.7504 1.0
H H3 4 0.0702 0.0292 0.9124 1.0
H H4 4 0.1243 0.1514 0.8957 1.0
H H5 4 0.1370 0.1158 0.5637 1.0
H H6 4 0.1522 0.5340 0.2179 1.0
H H7 4 0.1628 0.0434 0.2683 1.0
H H8 4 0.2383 0.6904 0.8590 1.0
H H9 4 0.2835 0.0671 0.6157 1.0
H H10 4 0.2863 0.5513 0.4811 1.0
H H11 4 0.3528 0.0661 0.9669 1.0
H H12 4 0.3714 0.5387 0.3649 1.0
H H13 4 0.3854 0.5017 0.8655 1.0
H H14 4 0.4285 0.6846 0.7050 1.0
H H15 4 0.4575 0.6351 0.1312 1.0
C C16 4 0.0898 0.0819 0.8391 1.0
C C17 4 0.2190 0.1055 0.6551 1.0
C C18 4 0.2260 0.0991 0.2695 1.0
C C19 4 0.2727 0.2185 0.7181 1.0
C C20 4 0.3103 0.5007 0.4087 1.0
C C21 4 0.3586 0.0716 0.3277 1.0
C C22 4 0.4082 0.2404 0.7742 1.0
C C23 4 0.4511 0.1522 0.3300 1.0
N N24 4 0.1836 0.2014 0.2150 1.0
N N25 4 0.1898 0.0323 0.7768 1.0
O O26 4 0.0785 0.6816 0.4497 1.0
O O27 4 0.0786 0.6373 0.0967 1.0
O O28 4 0.2278 0.6574 0.9378 1.0
O O29 4 0.2712 0.7278 0.6859 1.0
O O30 4 0.4922 0.1568 0.7736 1.0
]
|
[0.354,0.492,0.241,0.456,0.235,0.354,0.202,0.351,0.283,0.507,0.329,0.202,0.508,0.919,0.62,0.288,0.616,0.744,0.528,0.674,1.0,0.862,0.831,0.83,0.804,0.797,0.737,0.716,0.614,0.594,0.584,0.551,0.546,0.546,0.504,0.483,0.477,0.419,0.404,0.403]
|
COD
|
2220295
|
C22H36N2Na2O22Zn2
|
data_[Na2Zn2H36C22N2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [7.9250]
_cell_length_b [8.9890]
_cell_length_c [11.7260]
_cell_angle_alpha [96.2800]
_cell_angle_beta [98.6300]
_cell_angle_gamma [98.9700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaZnH18C11NO11]
_chemical_formula_sum '[Na2 Zn2 H36 C22 N2 O22]'
_cell_volume [808.2009]
_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
[
Na Na0 2 0.2974 0.5042 0.4295 1.0
Zn Zn1 2 0.1803 0.9037 0.3488 1.0
H H2 2 0.0046 0.6401 0.1287 1.0
H H3 2 0.0076 0.3007 0.2899 1.0
H H4 2 0.0272 0.4297 0.2370 1.0
H H5 2 0.0276 0.2489 0.5443 1.0
H H6 2 0.0472 0.8764 0.5419 1.0
H H7 2 0.1214 0.4927 0.6244 1.0
H H8 2 0.1459 0.4646 0.9049 1.0
H H9 2 0.1650 0.2205 0.9937 1.0
H H10 2 0.2243 0.7986 0.8811 1.0
H H11 2 0.2750 0.4329 0.6391 1.0
H H12 2 0.3166 0.2053 0.1739 1.0
H H13 2 0.3614 0.8937 0.6318 1.0
H H14 2 0.3653 0.1200 0.6730 1.0
H H15 2 0.3681 0.7781 0.0628 1.0
H H16 2 0.4196 0.1764 0.8066 1.0
H H17 2 0.4347 0.4936 0.8524 1.0
H H18 2 0.4413 0.8021 0.7259 1.0
H H19 2 0.4588 0.5984 0.9495 1.0
C C20 2 0.0742 0.0177 0.8015 1.0
C C21 2 0.1770 0.0111 0.9177 1.0
C C22 2 0.2069 0.1318 0.0071 1.0
C C23 2 0.2411 0.8799 0.9403 1.0
C C24 2 0.2975 0.1227 0.1155 1.0
C C25 2 0.3294 0.8680 0.0491 1.0
C C26 2 0.3608 0.9902 0.1383 1.0
C C27 2 0.4235 0.1842 0.4087 1.0
C C28 2 0.4242 0.7092 0.2905 1.0
C C29 2 0.4639 0.1504 0.7356 1.0
C C30 2 0.4695 0.8781 0.6758 1.0
N N31 2 0.4476 0.9791 0.2507 1.0
O O32 2 0.0001 0.8666 0.2101 1.0
O O33 2 0.0359 0.4540 0.8916 1.0
O O34 2 0.0374 0.3969 0.3025 1.0
O O35 2 0.0505 0.8299 0.4753 1.0
O O36 2 0.0605 0.9133 0.7197 1.0
O O37 2 0.1805 0.4329 0.5940 1.0
O O38 2 0.2833 0.7204 0.3272 1.0
O O39 2 0.2980 0.0967 0.4356 1.0
O O40 2 0.3859 0.5265 0.9074 1.0
O O41 2 0.4694 0.3188 0.4517 1.0
O O42 2 0.4795 0.5875 0.2811 1.0
]
|
[0.313,0.307,0.396,0.374,0.377,0.506,0.326,0.283,0.518,0.49,0.31,0.615,0.512,0.612,0.196,0.469,0.585,0.47,0.319,0.224,1.0,0.79,0.659,0.559,0.512,0.501,0.495,0.48,0.48,0.466,0.441,0.437,0.395,0.391,0.386,0.383,0.346,0.342,0.336,0.331]
|
COD
|
2222958
|
C24H20Cl6N4NiO4
|
data_[Ni4H80C96N16Cl24O16]
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
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 [9.1073]
_cell_length_b [17.0780]
_cell_length_c [18.8558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH20C24N4(Cl3O2)2]
_chemical_formula_sum '[Ni4 H80 C96 N16 Cl24 O16]'
_cell_volume [2882.8754]
_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
[
Ni Ni0 4 0.0000 0.2156 0.2500 1.0
H H1 8 0.0205 0.1719 0.0963 1.0
H H2 8 0.0404 0.4612 0.1054 1.0
H H3 8 0.0713 0.1508 0.8360 1.0
H H4 8 0.0724 0.3655 0.3386 1.0
H H5 8 0.0826 0.0704 0.0284 1.0
H H6 8 0.1818 0.0606 0.2741 1.0
H H7 8 0.1915 0.0415 0.5857 1.0
H H8 8 0.1947 0.2445 0.7823 1.0
H H9 8 0.2055 0.0454 0.8936 1.0
H H10 8 0.2453 0.0440 0.7101 1.0
C C11 8 0.0298 0.3621 0.1620 1.0
C C12 8 0.0658 0.1278 0.1197 1.0
C C13 8 0.0877 0.3135 0.5878 1.0
C C14 8 0.0968 0.4199 0.1283 1.0
C C15 8 0.1022 0.0671 0.0785 1.0
C C16 8 0.1601 0.0625 0.2240 1.0
C C17 8 0.1682 0.0010 0.1124 1.0
C C18 8 0.1735 0.1465 0.8372 1.0
C C19 8 0.1988 0.0006 0.6859 1.0
C C20 8 0.2079 0.2582 0.6343 1.0
C C21 8 0.2470 0.4160 0.1287 1.0
C C22 8 0.2485 0.2023 0.8048 1.0
N N23 8 0.0924 0.1268 0.1921 1.0
N N24 8 0.1046 0.3013 0.1956 1.0
Cl Cl25 8 0.0025 0.3657 0.8503 1.0
Cl Cl26 8 0.0510 0.2628 0.9716 1.0
Cl Cl27 8 0.1753 0.3826 0.5390 1.0
O O28 8 0.1795 0.1885 0.6326 1.0
O O29 8 0.1869 0.2044 0.3310 1.0
]
|
[0.322,0.753,0.311,0.355,0.653,0.463,0.249,0.561,0.403,0.312,0.45,0.971,0.149,0.525,0.501,0.399,0.559,0.797,0.808,0.419,1.0,0.745,0.713,0.687,0.63,0.594,0.517,0.469,0.462,0.452,0.368,0.334,0.334,0.33,0.329,0.3,0.291,0.279,0.27,0.269]
|
COD
|
2222193
|
C16H17N3O3
|
data_[H34C32N6O6]
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 [6.9948]
_cell_length_b [11.1250]
_cell_length_c [11.1840]
_cell_angle_alpha [110.6030]
_cell_angle_beta [107.9320]
_cell_angle_gamma [95.6900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C16(NO)3]
_chemical_formula_sum '[H34 C32 N6 O6]'
_cell_volume [753.7403]
_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 0.0354 0.9908 0.3148 1.0
H H1 2 0.1121 0.1576 0.9068 1.0
H H2 2 0.1300 0.3576 0.6138 1.0
H H3 2 0.1450 0.6022 0.1136 1.0
H H4 2 0.1708 0.7807 0.5591 1.0
H H5 2 0.2339 0.1008 0.6215 1.0
H H6 2 0.2481 0.2932 0.1372 1.0
H H7 2 0.2828 0.8259 0.8289 1.0
H H8 2 0.2851 0.4629 0.3425 1.0
H H9 2 0.2915 0.4491 0.4783 1.0
H H10 2 0.3199 0.5696 0.7886 1.0
H H11 2 0.3314 0.0294 0.7142 1.0
H H12 2 0.3617 0.3455 0.3735 1.0
H H13 2 0.4171 0.4539 0.8091 1.0
H H14 2 0.4199 0.9583 0.0587 1.0
H H15 2 0.4415 0.7429 0.2863 1.0
H H16 2 0.4672 0.5887 0.9349 1.0
C C17 2 0.0040 0.7532 0.8224 1.0
C C18 2 0.0141 0.3388 0.6341 1.0
C C19 2 0.0219 0.3942 0.7668 1.0
C C20 2 0.0313 0.1610 0.9597 1.0
C C21 2 0.1137 0.2420 0.0979 1.0
C C22 2 0.1500 0.6378 0.2035 1.0
C C23 2 0.1662 0.7451 0.4693 1.0
C C24 2 0.1682 0.9150 0.1019 1.0
C C25 2 0.2030 0.8288 0.8823 1.0
C C26 2 0.2616 0.0013 0.2482 1.0
C C27 2 0.2664 0.4015 0.3827 1.0
C C28 2 0.2847 0.9082 0.0197 1.0
C C29 2 0.3271 0.7221 0.3072 1.0
C C30 2 0.3401 0.7774 0.4426 1.0
C C31 2 0.3626 0.5268 0.8502 1.0
C C32 2 0.4703 0.1340 0.4467 1.0
N N33 2 0.1636 0.0246 0.3361 1.0
N N34 2 0.2943 0.1090 0.4642 1.0
N N35 2 0.4569 0.0699 0.3145 1.0
O O36 2 0.0613 0.3232 0.3146 1.0
O O37 2 0.1911 0.4802 0.8764 1.0
O O38 2 0.2326 0.0815 0.6992 1.0
]
|
[0.293,0.281,0.569,0.204,0.297,0.327,0.148,0.205,0.25,0.174,0.268,0.152,0.323,0.28,0.604,0.344,0.496,0.485,0.324,0.331,1.0,0.451,0.261,0.156,0.151,0.145,0.139,0.114,0.093,0.092,0.082,0.082,0.081,0.079,0.076,0.069,0.068,0.067,0.067,0.065]
|
COD
|
2205536
|
C5H16Cl2O9P2Zn
|
data_[Zn2P4H32C10Cl4O18]
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
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 [7.3809]
_cell_length_b [8.3383]
_cell_length_c [11.8498]
_cell_angle_alpha [94.6590]
_cell_angle_beta [97.7240]
_cell_angle_gamma [93.2440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnP2H16C5Cl2O9]
_chemical_formula_sum '[Zn2 P4 H32 C10 Cl4 O18]'
_cell_volume [718.5969]
_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 1 0.0000 0.0000 0.5000 1.0
Zn Zn1 1 0.5000 0.5000 0.5000 1.0
P P2 2 0.0703 0.3177 0.3688 1.0
P P3 2 0.2717 0.0247 0.2933 1.0
H H4 2 0.0051 0.3139 0.6676 1.0
H H5 2 0.0628 0.2739 0.8622 1.0
H H6 2 0.0795 0.4645 0.8956 1.0
H H7 2 0.1409 0.5938 0.2668 1.0
H H8 2 0.2312 0.3822 0.8301 1.0
H H9 2 0.2652 0.6861 0.0168 1.0
H H10 2 0.3059 0.0310 0.6428 1.0
H H11 2 0.3068 0.5543 0.6654 1.0
H H12 2 0.3143 0.1694 0.5954 1.0
H H13 2 0.3460 0.7711 0.4366 1.0
H H14 2 0.3558 0.9650 0.0460 1.0
H H15 2 0.4263 0.6511 0.1144 1.0
H H16 2 0.4654 0.6393 0.6925 1.0
H H17 2 0.4735 0.7923 0.5306 1.0
H H18 2 0.4746 0.7155 0.9976 1.0
H H19 2 0.4838 0.0707 0.8553 1.0
C C20 2 0.0093 0.5966 0.2749 1.0
C C21 2 0.1006 0.3789 0.8381 1.0
C C22 2 0.1186 0.1816 0.2451 1.0
C C23 2 0.3892 0.7214 0.0542 1.0
C C24 2 0.3917 0.8925 0.1061 1.0
Cl Cl25 2 0.0943 0.9114 0.8269 1.0
Cl Cl26 2 0.2234 0.2947 0.1457 1.0
O O27 2 0.0436 0.7812 0.5639 1.0
O O28 2 0.0589 0.5579 0.6887 1.0
O O29 2 0.1809 0.9451 0.3817 1.0
O O30 2 0.2358 0.1006 0.6164 1.0
O O31 2 0.2473 0.3978 0.4258 1.0
O O32 2 0.2623 0.8948 0.1880 1.0
O O33 2 0.4203 0.5477 0.6614 1.0
O O34 2 0.4480 0.7393 0.4654 1.0
O O35 2 0.4612 0.1035 0.3255 1.0
]
|
[0.301,0.383,0.408,0.575,0.546,0.756,0.496,0.353,0.637,0.729,0.34,0.629,0.492,0.793,0.216,0.482,0.788,0.802,0.5,0.597,1.0,0.942,0.806,0.721,0.626,0.558,0.528,0.509,0.504,0.498,0.492,0.484,0.479,0.461,0.449,0.436,0.426,0.419,0.413,0.406]
|
COD
|
2231265
|
C17H16BrN3O2S
|
data_[H32C34S2Br2N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.1077]
_cell_length_b [6.8328]
_cell_length_c [14.1765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H16C17SBrN3O2]
_chemical_formula_sum '[H32 C34 S2 Br2 N6 O4]'
_cell_volume [876.0004]
_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 0.0346 0.0998 0.8762 1.0
H H1 2 0.0595 0.6516 0.6352 1.0
H H2 2 0.0959 0.6509 0.2707 1.0
H H3 2 0.1307 0.9984 0.0264 1.0
H H4 2 0.2347 0.9613 0.3695 1.0
H H5 2 0.2389 0.9524 0.2594 1.0
H H6 2 0.2506 0.1483 0.6153 1.0
H H7 2 0.2545 0.1028 0.9770 1.0
H H8 2 0.2944 0.2689 0.2082 1.0
H H9 2 0.2975 0.9480 0.0572 1.0
H H10 2 0.3237 0.8382 0.5497 1.0
H H11 2 0.3586 0.8411 0.3278 1.0
H H12 2 0.3923 0.4029 0.8765 1.0
H H13 2 0.4370 0.6198 0.8570 1.0
H H14 2 0.4457 0.5356 0.2112 1.0
H H15 2 0.4756 0.5681 0.5546 1.0
C C16 2 0.0285 0.4062 0.3312 1.0
C C17 2 0.0369 0.5402 0.2599 1.0
C C18 2 0.0421 0.0101 0.8276 1.0
C C19 2 0.0573 0.7426 0.6837 1.0
C C20 2 0.1333 0.8470 0.8447 1.0
C C21 2 0.1415 0.7109 0.7710 1.0
C C22 2 0.2258 0.9824 0.0046 1.0
C C23 2 0.2415 0.5412 0.7817 1.0
C C24 2 0.2981 0.9563 0.3201 1.0
C C25 2 0.3239 0.1340 0.6663 1.0
C C26 2 0.3548 0.5352 0.8672 1.0
C C27 2 0.3723 0.2815 0.2565 1.0
C C28 2 0.3960 0.1366 0.3257 1.0
C C29 2 0.4001 0.8245 0.5990 1.0
C C30 2 0.4224 0.9669 0.6687 1.0
C C31 2 0.4620 0.4417 0.2588 1.0
C C32 2 0.4912 0.6620 0.6023 1.0
S S33 2 0.2790 0.6107 0.9677 1.0
Br Br34 2 0.1336 0.4496 0.4527 1.0
N N35 2 0.2179 0.8277 0.9334 1.0
N N36 2 0.2298 0.4100 0.7167 1.0
N N37 2 0.3350 0.2615 0.7321 1.0
O O38 2 0.1596 0.4855 0.9788 1.0
O O39 2 0.3911 0.6379 0.0454 1.0
]
|
[0.321,0.315,0.336,0.347,0.323,0.407,0.347,0.324,0.201,0.573,0.218,0.36,0.285,0.31,0.189,0.317,0.181,0.237,0.181,0.198,1.0,0.979,0.641,0.597,0.492,0.476,0.452,0.432,0.345,0.345,0.319,0.31,0.309,0.299,0.271,0.263,0.263,0.243,0.239,0.238]
|
COD
|
2232790
|
C16H23ClN2O
|
data_[H92C64N8Cl4O4]
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 [5.5144]
_cell_length_b [15.6507]
_cell_length_c [20.0540]
_cell_angle_alpha [71.8070]
_cell_angle_beta [86.6120]
_cell_angle_gamma [80.7090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C16N2ClO]
_chemical_formula_sum '[H92 C64 N8 Cl4 O4]'
_cell_volume [1622.5880]
_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 0.0224 0.2929 0.3321 0.254
H H1 2 0.0253 0.5955 0.0581 1.0
H H2 2 0.0352 0.3620 0.3170 0.746
H H3 2 0.0360 0.5092 0.6320 1.0
H H4 2 0.0735 0.7355 0.7190 0.746
H H5 2 0.0751 0.6027 0.1953 1.0
H H6 2 0.0762 0.7606 0.9333 1.0
H H7 2 0.0811 0.4717 0.8756 1.0
H H8 2 0.0914 0.5595 0.7679 0.254
H H9 2 0.1025 0.4014 0.5605 1.0
H H10 2 0.1026 0.9832 0.2881 1.0
H H11 2 0.1224 0.3233 0.2548 0.254
H H12 2 0.1270 0.9661 0.5605 1.0
H H13 2 0.1608 0.6858 0.6316 0.746
H H14 2 0.1612 0.6728 0.1271 1.0
H H15 2 0.1631 0.2913 0.4890 1.0
H H16 2 0.1654 0.3954 0.0950 1.0
H H17 2 0.1727 0.3744 0.3073 0.254
H H18 2 0.1778 0.6394 0.7696 0.746
H H19 2 0.1991 0.8343 0.0063 1.0
H H20 2 0.2089 0.2647 0.8332 1.0
H H21 2 0.2124 0.5674 0.5795 1.0
H H22 2 0.2220 0.8674 0.3917 1.0
H H23 2 0.2310 0.8143 0.8706 1.0
H H24 2 0.2420 0.6388 0.7368 0.254
H H25 2 0.2483 0.2750 0.9070 1.0
H H26 2 0.2604 0.5050 0.7261 0.746
H H27 2 0.2899 0.4577 0.0295 1.0
H H28 2 0.2968 0.4543 0.5116 1.0
H H29 2 0.3066 0.1251 0.7276 1.0
H H30 2 0.3215 0.6080 0.9212 1.0
H H31 2 0.3220 0.4696 0.1662 1.0
H H32 2 0.3346 0.3452 0.8387 1.0
H H33 2 0.3454 0.3832 0.6585 1.0
H H34 2 0.3519 0.6960 0.7147 0.746
H H35 2 0.3529 0.7936 0.5218 1.0
H H36 2 0.3609 0.3452 0.4430 1.0
H H37 2 0.3617 0.8086 0.1927 1.0
H H38 2 0.3633 0.4938 0.7153 0.254
H H39 2 0.3772 0.9898 0.8202 1.0
H H40 2 0.3815 0.8741 0.6865 1.0
H H41 2 0.3847 0.8805 0.9495 1.0
H H42 2 0.3878 0.2679 0.5900 1.0
H H43 2 0.4042 0.2603 0.0661 1.0
H H44 2 0.4102 0.6797 0.4557 1.0
H H45 2 0.4191 0.5834 0.6608 0.254
H H46 2 0.4253 0.5352 0.0984 1.0
H H47 2 0.4366 0.6834 0.9939 1.0
H H48 2 0.4424 0.2086 0.4266 1.0
H H49 2 0.4450 0.9421 0.0637 1.0
H H50 2 0.4468 0.6707 0.8563 1.0
H H51 2 0.4612 0.5531 0.6759 0.746
H H52 2 0.4716 0.5589 0.3916 1.0
C C53 2 0.0307 0.8313 0.2404 1.0
C C54 2 0.0374 0.6339 0.1463 1.0
C C55 2 0.0492 0.0110 0.8682 1.0
C C56 2 0.0511 0.5640 0.1076 1.0
C C57 2 0.0560 0.3440 0.2934 0.254
C C58 2 0.1310 0.6041 0.7244 0.254
C C59 2 0.1378 0.6442 0.6780 0.746
C C60 2 0.1701 0.9285 0.1356 1.0
C C61 2 0.1823 0.0463 0.0365 1.0
C C62 2 0.1881 0.1104 0.7625 1.0
C C63 2 0.1884 0.6811 0.7232 0.746
C C64 2 0.2059 0.5189 0.6234 1.0
C C65 2 0.2113 0.3074 0.8586 1.0
C C66 2 0.2157 0.8487 0.1899 1.0
C C67 2 0.2207 0.0832 0.5075 1.0
C C68 2 0.2251 0.8603 0.9563 1.0
C C69 2 0.2264 0.7871 0.9211 1.0
C C70 2 0.2297 0.9879 0.3146 1.0
C C71 2 0.2311 0.0298 0.8175 1.0
C C72 2 0.2762 0.4062 0.5548 1.0
C C73 2 0.2871 0.5490 0.6810 1.0
C C74 2 0.2936 0.4997 0.1165 1.0
C C75 2 0.2996 0.9188 0.3764 1.0
C C76 2 0.3046 0.4278 0.0797 1.0
C C77 2 0.3374 0.2951 0.4847 1.0
C C78 2 0.3486 0.0632 0.2926 1.0
C C79 2 0.3573 0.4326 0.6154 1.0
C C80 2 0.3950 0.9931 0.6093 1.0
C C81 2 0.4152 0.3169 0.5479 1.0
C C82 2 0.4463 0.7125 0.9436 1.0
C C83 2 0.4605 0.9251 0.6706 1.0
C C84 2 0.4606 0.6405 0.9064 1.0
C C85 2 0.4721 0.2080 0.4739 1.0
C C86 2 0.4881 0.9292 0.4140 1.0
N N87 2 0.0365 0.9388 0.9292 1.0
N N88 2 0.2198 0.0029 0.5598 1.0
N N89 2 0.3088 0.9659 0.0770 1.0
N N90 2 0.3998 0.1255 0.5233 1.0
Cl Cl91 2 0.0817 0.7318 0.3110 1.0
Cl Cl92 2 0.2569 0.1468 0.2138 1.0
O O93 2 0.0876 0.1139 0.4554 1.0
O O94 2 0.2494 0.0966 0.9801 1.0
]
|
[0.251,0.282,0.233,0.292,0.322,0.24,0.262,0.244,0.208,0.362,0.237,0.067,0.276,0.315,0.295,0.288,0.285,0.28,0.572,0.204,1.0,0.724,0.679,0.502,0.486,0.476,0.471,0.43,0.317,0.315,0.298,0.297,0.291,0.278,0.252,0.247,0.247,0.247,0.242,0.228]
|
COD
|
2226046
|
C15H14ClNO4S
|
data_[H56C60S4N4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.5490]
_cell_length_b [9.9350]
_cell_length_c [8.5190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15SNClO4]
_chemical_formula_sum '[H56 C60 S4 N4 Cl4 O16]'
_cell_volume [1557.0534]
_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 0.0573 0.5548 0.8710 1.0
H H1 4 0.0690 0.1518 0.8832 1.0
H H2 4 0.1529 0.6942 0.5445 1.0
H H3 4 0.1556 0.5690 0.0613 1.0
H H4 4 0.1786 0.6294 0.7100 1.0
H H5 4 0.2301 0.6283 0.5778 1.0
H H6 4 0.2374 0.1900 0.7850 1.0
H H7 4 0.3264 0.6938 0.0224 1.0
H H8 4 0.3630 0.2028 0.5871 1.0
H H9 4 0.3945 0.6885 0.8178 1.0
H H10 4 0.4312 0.2006 0.3807 1.0
H H11 4 0.4452 0.5503 0.6096 1.0
H H12 4 0.4700 0.0972 0.1543 1.0
H H13 4 0.4851 0.0252 0.7691 1.0
C C14 4 0.0539 0.1481 0.3589 1.0
C C15 4 0.0799 0.0233 0.4126 1.0
C C16 4 0.0869 0.2351 0.9199 1.0
C C17 4 0.1384 0.0152 0.5265 1.0
C C18 4 0.1475 0.2419 0.0376 1.0
C C19 4 0.1733 0.1308 0.5920 1.0
C C20 4 0.1805 0.6223 0.5982 1.0
C C21 4 0.1818 0.1175 0.1044 1.0
C C22 4 0.3382 0.0034 0.5771 1.0
C C23 4 0.3475 0.6136 0.9950 1.0
C C24 4 0.3695 0.1231 0.5334 1.0
C C25 4 0.3884 0.6094 0.8730 1.0
C C26 4 0.4102 0.1209 0.4098 1.0
C C27 4 0.4210 0.0057 0.3276 1.0
C C28 4 0.4669 0.0069 0.1934 1.0
S S29 4 0.2926 0.0032 0.7433 1.0
N N30 4 0.2329 0.1248 0.7181 1.0
Cl Cl31 4 0.0220 0.6571 0.2828 1.0
O O32 4 0.1500 0.0066 0.0409 1.0
O O33 4 0.2340 0.1125 0.2061 1.0
O O34 4 0.2559 0.6236 0.2478 1.0
O O35 4 0.3413 0.0480 0.8779 1.0
]
|
[0.474,0.356,0.497,0.378,0.198,0.744,0.502,0.529,0.437,0.882,0.763,0.167,0.616,0.23,0.233,0.244,0.852,0.552,0.307,0.324,1.0,0.439,0.276,0.256,0.232,0.163,0.13,0.105,0.105,0.093,0.092,0.079,0.077,0.076,0.068,0.067,0.066,0.058,0.056,0.053]
|
COD
|
2235042
|
C15H14N2O3
|
data_[H112C120N16O24]
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 [Pbca]
_cell_length_a [8.7449]
_cell_length_b [21.1047]
_cell_length_c [14.3951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C15N2O3]
_chemical_formula_sum '[H112 C120 N16 O24]'
_cell_volume [2656.7379]
_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 0.0008 0.5871 0.7048 1.0
H H1 8 0.0066 0.7122 0.2918 1.0
H H2 8 0.0208 0.6555 0.4699 1.0
H H3 8 0.0450 0.1423 0.5437 1.0
H H4 8 0.0583 0.6346 0.1815 1.0
H H5 8 0.0703 0.5445 0.8706 1.0
H H6 8 0.1114 0.0278 0.3484 1.0
H H7 8 0.1308 0.0009 0.4517 1.0
H H8 8 0.1465 0.6575 0.7628 1.0
H H9 8 0.1870 0.2335 0.5098 1.0
H H10 8 0.2215 0.5246 0.1240 1.0
H H11 8 0.2248 0.5889 0.4341 1.0
H H12 8 0.2310 0.1240 0.0582 1.0
H H13 8 0.2456 0.1905 0.8970 1.0
C C14 8 0.0013 0.6150 0.4437 1.0
C C15 8 0.0015 0.1705 0.3348 1.0
C C16 8 0.0338 0.2163 0.2691 1.0
C C17 8 0.0562 0.5039 0.6324 1.0
C C18 8 0.0570 0.1771 0.4253 1.0
C C19 8 0.0827 0.5660 0.6744 1.0
C C20 8 0.0949 0.5156 0.3850 1.0
C C21 8 0.1229 0.5754 0.4228 1.0
C C22 8 0.1252 0.2315 0.7913 1.0
C C23 8 0.1393 0.5093 0.8855 1.0
C C24 8 0.1454 0.1819 0.7198 1.0
C C25 8 0.1484 0.2291 0.4485 1.0
C C26 8 0.1485 0.0965 0.0730 1.0
C C27 8 0.1762 0.0373 0.1116 1.0
C C28 8 0.1827 0.2256 0.8814 1.0
N N29 8 0.2149 0.5925 0.6710 1.0
N N30 8 0.2254 0.6476 0.7236 1.0
O O31 8 0.0197 0.1313 0.4873 1.0
O O32 8 0.0428 0.1719 0.6611 1.0
O O33 8 0.2069 0.0273 0.8648 1.0
]
|
[0.469,0.354,0.144,0.498,0.302,0.196,0.458,0.192,0.589,0.363,0.334,0.325,0.464,0.486,0.2,0.376,0.281,0.314,0.6,0.146,1.0,0.869,0.621,0.547,0.503,0.482,0.476,0.469,0.437,0.412,0.361,0.314,0.269,0.224,0.222,0.216,0.205,0.184,0.183,0.171]
|
COD
|
2225722
|
C13H18ClNO3
|
data_[H72C52N4Cl4O12]
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 [9.3074]
_cell_length_b [11.5585]
_cell_length_c [13.0652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C13NClO3]
_chemical_formula_sum '[H72 C52 N4 Cl4 O12]'
_cell_volume [1405.5182]
_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 0.0419 0.1898 0.4391 1.0
H H1 4 0.0586 0.0245 0.8513 1.0
H H2 4 0.0761 0.1761 0.3223 1.0
H H3 4 0.1120 0.1961 0.1482 1.0
H H4 4 0.1162 0.6602 0.4997 1.0
H H5 4 0.1292 0.1135 0.9268 1.0
H H6 4 0.1535 0.1254 0.8086 1.0
H H7 4 0.1764 0.5642 0.5730 1.0
H H8 4 0.2243 0.1290 0.5990 1.0
H H9 4 0.2268 0.6201 0.9265 1.0
H H10 4 0.2425 0.6889 0.5755 1.0
H H11 4 0.2584 0.5644 0.7199 1.0
H H12 4 0.3102 0.5115 0.8862 1.0
H H13 4 0.3419 0.6815 0.3578 1.0
H H14 4 0.3697 0.0036 0.8096 1.0
H H15 4 0.3930 0.0079 0.9285 1.0
H H16 4 0.4371 0.0259 0.5953 1.0
H H17 4 0.4559 0.1061 0.8591 1.0
C C18 4 0.0014 0.1958 0.3707 1.0
C C19 4 0.0470 0.6807 0.6480 1.0
C C20 4 0.0859 0.1039 0.8605 1.0
C C21 4 0.1044 0.6710 0.7580 1.0
C C22 4 0.1556 0.6452 0.5664 1.0
C C23 4 0.2907 0.5927 0.8734 1.0
C C24 4 0.3112 0.1673 0.6089 1.0
C C25 4 0.3123 0.2148 0.1257 1.0
C C26 4 0.4291 0.7199 0.3657 1.0
C C27 4 0.4300 0.6598 0.8787 1.0
C C28 4 0.4354 0.0248 0.8633 1.0
C C29 4 0.4394 0.1053 0.6067 1.0
C C30 4 0.4447 0.1577 0.1355 1.0
N N31 4 0.2196 0.6047 0.7739 1.0
Cl Cl32 4 0.1431 0.5953 0.1423 1.0
O O33 4 0.0445 0.7219 0.8298 1.0
O O34 4 0.1899 0.1497 0.1326 1.0
O O35 4 0.4348 0.0392 0.1472 1.0
]
|
[0.303,0.202,0.303,0.185,0.203,0.344,0.625,0.15,0.413,0.173,0.317,0.228,0.419,0.512,0.475,0.482,0.552,0.201,0.474,0.288,1.0,0.326,0.247,0.21,0.165,0.124,0.112,0.101,0.099,0.098,0.082,0.077,0.072,0.071,0.069,0.068,0.066,0.065,0.065,0.062]
|
COD
|
2232862
|
C24H21O2PSn
|
data_[Sn8P8H168C192O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
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 [11.7674]
_cell_length_b [25.7068]
_cell_length_c [14.0108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SnPH21(C12O)2]
_chemical_formula_sum '[Sn8 P8 H168 C192 O16]'
_cell_volume [4238.2978]
_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
[
Sn Sn0 8 0.1444 0.6372 0.7933 1.0
P P1 8 0.0823 0.1106 0.8692 1.0
H H2 8 0.0020 0.5669 0.1124 1.0
H H3 8 0.0438 0.1865 0.0185 1.0
H H4 8 0.0553 0.5388 0.5321 1.0
H H5 8 0.0608 0.1965 0.6152 1.0
H H6 8 0.0618 0.6864 0.3399 1.0
H H7 8 0.0638 0.5218 0.7972 1.0
H H8 8 0.0664 0.7157 0.6357 1.0
H H9 8 0.0890 0.0600 0.8510 1.0
H H10 8 0.1040 0.0573 0.2246 1.0
H H11 8 0.1197 0.1970 0.2560 1.0
H H12 8 0.1201 0.5733 0.9793 1.0
H H13 8 0.1214 0.7051 0.0714 1.0
H H14 8 0.1420 0.0104 0.5759 1.0
H H15 8 0.1467 0.1260 0.3690 1.0
H H16 8 0.1547 0.6111 0.2910 1.0
H H17 8 0.1560 0.5381 0.3883 1.0
H H18 8 0.1720 0.2235 0.8218 1.0
H H19 8 0.1784 0.1892 0.4818 1.0
H H20 8 0.1807 0.0893 0.6470 1.0
H H21 8 0.2235 0.1612 0.1312 1.0
H H22 8 0.2497 0.5631 0.1106 1.0
C C23 8 0.0034 0.1562 0.0372 1.0
C C24 8 0.0060 0.1122 0.9806 1.0
C C25 8 0.0107 0.0932 0.4340 1.0
C C26 8 0.0403 0.6345 0.9177 1.0
C C27 8 0.0480 0.1698 0.5697 1.0
C C28 8 0.0548 0.5687 0.4923 1.0
C C29 8 0.0586 0.6560 0.3783 1.0
C C30 8 0.0587 0.5969 0.9866 1.0
C C31 8 0.0986 0.1281 0.4234 1.0
C C32 8 0.1151 0.5683 0.4070 1.0
C C33 8 0.1153 0.6116 0.3502 1.0
C C34 8 0.1171 0.1656 0.4899 1.0
C C35 8 0.1236 0.5197 0.7518 1.0
C C36 8 0.1311 0.7331 0.6608 1.0
C C37 8 0.1472 0.0273 0.2086 1.0
C C38 8 0.1636 0.7197 0.1227 1.0
C C39 8 0.1838 0.2150 0.2315 1.0
C C40 8 0.1861 0.5644 0.7300 1.0
C C41 8 0.1912 0.7107 0.7349 1.0
C C42 8 0.2024 0.0128 0.6206 1.0
C C43 8 0.2148 0.2377 0.7705 1.0
C C44 8 0.2252 0.0596 0.6629 1.0
C C45 8 0.2346 0.0310 0.1414 1.0
C C46 8 0.2451 0.1937 0.1576 1.0
O O47 8 0.0161 0.1377 0.7923 1.0
O O48 8 0.2003 0.1324 0.8855 1.0
]
|
[0.153,0.113,0.238,0.219,0.245,0.167,0.27,0.308,0.292,0.292,0.447,0.208,0.493,0.555,0.263,0.33,0.539,0.46,0.397,0.531,1.0,0.697,0.556,0.464,0.415,0.397,0.381,0.37,0.332,0.328,0.308,0.294,0.28,0.258,0.246,0.234,0.231,0.224,0.22,0.211]
|
COD
|
2221516
|
C20H32N2O2S
|
data_[H256C160S8N16O16]
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 [C2/c]
_cell_length_a [30.8643]
_cell_length_b [10.0128]
_cell_length_c [13.9596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H32C20S(NO)2]
_chemical_formula_sum '[H256 C160 S8 N16 O16]'
_cell_volume [4288.5947]
_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 0.1030 0.0762 1.0
H H1 8 0.0361 0.4930 0.1946 1.0
H H2 8 0.0385 0.3872 0.5177 1.0
H H3 8 0.0435 0.0977 0.2203 1.0
H H4 8 0.0524 0.4148 0.2919 1.0
H H5 8 0.0658 0.3442 0.8865 1.0
H H6 8 0.0668 0.3184 0.6076 1.0
H H7 8 0.0707 0.1121 0.8236 1.0
H H8 8 0.0708 0.2693 0.9884 1.0
H H9 8 0.0816 0.1876 0.2739 1.0
H H10 8 0.0823 0.0528 0.9297 1.0
H H11 8 0.0844 0.1393 0.1655 1.0
H H12 8 0.0852 0.4400 0.2124 1.0
H H13 8 0.1019 0.3925 0.9703 1.0
H H14 8 0.1142 0.0266 0.8487 1.0
H H15 8 0.1147 0.1498 0.7170 1.0
H H16 8 0.1305 0.1236 0.5583 1.0
H H17 8 0.1409 0.1404 0.0387 1.0
H H18 8 0.1521 0.4696 0.9409 1.0
H H19 8 0.1705 0.2032 0.5217 1.0
H H20 8 0.1713 0.2590 0.0078 1.0
H H21 8 0.1745 0.1139 0.9610 1.0
H H22 8 0.1771 0.2907 0.2446 1.0
H H23 8 0.1865 0.3271 0.3565 1.0
H H24 8 0.1955 0.4149 0.6124 1.0
H H25 8 0.2199 0.0945 0.6398 1.0
H H26 8 0.2210 0.2406 0.3054 1.0
H H27 8 0.2233 0.3862 0.1277 1.0
H H28 8 0.2260 0.0600 0.1674 1.0
H H29 8 0.2338 0.1606 0.8061 1.0
H H30 8 0.2394 0.0077 0.8383 1.0
H H31 8 0.2462 0.4951 0.4110 1.0
C C32 8 0.0332 0.1826 0.5174 1.0
C C33 8 0.0412 0.2916 0.1752 1.0
C C34 8 0.0549 0.4210 0.2226 1.0
C C35 8 0.0576 0.3105 0.5376 1.0
C C36 8 0.0647 0.1685 0.2119 1.0
C C37 8 0.0865 0.3148 0.9406 1.0
C C38 8 0.0944 0.0911 0.8738 1.0
C C39 8 0.1194 0.2187 0.9038 1.0
C C40 8 0.1336 0.2246 0.7270 1.0
C C41 8 0.1408 0.2803 0.8193 1.0
C C42 8 0.1430 0.2137 0.5514 1.0
C C43 8 0.1530 0.2747 0.6499 1.0
C C44 8 0.1547 0.1794 0.9852 1.0
C C45 8 0.1680 0.3925 0.8298 1.0
C C46 8 0.1815 0.3820 0.6650 1.0
C C47 8 0.1901 0.4426 0.7544 1.0
C C48 8 0.1998 0.3135 0.2967 1.0
C C49 8 0.2229 0.4421 0.2707 1.0
C C50 8 0.2409 0.0210 0.6491 1.0
C C51 8 0.2453 0.4123 0.1804 1.0
S S52 8 0.1051 0.3129 0.4718 1.0
N N53 8 0.0018 0.1789 0.4421 1.0
N N54 8 0.0104 0.2973 0.1063 1.0
O O55 8 0.0425 0.0815 0.5664 1.0
O O56 8 0.1759 0.4557 0.9185 1.0
]
|
[0.276,0.306,0.857,0.142,0.323,0.641,0.984,0.449,0.615,0.949,0.479,0.255,0.644,0.51,0.323,0.877,0.876,0.35,0.207,0.598,1.0,0.802,0.743,0.658,0.637,0.547,0.544,0.5,0.496,0.483,0.444,0.422,0.42,0.375,0.372,0.335,0.328,0.278,0.275,0.275]
|
COD
|
2204373
|
C23H28FNO4
|
data_[H112C92N4O16F4]
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 [12.6380]
_cell_length_b [14.0390]
_cell_length_c [12.1020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H28C23NO4F]
_chemical_formula_sum '[H112 C92 N4 O16 F4]'
_cell_volume [2140.2795]
_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 0.0018 0.1656 0.5094 1.0
H H1 4 0.0070 0.7389 0.8940 1.0
H H2 4 0.0281 0.6934 0.6307 1.0
H H3 4 0.0447 0.6359 0.5226 1.0
H H4 4 0.0945 0.1751 0.6029 1.0
H H5 4 0.1157 0.5581 0.1504 1.0
H H6 4 0.1175 0.1316 0.1306 1.0
H H7 4 0.1200 0.1957 0.3617 1.0
H H8 4 0.1289 0.6035 0.3397 1.0
H H9 4 0.1374 0.5490 0.7670 1.0
H H10 4 0.1918 0.5094 0.9923 1.0
H H11 4 0.1934 0.2141 0.8650 1.0
H H12 4 0.2140 0.6125 0.8050 1.0
H H13 4 0.2178 0.2026 0.4496 1.0
H H14 4 0.2211 0.1834 0.1003 1.0
H H15 4 0.2910 0.0280 0.2260 1.0
H H16 4 0.3103 0.6980 0.0535 1.0
H H17 4 0.3523 0.6512 0.6791 1.0
H H18 4 0.3828 0.0033 0.8329 1.0
H H19 4 0.3875 0.6761 0.9618 1.0
H H20 4 0.4226 0.1465 0.9730 1.0
H H21 4 0.4418 0.5842 0.6416 1.0
H H22 4 0.4450 0.7051 0.2062 1.0
H H23 4 0.4476 0.2360 0.0480 1.0
H H24 4 0.4509 0.2355 0.8026 1.0
H H25 4 0.4610 0.0511 0.6747 1.0
H H26 4 0.4706 0.1720 0.3739 1.0
H H27 4 0.4884 0.6415 0.4292 1.0
C C28 4 0.0076 0.1544 0.9270 1.0
C C29 4 0.0406 0.2092 0.5585 1.0
C C30 4 0.0488 0.0660 0.8747 1.0
C C31 4 0.0928 0.2143 0.9904 1.0
C C32 4 0.1466 0.0239 0.9207 1.0
C C33 4 0.1591 0.1488 0.0696 1.0
C C34 4 0.1625 0.2381 0.4092 1.0
C C35 4 0.1852 0.5358 0.1559 1.0
C C36 4 0.1892 0.5622 0.3626 1.0
C C37 4 0.1946 0.0596 0.0155 1.0
C C38 4 0.2303 0.5072 0.0610 1.0
C C39 4 0.2408 0.5320 0.2584 1.0
C C40 4 0.2630 0.6176 0.4426 1.0
C C41 4 0.2842 0.7165 0.4180 1.0
C C42 4 0.3082 0.5794 0.5379 1.0
C C43 4 0.3321 0.0240 0.5704 1.0
C C44 4 0.3440 0.0005 0.7643 1.0
C C45 4 0.3543 0.7270 0.0006 1.0
C C46 4 0.3874 0.6294 0.6153 1.0
C C47 4 0.3914 0.0292 0.6703 1.0
C C48 4 0.4406 0.7145 0.5638 1.0
C C49 4 0.4777 0.1816 0.0142 1.0
C C50 4 0.4962 0.7263 0.1570 1.0
N N51 4 0.2794 0.0118 0.0678 1.0
O O52 4 0.0030 0.5281 0.7047 1.0
O O53 4 0.2023 0.5535 0.7916 1.0
O O54 4 0.2418 0.7459 0.8334 1.0
O O55 4 0.3230 0.0466 0.1703 1.0
F F56 4 0.3786 0.0505 0.4776 1.0
]
|
[0.315,0.225,0.14,0.235,0.228,0.156,0.23,0.163,0.186,0.105,0.298,0.215,0.315,0.275,0.21,0.351,0.215,0.259,0.265,0.339,1.0,0.747,0.494,0.444,0.408,0.332,0.296,0.294,0.262,0.238,0.229,0.225,0.221,0.214,0.209,0.2,0.2,0.195,0.178,0.174]
|
COD
|
2019657
|
C7H11N3O4S
|
data_[H88C56S8N24O32]
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 [7.1620]
_cell_length_b [10.0096]
_cell_length_c [27.8847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H11C7SN3O4]
_chemical_formula_sum '[H88 C56 S8 N24 O32]'
_cell_volume [1999.0194]
_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 0.0210 0.5834 0.2537 1.0
H H1 8 0.0359 0.1631 0.5951 1.0
H H2 8 0.0391 0.7342 0.1201 1.0
H H3 8 0.0430 0.1979 0.6828 1.0
H H4 8 0.0799 0.0364 0.4419 1.0
H H5 8 0.0840 0.6735 0.9846 1.0
H H6 8 0.1059 0.6610 0.5853 1.0
H H7 8 0.1560 0.1043 0.0805 1.0
H H8 8 0.1603 0.6955 0.8852 1.0
H H9 8 0.2145 0.5013 0.4216 1.0
H H10 8 0.2150 0.2000 0.9668 1.0
C C11 8 0.0041 0.0454 0.2168 1.0
C C12 8 0.0338 0.5437 0.8477 1.0
C C13 8 0.0468 0.5892 0.6473 1.0
C C14 8 0.0784 0.6187 0.8928 1.0
C C15 8 0.1656 0.5369 0.9328 1.0
C C16 8 0.2006 0.6260 0.9761 1.0
C C17 8 0.2233 0.0570 0.0195 1.0
S S18 8 0.0181 0.1237 0.7939 1.0
N N19 8 0.0534 0.1151 0.1800 1.0
N N20 8 0.0642 0.6832 0.6138 1.0
N N21 8 0.0790 0.0386 0.1391 1.0
O O22 8 0.0400 0.1148 0.6879 1.0
O O23 8 0.0587 0.0753 0.3420 1.0
O O24 8 0.1938 0.5623 0.5227 1.0
O O25 8 0.1945 0.1420 0.0552 1.0
]
|
[0.285,0.276,0.398,0.197,0.443,0.212,0.311,0.313,0.606,0.2,0.566,0.496,0.746,0.832,0.296,0.495,0.343,0.348,0.291,0.49,1.0,0.485,0.45,0.441,0.398,0.29,0.223,0.176,0.157,0.148,0.129,0.115,0.111,0.11,0.108,0.103,0.095,0.092,0.092,0.091]
|
COD
|
2100703
|
C59H112O6
|
data_[H448C235.9984O24]
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 [Cc]
_cell_length_a [5.4375]
_cell_length_b [135.2900]
_cell_length_c [8.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H448C235.9984O24]
_chemical_formula_sum '[H448 C235.9984 O24]'
_cell_volume [6040.1142]
_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 4 0.0003 0.3065 0.5607 1.0
H H1 4 0.0010 0.4854 0.7334 1.0
H H2 4 0.0050 0.0608 0.9615 1.0
H H3 4 0.0122 0.0926 0.0217 1.0
H H4 4 0.0200 0.2530 0.9234 1.0
H H5 4 0.0250 0.0789 0.4957 1.0
H H6 4 0.0370 0.0042 0.7871 1.0
H H7 4 0.0384 0.4098 0.5545 1.0
H H8 4 0.0396 0.3543 0.5906 1.0
H H9 4 0.0471 0.2904 0.0906 1.0
H H10 4 0.0510 0.1145 0.0077 1.0
H H11 4 0.0519 0.9611 0.4438 1.0
H H12 4 0.0521 0.4609 0.5692 1.0
H H13 4 0.0570 0.0055 0.5904 1.0
H H14 4 0.0578 0.3238 0.8914 1.0
H H15 4 0.0610 0.3934 0.0486 1.0
H H16 4 0.0618 0.2046 0.5727 1.0
H H17 4 0.0650 0.1715 0.0579 1.0
H H18 4 0.0716 0.4698 0.0545 1.0
H H19 4 0.0770 0.3753 0.5836 1.0
H H20 4 0.0810 0.1146 0.6576 1.0
H H21 4 0.0836 0.2225 0.1014 1.0
H H22 4 0.0850 0.2364 0.6006 1.0
H H23 4 0.0915 0.2069 0.9671 1.0
H H24 4 0.0940 0.2695 0.7069 1.0
H H25 4 0.0974 0.3609 0.1102 1.0
H H26 4 0.0977 0.9724 0.0820 1.0
H H27 4 0.0980 0.4829 0.5518 1.0
H H28 4 0.1100 0.4478 0.0473 1.0
H H29 4 0.1175 0.4152 0.0298 1.0
H H30 4 0.1189 0.9146 0.1526 1.0
H H31 4 0.1214 0.3067 0.8410 1.0
H H32 4 0.1227 0.1364 0.6426 1.0
H H33 4 0.1290 0.3221 0.7016 1.0
H H34 4 0.1390 0.4472 0.6970 1.0
H H35 4 0.1440 0.2688 0.0575 1.0
H H36 4 0.1470 0.0454 0.1003 1.0
H H37 4 0.1521 0.0772 0.1579 1.0
H H38 4 0.1688 0.8694 0.6166 1.0
H H39 4 0.1698 0.3687 0.7405 1.0
H H40 4 0.1730 0.9365 0.1342 1.0
H H41 4 0.1779 0.4254 0.6877 1.0
H H42 4 0.1859 0.3458 0.9830 1.0
H H43 4 0.1900 0.0991 0.1441 1.0
H H44 4 0.1934 0.0234 0.0819 1.0
H H45 4 0.1936 0.4764 0.7081 1.0
H H46 4 0.1993 0.3084 0.2004 1.0
H H47 4 0.2090 0.2070 0.2479 1.0
H H48 4 0.2120 0.4087 0.1865 1.0
H H49 4 0.2124 0.4855 0.1851 1.0
H H50 4 0.2156 0.1915 0.1105 1.0
H H51 4 0.2190 0.2853 0.8403 1.0
H H52 4 0.2200 0.0992 0.7939 1.0
H H53 4 0.2229 0.2396 0.9265 1.0
H H54 4 0.2260 0.3906 0.7206 1.0
H H55 4 0.2345 0.3764 0.2483 1.0
H H56 4 0.2387 0.9882 0.2130 1.0
H H57 4 0.2480 0.2240 0.7707 1.0
H H58 4 0.2520 0.4636 0.1783 1.0
H H59 4 0.2600 0.1210 0.7797 1.0
H H60 4 0.2610 0.8629 0.7736 1.0
H H61 4 0.2656 0.4305 0.1665 1.0
H H62 4 0.2661 0.0700 0.7912 1.0
H H63 4 0.2670 0.2847 0.1907 1.0
H H64 4 0.2720 0.8295 0.0844 1.0
H H65 4 0.2760 0.3545 0.2330 1.0
H H66 4 0.2770 0.4630 0.8279 1.0
H H67 4 0.2870 0.0299 0.2391 1.0
H H68 4 0.2915 0.9384 0.7922 1.0
H H69 4 0.2991 0.7588 0.8258 1.0
H H70 4 0.3138 0.2637 0.8066 1.0
H H71 4 0.3160 0.9519 0.2725 1.0
H H72 4 0.3172 0.4409 0.8220 1.0
H H73 4 0.3187 0.1153 0.2544 1.0
H H74 4 0.3200 0.3840 0.8770 1.0
H H75 4 0.3200 0.3000 0.3206 1.0
H H76 4 0.3230 0.3545 0.8840 1.0
H H77 4 0.3320 0.0836 0.2807 1.0
H H78 4 0.3365 0.1913 0.3902 1.0
H H79 4 0.3426 0.1768 0.8629 1.0
H H80 4 0.3430 0.1760 0.2490 1.0
H H81 4 0.3430 0.3011 0.9731 1.0
H H82 4 0.3590 0.4239 0.3233 1.0
H H83 4 0.3630 0.0838 0.9305 1.0
H H84 4 0.3685 0.2245 0.0512 1.0
H H85 4 0.3724 0.3919 0.3852 1.0
H H86 4 0.3767 0.2089 0.9186 1.0
H H87 4 0.3770 0.4058 0.8590 1.0
H H88 4 0.3920 0.4793 0.3092 1.0
H H89 4 0.3930 0.1403 0.9399 1.0
H H90 4 0.3982 0.8944 0.4165 1.0
H H91 4 0.4099 0.4457 0.3047 1.0
H H92 4 0.4104 0.9454 0.4293 1.0
H H93 4 0.4120 0.1218 0.4114 1.0
H H94 4 0.4130 0.3700 0.3708 1.0
H H95 4 0.4169 0.1631 0.7100 1.0
H H96 4 0.4170 0.4787 0.9586 1.0
H H97 4 0.4235 0.2254 0.4577 1.0
H H98 4 0.4256 0.7378 0.9242 1.0
H H99 4 0.4306 0.9541 0.9227 1.0
H H100 4 0.4377 0.3361 0.4273 1.0
H H101 4 0.4384 0.2795 0.9408 1.0
H H102 4 0.4430 0.3700 0.0205 1.0
H H103 4 0.4568 0.4567 0.9521 1.0
H H104 4 0.4580 0.0326 0.9121 1.0
H H105 4 0.4635 0.2779 0.3209 1.0
H H106 4 0.4688 0.1000 0.3920 1.0
H H107 4 0.4691 0.3992 0.0162 1.0
H H108 4 0.4720 0.9320 0.9149 1.0
H H109 4 0.4945 0.2089 0.1995 1.0
H H110 4 0.4980 0.2470 0.0647 1.0
H H111 4 0.4990 0.9317 0.5645 1.0
C C112 4 0.0012 0.3209 0.7852 1.0
C C113 4 0.0093 0.4282 0.6717 1.0
C C114 4 0.0103 0.2502 0.6769 1.0
C C115 4 0.0284 0.3725 0.6911 1.0
C C116 4 0.0407 0.1110 0.9011 1.0
C C117 4 0.0504 0.4800 0.6586 1.0
C C118 4 0.0527 0.0579 0.8542 1.0
C C119 4 0.0621 0.1541 0.5203 0.9996
C C120 4 0.0624 0.2407 0.6975 1.0
C C121 4 0.0686 0.1894 0.7497 1.0
C C122 4 0.0696 0.0090 0.6976 1.0
C C123 4 0.0813 0.2364 0.8656 1.0
C C124 4 0.0913 0.1182 0.7640 1.0
C C125 4 0.0957 0.1671 0.9629 1.0
C C126 4 0.0993 0.4512 0.9393 1.0
C C127 4 0.0998 0.2725 0.9551 1.0
C C128 4 0.1098 0.3962 0.9412 1.0
C C129 4 0.1218 0.2253 0.8543 1.0
C C130 4 0.1244 0.9337 0.2414 1.0
C C131 4 0.1375 0.2658 0.8092 1.0
C C132 4 0.1489 0.4438 0.8050 1.0
C C133 4 0.1783 0.3878 0.8281 1.0
C C134 4 0.1802 0.9045 0.5376 1.0
C C135 4 0.1842 0.8493 0.5560 1.0
C C136 4 0.1936 0.8269 0.3252 1.0
C C137 4 0.1950 0.9575 0.4930 1.0
C C138 4 0.2100 0.2212 0.0176 1.0
C C139 4 0.2235 0.2883 0.0883 1.0
C C140 4 0.2298 0.1027 0.9007 1.0
C C141 4 0.2402 0.4670 0.0704 1.0
C C142 4 0.2496 0.2101 0.0022 1.0
C C143 4 0.2569 0.1665 0.6855 1.0
C C144 4 0.2594 0.4114 0.0789 1.0
C C145 4 0.2621 0.2816 0.9427 1.0
C C146 4 0.2661 0.3580 0.1265 1.0
C C147 4 0.2677 0.9491 0.3799 1.0
C C148 4 0.2882 0.4595 0.9358 1.0
C C149 4 0.3100 0.1344 0.1660 1.0
C C150 4 0.3188 0.3509 0.9893 1.0
C C151 4 0.3208 0.0800 0.1736 1.0
C C152 4 0.3283 0.4030 0.9664 1.0
C C153 4 0.3360 0.0271 0.1319 1.0
C C154 4 0.3361 0.2058 0.1641 1.0
C C155 4 0.3470 0.3041 0.2216 1.0
C C156 4 0.3708 0.0873 0.0375 1.0
C C157 4 0.3746 0.1947 0.1452 1.0
C C158 4 0.3785 0.1428 0.0534 1.0
C C159 4 0.3810 0.4827 0.2012 1.0
C C160 4 0.3854 0.2974 0.0759 1.0
C C161 4 0.4030 0.3736 0.2641 1.0
C C162 4 0.4075 0.4267 0.2159 1.0
C C163 4 0.4095 0.0355 0.0193 1.0
C C164 4 0.4289 0.4753 0.0664 1.0
C C165 4 0.4538 0.3664 0.1270 1.0
C C166 4 0.4600 0.1191 0.3037 1.0
C C167 4 0.4602 0.0645 0.3077 1.0
C C168 4 0.4627 0.1902 0.3058 1.0
C C169 4 0.4753 0.2433 0.3219 1.0
C C170 4 0.4772 0.4183 0.1033 1.0
O O171 4 0.0039 0.1800 0.7637 1.0
O O172 4 0.0632 0.1590 0.6603 1.0
O O173 4 0.2332 0.8463 0.9309 1.0
O O174 4 0.2740 0.1594 0.0110 1.0
O O175 4 0.2764 0.8076 0.2593 1.0
O O176 4 0.4749 0.3507 0.5932 1.0
]
|
[0.215,0.647,0.404,0.404,0.366,0.762,0.029,0.49,0.932,0.24,0.215,0.244,0.221,0.933,0.242,0.216,0.405,0.49,0.492,0.65,1.0,0.106,0.086,0.084,0.056,0.055,0.048,0.039,0.026,0.025,0.023,0.016,0.016,0.014,0.014,0.013,0.013,0.013,0.013,0.012]
|
COD
|
2011605
|
C19H26O7
|
data_[H104C76O28]
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 [9.7300]
_cell_length_b [10.6610]
_cell_length_c [17.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H26C19O7]
_chemical_formula_sum '[H104 C76 O28]'
_cell_volume [1856.5869]
_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 0.0089 0.5855 0.9087 1.0
H H1 4 0.0224 0.4423 0.2276 1.0
H H2 4 0.0542 0.6906 0.2302 1.0
H H3 4 0.0673 0.8320 0.6063 1.0
H H4 4 0.0747 0.0071 0.9655 1.0
H H5 4 0.0770 0.5950 0.3950 1.0
H H6 4 0.0772 0.3260 0.7533 1.0
H H7 4 0.0831 0.4030 0.6263 1.0
H H8 4 0.0853 0.1538 0.9662 1.0
H H9 4 0.0914 0.3825 0.1562 1.0
H H10 4 0.0942 0.6573 0.0419 1.0
H H11 4 0.0981 0.7561 0.1546 1.0
H H12 4 0.1036 0.9417 0.6610 1.0
H H13 4 0.1061 0.4680 0.9129 1.0
H H14 4 0.1090 0.9690 0.1020 1.0
H H15 4 0.1270 0.4560 0.3780 1.0
H H16 4 0.1374 0.0780 0.8967 1.0
H H17 4 0.1654 0.0031 0.3481 1.0
H H18 4 0.1659 0.2067 0.7363 1.0
H H19 4 0.1685 0.1176 0.4885 1.0
H H20 4 0.1703 0.2894 0.5975 1.0
H H21 4 0.2044 0.1389 0.0885 1.0
H H22 4 0.2070 0.4457 0.5118 1.0
H H23 4 0.2116 0.3003 0.7991 1.0
H H24 4 0.2324 0.5463 0.5745 1.0
H H25 4 0.2327 0.7365 0.7773 1.0
C C26 4 0.0013 0.4981 0.0115 1.0
C C27 4 0.0163 0.5000 0.9268 1.0
C C28 4 0.0352 0.5711 0.1385 1.0
C C29 4 0.0848 0.4578 0.1864 1.0
C C30 4 0.0957 0.9192 0.6087 1.0
C C31 4 0.1004 0.6783 0.1827 1.0
C C32 4 0.1005 0.5704 0.0594 1.0
C C33 4 0.1223 0.0702 0.3774 1.0
C C34 4 0.1290 0.0777 0.9501 1.0
C C35 4 0.1342 0.8261 0.4629 1.0
C C36 4 0.1405 0.0417 0.4616 1.0
C C37 4 0.1690 0.2933 0.7509 1.0
C C38 4 0.1761 0.3734 0.6181 1.0
C C39 4 0.1864 0.1948 0.3560 1.0
C C40 4 0.2246 0.4970 0.2146 1.0
C C41 4 0.2299 0.9312 0.4849 1.0
C C42 4 0.2379 0.9313 0.5722 1.0
C C43 4 0.2464 0.4592 0.5609 1.0
C C44 4 0.2486 0.6327 0.1942 1.0
O O45 4 0.0026 0.8636 0.4650 1.0
O O46 4 0.0625 0.5171 0.3673 1.0
O O47 4 0.1641 0.7195 0.4449 1.0
O O48 4 0.1888 0.2841 0.3960 1.0
O O49 4 0.1933 0.5707 0.7472 1.0
O O50 4 0.2014 0.9545 0.0964 1.0
O O51 4 0.2335 0.1948 0.2868 1.0
]
|
[0.185,0.189,0.346,0.176,0.202,0.41,0.147,0.238,0.193,0.11,0.115,0.215,0.333,0.403,0.349,0.458,0.21,0.425,0.218,0.392,1.0,0.918,0.771,0.558,0.522,0.477,0.451,0.35,0.344,0.335,0.302,0.295,0.266,0.265,0.256,0.252,0.233,0.224,0.216,0.214]
|
COD
|
2200542
|
C24H56O5Zn4
|
data_[Zn32H448C192O40]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [14.8323]
_cell_length_b [14.8323]
_cell_length_c [30.0976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Zn4H56C24O5]
_chemical_formula_sum '[Zn32 H448 C192 O40]'
_cell_volume [6621.3854]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 32 0.0664 0.0791 0.4639 1.0
H H1 32 0.0074 0.0359 0.3106 0.25
H H2 32 0.0085 0.1036 0.7934 0.25
H H3 32 0.0095 0.0306 0.1881 0.25
H H4 32 0.0184 0.2345 0.5552 1.0
H H5 32 0.0264 0.1187 0.6136 1.0
H H6 32 0.0332 0.0932 0.7077 0.25
H H7 32 0.0349 0.1314 0.2591 0.25
H H8 32 0.0479 0.1063 0.8859 1.0
H H9 32 0.0536 0.1026 0.2884 0.25
H H10 32 0.0562 0.2262 0.9446 1.0
H H11 32 0.0580 0.1104 0.7348 0.25
H H12 32 0.0732 0.0928 0.2594 0.25
H H13 32 0.0929 0.2394 0.5176 1.0
H H14 32 0.1144 0.2226 0.4301 1.0
H H15 32 0.1161 0.7290 0.0665 1.0
H H16 32 0.1244 0.6493 0.6221 1.0
H H17 32 0.1285 0.1442 0.3951 1.0
H H18 32 0.1317 0.2208 0.9817 1.0
H H19 32 0.1580 0.2471 0.9324 1.0
H H20 32 0.1582 0.6992 0.1839 1.0
C C21 32 0.0040 0.5831 0.5018 0.25
C C22 32 0.0161 0.5663 0.9806 0.25
C C23 32 0.0238 0.0300 0.7156 0.25
C C24 32 0.0296 0.0420 0.2836 0.25
C C25 32 0.0822 0.7280 0.7011 1.0
C C26 32 0.0903 0.1102 0.6083 1.0
C C27 32 0.1120 0.1333 0.5603 1.0
C C28 32 0.1185 0.2103 0.9506 1.0
C C29 32 0.1359 0.1614 0.4260 1.0
O O30 32 0.0473 0.0608 0.7328 0.25
O O31 32 0.0598 0.0714 0.5324 1.0
]
|
[0.636,0.722,0.298,0.537,0.63,0.941,0.506,0.48,0.613,0.769,0.97,0.814,0.356,0.869,0.698,0.677,0.793,0.829,0.665,0.562,1.0,0.795,0.784,0.768,0.707,0.691,0.679,0.67,0.645,0.604,0.598,0.595,0.44,0.439,0.426,0.426,0.408,0.368,0.363,0.347]
|
COD
|
2022225
|
C21H19NO2
|
data_[H76C84N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2595]
_cell_length_b [6.4279]
_cell_length_c [31.9064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C21NO2]
_chemical_formula_sum '[H76 C84 N4 O8]'
_cell_volume [1690.4689]
_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 0.2380 0.0162 1.0
H H1 4 0.0204 0.1553 0.3896 1.0
H H2 4 0.0231 0.0286 0.2067 1.0
H H3 4 0.0246 0.5211 0.3427 1.0
H H4 4 0.1088 0.5313 0.0518 1.0
H H5 4 0.1489 0.6163 0.3114 1.0
H H6 4 0.1542 0.5338 0.2401 1.0
H H7 4 0.1603 0.5955 0.5927 1.0
H H8 4 0.2189 0.5373 0.5473 1.0
H H9 4 0.2493 0.5085 0.8677 1.0
H H10 4 0.2591 0.1150 0.0863 1.0
H H11 4 0.2836 0.5177 0.7946 1.0
H H12 4 0.2909 0.0598 0.6810 1.0
H H13 4 0.3370 0.1977 0.5047 1.0
H H14 4 0.3911 0.0883 0.4628 1.0
H H15 4 0.4170 0.6100 0.7353 1.0
H H16 4 0.4815 0.7251 0.0092 1.0
H H17 4 0.4876 0.1349 0.6375 1.0
H H18 4 0.4981 0.5455 0.6655 1.0
C C19 4 0.0162 0.0392 0.5609 1.0
C C20 4 0.0403 0.7130 0.9601 1.0
C C21 4 0.0617 0.0358 0.4042 1.0
C C22 4 0.0662 0.5093 0.3147 1.0
C C23 4 0.1777 0.6799 0.4466 1.0
C C24 4 0.1966 0.5621 0.8910 1.0
C C25 4 0.2091 0.2313 0.7735 1.0
C C26 4 0.2093 0.0958 0.7394 1.0
C C27 4 0.2468 0.5307 0.5776 1.0
C C28 4 0.2582 0.7426 0.9119 1.0
C C29 4 0.2861 0.0764 0.2717 1.0
C C30 4 0.2911 0.1522 0.7043 1.0
C C31 4 0.3534 0.0980 0.9558 1.0
C C32 4 0.3661 0.0222 0.2364 1.0
C C33 4 0.3733 0.1589 0.2024 1.0
C C34 4 0.3973 0.6467 0.3994 1.0
C C35 4 0.4027 0.6442 0.5876 1.0
C C36 4 0.4044 0.2117 0.4807 1.0
C C37 4 0.4441 0.0299 0.9216 1.0
C C38 4 0.4673 0.0966 0.1669 1.0
C C39 4 0.4865 0.7213 0.3638 1.0
N N40 4 0.2260 0.5035 0.4680 1.0
O O41 4 0.1363 0.1918 0.8100 1.0
O O42 4 0.4062 0.6767 0.0997 1.0
]
|
[0.347,0.333,0.315,0.298,0.206,0.206,0.362,0.357,0.275,0.197,0.531,0.513,0.525,0.407,0.312,0.571,0.254,0.333,0.635,0.198,1.0,0.754,0.563,0.447,0.386,0.296,0.295,0.283,0.267,0.265,0.262,0.235,0.225,0.224,0.222,0.217,0.206,0.205,0.188,0.186]
|
COD
|
2238319
|
C22H23Cl2NO2
|
data_[H92C88N4Cl8O8]
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 [Pca2_1]
_cell_length_a [18.4336]
_cell_length_b [9.4516]
_cell_length_c [11.7077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H23C22N(ClO)2]
_chemical_formula_sum '[H92 C88 N4 Cl8 O8]'
_cell_volume [2039.7976]
_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 0.0081 0.7560 0.0979 1.0
H H1 4 0.0317 0.3460 0.1720 1.0
H H2 4 0.0378 0.8437 0.3307 1.0
H H3 4 0.0386 0.6225 0.8327 1.0
H H4 4 0.0536 0.0854 0.7221 1.0
H H5 4 0.0581 0.5374 0.0604 1.0
H H6 4 0.0898 0.4049 0.8703 1.0
H H7 4 0.1234 0.8511 0.8048 1.0
H H8 4 0.1331 0.8521 0.0039 1.0
H H9 4 0.1368 0.6967 0.9575 1.0
H H10 4 0.1423 0.4154 0.3845 1.0
H H11 4 0.1459 0.1548 0.6084 1.0
H H12 4 0.1482 0.2912 0.0750 1.0
H H13 4 0.1651 0.0484 0.9932 1.0
H H14 4 0.1797 0.2521 0.7023 1.0
H H15 4 0.1837 0.5533 0.5332 1.0
H H16 4 0.1902 0.6477 0.7675 1.0
H H17 4 0.2073 0.2167 0.3272 1.0
H H18 4 0.2080 0.7741 0.9958 1.0
H H19 4 0.2120 0.4904 0.1287 1.0
H H20 4 0.2222 0.7720 0.6946 1.0
H H21 4 0.2380 0.7226 0.3061 1.0
H H22 4 0.2416 0.9791 0.3659 1.0
C C23 4 0.0026 0.3203 0.6451 1.0
C C24 4 0.0129 0.4346 0.1897 1.0
C C25 4 0.0273 0.5481 0.1228 1.0
C C26 4 0.0299 0.5469 0.7837 1.0
C C27 4 0.0358 0.9023 0.3997 1.0
C C28 4 0.0404 0.1013 0.9506 1.0
C C29 4 0.0478 0.3025 0.7366 1.0
C C30 4 0.0603 0.4159 0.8064 1.0
C C31 4 0.0845 0.1591 0.7551 1.0
C C32 4 0.1566 0.1613 0.6894 1.0
C C33 4 0.1614 0.7861 0.9603 1.0
C C34 4 0.1710 0.0968 0.9198 1.0
C C35 4 0.1714 0.8421 0.8402 1.0
C C36 4 0.1849 0.3910 0.4224 1.0
C C37 4 0.1901 0.3159 0.0356 1.0
C C38 4 0.2082 0.9909 0.8399 1.0
C C39 4 0.2093 0.4729 0.5114 1.0
C C40 4 0.2103 0.0465 0.7191 1.0
C C41 4 0.2135 0.2320 0.9446 1.0
C C42 4 0.2155 0.7363 0.7707 1.0
C C43 4 0.2239 0.2707 0.3883 1.0
C C44 4 0.2285 0.4354 0.0682 1.0
N N45 4 0.0963 0.1260 0.8769 1.0
Cl Cl46 4 0.0544 0.0809 0.3650 1.0
Cl Cl47 4 0.0997 0.8420 0.5004 1.0
O O48 4 0.0479 0.0768 0.0517 1.0
O O49 4 0.2456 0.0075 0.1505 1.0
]
|
[0.249,0.249,0.084,0.435,0.435,0.423,0.136,0.136,0.344,0.344,0.401,0.674,0.674,0.215,0.498,0.215,0.904,0.457,0.274,0.55,1.0,0.994,0.784,0.751,0.731,0.59,0.585,0.584,0.546,0.544,0.526,0.485,0.483,0.397,0.366,0.361,0.355,0.333,0.317,0.295]
|
COD
|
7209321
|
C7H4CdN6O2
|
data_[Cd2H8C14N12O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.5617]
_cell_length_b [11.4103]
_cell_length_c [12.0524]
_cell_angle_alpha [71.2860]
_cell_angle_beta [83.4040]
_cell_angle_gamma [87.6090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH4C7(N3O)2]
_chemical_formula_sum '[Cd2 H8 C14 N12 O4]'
_cell_volume [460.8381]
_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
[
Cd Cd0 2 0.3118 0.4999 0.3676 1.0
H H1 2 0.1379 0.5106 0.0998 1.0
H H2 2 0.2919 0.9913 0.6101 1.0
H H3 2 0.3380 0.0294 0.7854 1.0
H H4 2 0.4588 0.1264 0.0567 1.0
C C5 2 0.1248 0.2822 0.8061 1.0
C C6 2 0.1928 0.7193 0.4606 1.0
C C7 2 0.2222 0.4296 0.1305 1.0
C C8 2 0.3751 0.9276 0.6726 1.0
C C9 2 0.4022 0.9518 0.7789 1.0
C C10 2 0.4230 0.2677 0.2514 1.0
C C11 2 0.4763 0.1385 0.1287 1.0
N N12 2 0.1710 0.3793 0.7328 1.0
N N13 2 0.2308 0.6085 0.5121 1.0
N N14 2 0.2532 0.3535 0.0684 1.0
N N15 2 0.3187 0.3840 0.2417 1.0
N N16 2 0.3850 0.2488 0.1466 1.0
N N17 2 0.4566 0.8203 0.6561 1.0
O O18 2 0.0709 0.1847 0.8798 1.0
O O19 2 0.1486 0.8251 0.4100 1.0
]
|
[0.324,0.371,0.267,0.364,0.538,0.564,0.518,0.091,0.343,0.38,0.422,0.447,0.314,0.314,0.553,0.419,0.574,0.393,0.35,0.144,1.0,0.587,0.382,0.34,0.323,0.28,0.279,0.277,0.253,0.252,0.246,0.239,0.235,0.235,0.235,0.22,0.219,0.218,0.217,0.202]
|
COD
|
2215123
|
C13H14O2
|
data_[H56C52O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3929]
_cell_length_b [14.8620]
_cell_length_c [8.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C13O2]
_chemical_formula_sum '[H56 C52 O8]'
_cell_volume [1102.6485]
_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 0.5544 0.1020 1.0
H H1 4 0.0240 0.2443 0.5998 1.0
H H2 4 0.0935 0.1958 0.3365 1.0
H H3 4 0.1368 0.6730 0.5846 1.0
H H4 4 0.2914 0.5350 0.6603 1.0
H H5 4 0.3200 0.6827 0.9070 1.0
H H6 4 0.3240 0.5771 0.9650 1.0
H H7 4 0.3380 0.6838 0.1799 1.0
H H8 4 0.3558 0.1912 0.1235 1.0
H H9 4 0.3700 0.0877 0.3357 1.0
H H10 4 0.4733 0.5431 0.2179 1.0
H H11 4 0.4760 0.6253 0.9130 1.0
H H12 4 0.4860 0.6494 0.4271 1.0
H H13 4 0.4910 0.7228 0.1223 1.0
C C14 4 0.0146 0.6976 0.3802 1.0
C C15 4 0.0265 0.1620 0.2621 1.0
C C16 4 0.0271 0.5788 0.2021 1.0
C C17 4 0.1090 0.6501 0.4874 1.0
C C18 4 0.1249 0.5298 0.3096 1.0
C C19 4 0.1663 0.5648 0.4543 1.0
C C20 4 0.1839 0.0588 0.7710 1.0
C C21 4 0.2651 0.5117 0.5615 1.0
C C22 4 0.3162 0.0691 0.0261 1.0
C C23 4 0.3828 0.6369 0.9653 1.0
C C24 4 0.4163 0.1338 0.1222 1.0
C C25 4 0.4319 0.6698 0.1240 1.0
C C26 4 0.4656 0.1022 0.2824 1.0
O O27 4 0.1601 0.0962 0.6501 1.0
O O28 4 0.2779 0.1042 0.8820 1.0
]
|
[0.316,0.26,0.453,0.272,0.344,0.583,0.223,0.129,0.183,0.203,0.233,0.579,0.638,0.862,0.369,0.654,0.399,0.702,0.542,0.352,1.0,0.413,0.3,0.164,0.157,0.144,0.144,0.139,0.124,0.095,0.093,0.086,0.077,0.074,0.071,0.071,0.063,0.06,0.054,0.053]
|
COD
|
2221096
|
C16H11FOS
|
data_[H44C64S4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7346]
_cell_length_b [17.9516]
_cell_length_c [8.4481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C16SOF]
_chemical_formula_sum '[H44 C64 S4 O4 F4]'
_cell_volume [1319.5692]
_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 0.0472 0.6745 0.0350 1.0
H H1 4 0.0656 0.6581 0.7674 1.0
H H2 4 0.1644 0.2048 0.8987 1.0
H H3 4 0.1785 0.5521 0.6759 1.0
H H4 4 0.2320 0.0859 0.0222 1.0
H H5 4 0.2425 0.1771 0.3292 1.0
H H6 4 0.2784 0.0367 0.3504 1.0
H H7 4 0.3252 0.7483 0.1579 1.0
H H8 4 0.3304 0.0834 0.6313 1.0
H H9 4 0.4006 0.0562 0.0237 1.0
H H10 4 0.4039 0.6338 0.5871 1.0
C C11 4 0.0938 0.6319 0.9990 1.0
C C12 4 0.1045 0.6220 0.8391 1.0
C C13 4 0.1434 0.5879 0.2767 1.0
C C14 4 0.1527 0.5781 0.1078 1.0
C C15 4 0.1727 0.5587 0.7844 1.0
C C16 4 0.2234 0.5139 0.0528 1.0
C C17 4 0.2320 0.5054 0.8887 1.0
C C18 4 0.2677 0.2138 0.8875 1.0
C C19 4 0.2707 0.0307 0.8200 1.0
C C20 4 0.2829 0.0407 0.6661 1.0
C C21 4 0.3136 0.2154 0.3461 1.0
C C22 4 0.3182 0.0803 0.9583 1.0
C C23 4 0.3716 0.1567 0.9123 1.0
C C24 4 0.4282 0.7421 0.6460 1.0
C C25 4 0.4648 0.2036 0.3309 1.0
C C26 4 0.4761 0.6717 0.6043 1.0
S S27 4 0.0701 0.6595 0.3634 1.0
O O28 4 0.2027 0.5330 0.3741 1.0
F F29 4 0.4898 0.6336 0.2082 1.0
]
|
[0.342,0.202,0.542,0.27,0.16,0.436,0.19,0.382,0.16,0.313,0.22,0.165,0.63,0.227,0.817,0.36,0.372,0.265,0.259,0.157,1.0,0.976,0.882,0.765,0.75,0.715,0.67,0.53,0.502,0.466,0.418,0.41,0.377,0.372,0.365,0.254,0.247,0.246,0.238,0.22]
|
COD
|
2224757
|
C24H42Cl2CoN8O14
|
data_[Co1H42C24N8Cl2O14]
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 [P-1]
_cell_length_a [8.7610]
_cell_length_b [9.0300]
_cell_length_c [11.8190]
_cell_angle_alpha [88.4700]
_cell_angle_beta [85.2600]
_cell_angle_gamma [66.6380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH42C24N8(ClO7)2]
_chemical_formula_sum '[Co1 H42 C24 N8 Cl2 O14]'
_cell_volume [855.4130]
_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 0.0055 0.2449 0.6320 1.0
H H2 2 0.0136 0.5768 0.3898 1.0
H H3 2 0.0382 0.4590 0.2035 1.0
H H4 2 0.0544 0.5393 0.0864 1.0
H H5 2 0.1059 0.5960 0.1960 1.0
H H6 2 0.1096 0.2841 0.5302 1.0
H H7 2 0.1137 0.1071 0.8494 1.0
H H8 2 0.1220 0.7833 0.5454 1.0
H H9 2 0.1364 0.1911 0.9574 1.0
H H10 2 0.1516 0.9410 0.5176 1.0
H H11 2 0.2089 0.7350 0.9538 1.0
H H12 2 0.2375 0.8310 0.6181 1.0
H H13 2 0.2916 0.0935 0.8747 1.0
H H14 2 0.3183 0.0403 0.6713 1.0
H H15 2 0.3254 0.7810 0.4015 1.0
H H16 2 0.3359 0.3168 0.3498 1.0
H H17 2 0.3375 0.8065 0.9830 1.0
H H18 2 0.3687 0.6274 0.0139 1.0
H H19 2 0.3902 0.1269 0.5778 1.0
H H20 2 0.4357 0.2195 0.1628 1.0
H H21 2 0.4396 0.1192 0.7030 1.0
C C22 2 0.0289 0.5579 0.1667 1.0
C C23 2 0.0631 0.3122 0.6069 1.0
C C24 2 0.1490 0.3156 0.8108 1.0
C C25 2 0.1751 0.1626 0.8795 1.0
C C26 2 0.2019 0.8318 0.5434 1.0
C C27 2 0.2028 0.2874 0.6835 1.0
C C28 2 0.3158 0.4613 0.7557 1.0
C C29 2 0.3250 0.7113 0.9593 1.0
C C30 2 0.3515 0.1288 0.6564 1.0
C C31 2 0.4099 0.5601 0.7607 1.0
C C32 2 0.4138 0.3410 0.3035 1.0
C C33 2 0.4179 0.6569 0.8464 1.0
N N34 2 0.2653 0.3890 0.8458 1.0
N N35 2 0.2696 0.4162 0.6613 1.0
N N36 2 0.4676 0.2834 0.1975 1.0
N N37 2 0.4844 0.4351 0.3332 1.0
Cl Cl38 2 0.1935 0.0372 0.2294 1.0
O O39 2 0.0366 0.1057 0.1857 1.0
O O40 2 0.1971 0.1192 0.3303 1.0
O O41 2 0.2364 0.8690 0.2532 1.0
O O42 2 0.2931 0.4605 0.5573 1.0
O O43 2 0.3026 0.3896 0.9473 1.0
O O44 2 0.3181 0.0497 0.1465 1.0
O O45 2 0.3412 0.7434 0.4682 1.0
]
|
[0.215,0.239,0.202,0.152,0.223,0.227,0.355,0.318,0.326,0.414,0.256,0.348,0.489,0.248,0.271,0.427,0.32,0.33,0.233,0.339,1.0,0.874,0.727,0.513,0.454,0.412,0.387,0.384,0.366,0.345,0.326,0.297,0.269,0.26,0.238,0.237,0.217,0.215,0.21,0.21]
|
COD
|
2204330
|
C10H16O10Zn
|
data_[Zn1H16C10O10]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9243]
_cell_length_b [5.7865]
_cell_length_c [11.8430]
_cell_angle_alpha [92.2100]
_cell_angle_beta [95.0800]
_cell_angle_gamma [96.8600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH16(CO)10]
_chemical_formula_sum '[Zn1 H16 C10 O10]'
_cell_volume [333.3158]
_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
[
Zn Zn0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0088 0.9006 0.1966 1.0
H H2 2 0.0690 0.2210 0.4870 1.0
H H3 2 0.1640 0.5910 0.6520 1.0
H H4 2 0.1921 0.1615 0.9881 1.0
H H5 2 0.1938 0.7704 0.1202 1.0
H H6 2 0.2610 0.1540 0.5680 1.0
H H7 2 0.3520 0.7900 0.6480 1.0
H H8 2 0.4629 0.7743 0.8640 1.0
C C9 2 0.0998 0.7619 0.1888 1.0
C C10 2 0.2928 0.4612 0.9104 1.0
C C11 2 0.3072 0.7494 0.2916 1.0
C C12 2 0.3154 0.2972 0.9926 1.0
C C13 2 0.4777 0.6638 0.9185 1.0
O O14 2 0.0975 0.4399 0.8187 1.0
O O15 2 0.2340 0.1991 0.5013 1.0
O O16 2 0.2503 0.5996 0.3626 1.0
O O17 2 0.2609 0.6764 0.6111 1.0
O O18 2 0.4810 0.1056 0.7037 1.0
]
|
[0.295,0.431,0.171,0.427,0.364,0.608,0.298,0.491,0.516,0.442,0.577,0.531,0.251,0.202,0.642,0.195,0.455,0.459,0.56,0.702,1.0,0.382,0.329,0.309,0.271,0.253,0.235,0.234,0.231,0.192,0.186,0.185,0.162,0.161,0.159,0.15,0.146,0.144,0.141,0.137]
|
COD
|
2206959
|
C24H38Cd2O29S8
|
data_[Cd4H76C48S16O58]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.1183]
_cell_length_b [14.2581]
_cell_length_c [13.1854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cd2H38C24S8O29]
_chemical_formula_sum '[Cd4 H76 C48 S16 O58]'
_cell_volume [2260.5929]
_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
[
Cd Cd0 2 0.0098 0.2500 0.5171 1.0
Cd Cd1 2 0.4748 0.7500 0.4490 1.0
H H2 4 0.0520 0.5980 0.6050 1.0
H H3 4 0.0660 0.0860 0.6250 1.0
H H4 4 0.0773 0.0536 0.8280 1.0
H H5 4 0.1240 0.7012 0.3690 1.0
H H6 4 0.1435 0.1479 0.1913 1.0
H H7 4 0.1540 0.6180 0.6010 1.0
H H8 4 0.1551 0.6981 0.1284 0.5
H H9 4 0.1660 0.2012 0.4260 1.0
H H10 4 0.1670 0.1140 0.6240 1.0
H H11 4 0.1760 0.7013 0.7980 1.0
H H12 4 0.2364 0.6244 0.1356 0.5
H H13 4 0.2891 0.0498 0.8323 1.0
H H14 4 0.3170 0.6150 0.3350 1.0
H H15 4 0.3390 0.7013 0.5610 1.0
H H16 4 0.3620 0.1170 0.4270 1.0
H H17 4 0.3727 0.6215 0.1442 0.5
H H18 4 0.3760 0.2012 0.6420 1.0
H H19 4 0.4160 0.5890 0.3270 1.0
H H20 4 0.4516 0.6940 0.1419 0.5
H H21 4 0.4530 0.0940 0.4030 1.0
H H22 4 0.4985 0.1498 0.1745 1.0
C C23 4 0.0040 0.1540 0.0501 1.0
C C24 4 0.0427 0.0445 0.2005 1.0
C C25 4 0.0582 0.0007 0.8577 1.0
C C26 4 0.0746 0.1199 0.1536 1.0
C C27 4 0.1007 0.6124 0.0058 1.0
C C28 4 0.1302 0.5332 0.9602 1.0
C C29 4 0.3330 0.5021 0.8646 1.0
C C30 4 0.3396 0.5349 0.9664 1.0
C C31 4 0.3915 0.5464 0.8109 1.0
C C32 4 0.4065 0.6124 0.0159 1.0
C C33 4 0.4607 0.6216 0.8608 1.0
C C34 4 0.4693 0.6548 0.9629 1.0
S S35 4 0.1267 0.0076 0.3367 1.0
S S36 4 0.2617 0.0219 0.0333 1.0
S S37 4 0.3725 0.5121 0.6758 1.0
S S38 2 0.0471 0.2500 0.9898 1.0
S S39 2 0.4395 0.2500 0.9727 1.0
O O40 4 0.0520 0.0017 0.3944 1.0
O O41 4 0.0974 0.6417 0.6080 1.0
O O42 4 0.1083 0.1326 0.6310 1.0
O O43 4 0.1730 0.6496 0.1018 1.0
O O44 4 0.1734 0.5838 0.3294 1.0
O O45 4 0.2104 0.0806 0.3828 1.0
O O46 4 0.2983 0.5822 0.6024 1.0
O O47 4 0.3221 0.0810 0.6584 1.0
O O48 4 0.3760 0.6346 0.3296 1.0
O O49 4 0.4108 0.6469 0.1125 1.0
O O50 4 0.4259 0.1351 0.4325 1.0
O O51 4 0.4820 0.5132 0.6718 1.0
O O52 2 0.1035 0.7500 0.3926 1.0
O O53 2 0.1369 0.2500 0.4402 1.0
O O54 2 0.1889 0.7500 0.8388 1.0
O O55 2 0.3633 0.7500 0.5411 1.0
O O56 2 0.4120 0.2500 0.6412 1.0
]
|
[0.226,0.681,0.431,0.392,0.359,0.214,0.264,0.544,0.708,0.328,0.178,0.483,0.274,0.138,0.449,0.164,0.435,0.192,0.508,0.623,1.0,0.991,0.939,0.747,0.648,0.577,0.574,0.564,0.55,0.542,0.542,0.521,0.516,0.507,0.498,0.486,0.415,0.411,0.409,0.409]
|
COD
|
2011289
|
C27H29NO6S
|
data_[H58C54S2N2O12]
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 [10.4180]
_cell_length_b [8.8800]
_cell_length_c [13.5600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H29C27SNO6]
_chemical_formula_sum '[H58 C54 S2 N2 O12]'
_cell_volume [1254.1072]
_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 0.0415 0.6612 0.8225 1.0
H H1 2 0.0524 0.6681 0.6536 1.0
H H2 2 0.0585 0.2879 0.7543 1.0
H H3 2 0.0979 0.0412 0.4418 1.0
H H4 2 0.0993 0.4255 0.0590 1.0
H H5 2 0.1201 0.0299 0.1031 1.0
H H6 2 0.1205 0.5943 0.0299 1.0
H H7 2 0.1208 0.0998 0.8664 1.0
H H8 2 0.1440 0.2958 0.6016 1.0
H H9 2 0.1500 0.4660 0.9543 1.0
H H10 2 0.1507 0.6642 0.4704 1.0
H H11 2 0.1809 0.5200 0.3320 1.0
H H12 2 0.2664 0.9199 0.3684 1.0
H H13 2 0.2683 0.2720 0.0878 1.0
H H14 2 0.2774 0.2961 0.2590 1.0
H H15 2 0.2899 0.1213 0.5555 1.0
H H16 2 0.2906 0.6437 0.6034 1.0
H H17 2 0.3032 0.7763 0.1784 1.0
H H18 2 0.3513 0.9302 0.6624 1.0
H H19 2 0.3800 0.3641 0.7742 1.0
H H20 2 0.4001 0.7451 0.0331 1.0
H H21 2 0.4041 0.2296 0.3066 1.0
H H22 2 0.4273 0.4870 0.9224 1.0
H H23 2 0.4357 0.0146 0.9229 1.0
H H24 2 0.4605 0.4831 0.5981 1.0
H H25 2 0.4669 0.4956 0.2345 1.0
H H26 2 0.4703 0.2287 0.8036 1.0
H H27 2 0.4732 0.2303 0.1385 1.0
H H28 2 0.4890 0.3323 0.4607 1.0
C C29 2 0.0135 0.1155 0.3166 1.0
C C30 2 0.0202 0.1116 0.2161 1.0
C C31 2 0.1040 0.0415 0.3735 1.0
C C32 2 0.1178 0.0347 0.1716 1.0
C C33 2 0.1181 0.2156 0.7363 1.0
C C34 2 0.1522 0.4935 0.0228 1.0
C C35 2 0.1545 0.1028 0.8036 1.0
C C36 2 0.1689 0.2201 0.6455 1.0
C C37 2 0.2040 0.9678 0.3296 1.0
C C38 2 0.2120 0.9648 0.2279 1.0
C C39 2 0.2196 0.5977 0.4683 1.0
C C40 2 0.2379 0.5113 0.3856 1.0
C C41 2 0.2414 0.9968 0.7740 1.0
C C42 2 0.2552 0.1163 0.6179 1.0
C C43 2 0.2924 0.0024 0.6818 1.0
C C44 2 0.3031 0.5855 0.5474 1.0
C C45 2 0.3202 0.8848 0.1792 1.0
C C46 2 0.3316 0.3398 0.0592 1.0
C C47 2 0.3385 0.4128 0.3810 1.0
C C48 2 0.3596 0.3222 0.2895 1.0
C C49 2 0.4032 0.4896 0.5445 1.0
C C50 2 0.4213 0.4004 0.4618 1.0
C C51 2 0.4216 0.8525 0.0307 1.0
C C52 2 0.4286 0.9046 0.9240 1.0
C C53 2 0.4499 0.3802 0.9173 1.0
C C54 2 0.4535 0.3364 0.1253 1.0
C C55 2 0.4588 0.3367 0.8093 1.0
S S56 2 0.2828 0.8488 0.8552 1.0
N N57 2 0.4354 0.4086 0.2202 1.0
O O58 2 0.1811 0.8379 0.9240 1.0
O O59 2 0.2819 0.4855 0.0607 1.0
O O60 2 0.3120 0.7195 0.7969 1.0
O O61 2 0.3286 0.9379 0.0819 1.0
O O62 2 0.3539 0.2914 0.9615 1.0
O O63 2 0.4348 0.9132 0.2329 1.0
]
|
[0.219,0.189,0.204,0.207,0.111,0.222,0.253,0.233,0.284,0.072,0.233,0.372,0.503,0.303,0.416,0.505,0.349,0.164,0.207,0.516,1.0,0.697,0.555,0.503,0.422,0.359,0.338,0.309,0.293,0.288,0.232,0.222,0.199,0.198,0.198,0.197,0.194,0.193,0.191,0.189]
|
COD
|
2215385
|
C17H28N4S2Zn
|
data_[Zn4H112C68S8N16]
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 [Cc]
_cell_length_a [15.6005]
_cell_length_b [8.8031]
_cell_length_c [16.2518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [ZnH28C17(SN2)2]
_chemical_formula_sum '[Zn4 H112 C68 S8 N16]'
_cell_volume [1974.7180]
_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 0.1905 0.7102 0.3373 1.0
H H1 4 0.0069 0.2217 0.9469 1.0
H H2 4 0.0164 0.2422 0.8538 1.0
H H3 4 0.0456 0.4693 0.9377 1.0
H H4 4 0.0645 0.0004 0.1523 1.0
H H5 4 0.0930 0.0177 0.9562 1.0
H H6 4 0.1053 0.2559 0.1862 1.0
H H7 4 0.1210 0.0430 0.8430 1.0
H H8 4 0.1272 0.7662 0.0653 1.0
H H9 4 0.1320 0.4830 0.3750 1.0
H H10 4 0.1352 0.3919 0.0237 1.0
H H11 4 0.1793 0.1341 0.0140 1.0
H H12 4 0.2270 0.7106 0.1491 1.0
H H13 4 0.2310 0.3778 0.5025 1.0
H H14 4 0.2351 0.9010 0.9610 1.0
H H15 4 0.2488 0.0764 0.3701 1.0
H H16 4 0.2588 0.3404 0.2188 1.0
H H17 4 0.2774 0.4614 0.0465 1.0
H H18 4 0.2984 0.4179 0.3952 1.0
H H19 4 0.3323 0.9138 0.1833 1.0
H H20 4 0.3380 0.1226 0.0257 1.0
H H21 4 0.3470 0.6830 0.3510 1.0
H H22 4 0.3723 0.3715 0.4996 1.0
H H23 4 0.3726 0.1712 0.2186 1.0
H H24 4 0.3746 0.0788 0.8712 1.0
H H25 4 0.3915 0.0275 0.5181 1.0
H H26 4 0.4078 0.3587 0.0303 1.0
H H27 4 0.4492 0.5613 0.4678 1.0
H H28 4 0.4552 0.1530 0.9654 1.0
C C29 4 0.0534 0.2409 0.9225 1.0
C C30 4 0.0981 0.3935 0.9550 1.0
C C31 4 0.1251 0.1120 0.9516 1.0
C C32 4 0.1273 0.0342 0.1652 1.0
C C33 4 0.1516 0.1863 0.1857 1.0
C C34 4 0.1668 0.2321 0.6338 1.0
C C35 4 0.1941 0.9301 0.1634 1.0
C C36 4 0.2424 0.2363 0.2051 1.0
C C37 4 0.2468 0.0225 0.4227 1.0
C C38 4 0.2507 0.4775 0.4887 1.0
C C39 4 0.2855 0.0175 0.6836 1.0
C C40 4 0.3096 0.8636 0.7047 1.0
C C41 4 0.3288 0.4532 0.4605 1.0
C C42 4 0.3443 0.0521 0.9813 1.0
C C43 4 0.3846 0.1394 0.9263 1.0
C C44 4 0.3890 0.4068 0.9692 1.0
C C45 4 0.4949 0.3056 0.7955 1.0
S S46 4 0.1000 0.3340 0.6842 1.0
S S47 4 0.4183 0.4406 0.7399 1.0
N N48 4 0.0514 0.2856 0.3386 1.0
N N49 4 0.1642 0.4447 0.9167 1.0
N N50 4 0.1643 0.0879 0.8850 1.0
N N51 4 0.3386 0.7083 0.3947 1.0
]
|
[0.433,0.275,0.433,0.275,0.558,0.558,0.578,0.165,0.468,0.664,0.568,0.137,0.38,0.914,0.545,0.373,0.213,0.828,0.471,0.914,1.0,0.936,0.924,0.909,0.886,0.878,0.644,0.638,0.615,0.61,0.555,0.553,0.552,0.542,0.539,0.535,0.531,0.528,0.497,0.497]
|
COD
|
2206090
|
H18I3O9Pr
|
data_[Pr2I6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [8.0163]
_cell_length_b [11.7200]
_cell_length_c [8.9520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Pr(IO3)3]
_chemical_formula_sum '[Pr2 I6 O18]'
_cell_volume [841.0497]
_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
[
Pr Pr0 2 0.0000 0.0000 0.6682 1.0
I I1 4 0.0000 0.2525 0.1718 1.0
I I2 2 0.0000 0.5000 0.7096 1.0
O O3 8 0.2237 0.1288 0.5646 1.0
O O4 4 0.0000 0.1930 0.7947 1.0
O O5 4 0.2078 0.0000 0.8804 1.0
O O6 2 0.0000 0.0000 0.3842 1.0
]
|
[0.421,0.201,0.355,0.278,0.357,0.168,0.628,0.48,0.798,0.545,0.497,0.374,0.834,0.873,0.581,0.69,0.533,0.639,0.876,0.566,1.0,0.91,0.907,0.88,0.832,0.725,0.602,0.54,0.524,0.468,0.456,0.449,0.44,0.415,0.413,0.41,0.406,0.373,0.373,0.323]
|
COD
|
2228450
|
C14H20CoN8O8
|
data_[Co1H20C14N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4309]
_cell_length_b [7.7507]
_cell_length_c [8.5582]
_cell_angle_alpha [95.4630]
_cell_angle_beta [90.5860]
_cell_angle_gamma [95.0110]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH20C14(NO)8]
_chemical_formula_sum '[Co1 H20 C14 N8 O8]'
_cell_volume [488.7071]
_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 0.0000 0.0000 0.5000 1.0
H H1 2 0.0530 0.6660 0.4530 1.0
H H2 2 0.0785 0.5470 0.8375 1.0
H H3 2 0.0900 0.3230 0.4490 1.0
H H4 2 0.1827 0.8315 0.9125 1.0
H H5 2 0.2766 0.3576 0.7249 1.0
H H6 2 0.3210 0.9180 0.5080 1.0
H H7 2 0.3228 0.2613 0.2153 1.0
H H8 2 0.3470 0.0860 0.5690 1.0
H H9 2 0.3795 0.9823 0.1265 1.0
H H10 2 0.4197 0.0667 0.8697 1.0
C C11 2 0.1991 0.5852 0.8244 1.0
C C12 2 0.2618 0.7534 0.8707 1.0
C C13 2 0.3178 0.4722 0.7577 1.0
C C14 2 0.3729 0.5896 0.3420 1.0
C C15 2 0.4437 0.3011 0.2073 1.0
C C16 2 0.4975 0.5292 0.7398 1.0
C C17 2 0.4997 0.9889 0.9109 1.0
N N18 2 0.0146 0.1006 0.8330 1.0
N N19 2 0.0817 0.9778 0.2658 1.0
N N20 2 0.1073 0.1740 0.9328 1.0
N N21 2 0.4379 0.8067 0.8559 1.0
O O22 2 0.0280 0.2700 0.5099 1.0
O O23 2 0.2128 0.5289 0.3504 1.0
O O24 2 0.2778 0.9954 0.5679 1.0
O O25 2 0.4387 0.7368 0.3960 1.0
]
|
[0.254,0.27,0.55,0.284,0.286,0.381,0.395,0.525,0.424,0.361,0.193,0.3,0.496,0.489,0.44,0.35,0.267,0.217,0.447,0.576,1.0,0.796,0.612,0.593,0.575,0.553,0.485,0.47,0.453,0.442,0.428,0.425,0.4,0.36,0.356,0.344,0.339,0.328,0.312,0.297]
|
COD
|
2103233
|
C32H38N4NiO4
|
data_[Ni2H76C64N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4970]
_cell_length_b [10.6563]
_cell_length_c [11.9407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH38C32(NO)4]
_chemical_formula_sum '[Ni2 H76 C64 N8 O8]'
_cell_volume [1461.8345]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0057 0.6447 0.1565 1.0
H H2 4 0.0161 0.0776 0.9311 1.0
H H3 4 0.0572 0.0984 0.1671 1.0
H H4 4 0.1265 0.5882 0.9923 1.0
H H5 4 0.1531 0.2062 0.8520 1.0
H H6 4 0.2348 0.5491 0.5336 1.0
H H7 4 0.2397 0.6977 0.5550 1.0
H H8 4 0.2414 0.6526 0.3585 1.0
H H9 4 0.2594 0.0427 0.4118 1.0
H H10 4 0.2726 0.2381 0.1894 1.0
H H11 4 0.3226 0.6226 0.7491 1.0
H H12 4 0.3322 0.0190 0.2053 1.0
H H13 4 0.3346 0.0290 0.8592 1.0
H H14 4 0.3580 0.7250 0.3989 1.0
H H15 4 0.3730 0.5745 0.2002 1.0
H H16 4 0.4269 0.6880 0.6030 1.0
H H17 4 0.4676 0.1256 0.7276 1.0
H H18 4 0.4693 0.5350 0.8574 1.0
H H19 4 0.4834 0.6393 0.2620 1.0
C C20 4 0.0016 0.0457 0.2004 1.0
C C21 4 0.0353 0.5727 0.1948 1.0
C C22 4 0.0423 0.0595 0.8583 1.0
C C23 4 0.1172 0.0053 0.6425 1.0
C C24 4 0.1228 0.1362 0.8111 1.0
C C25 4 0.1558 0.5177 0.0330 1.0
C C26 4 0.1612 0.1119 0.7017 1.0
C C27 4 0.2343 0.0601 0.4851 1.0
C C28 4 0.2426 0.1908 0.6499 1.0
C C29 4 0.2787 0.1667 0.5440 1.0
C C30 4 0.2839 0.6249 0.5275 1.0
C C31 4 0.3138 0.6458 0.4057 1.0
C C32 4 0.3663 0.2487 0.9896 1.0
C C33 4 0.3730 0.5627 0.7101 1.0
C C34 4 0.4362 0.5617 0.2578 1.0
C C35 4 0.4873 0.5469 0.7777 1.0
N N36 4 0.3842 0.5396 0.3677 1.0
N N37 4 0.3925 0.6093 0.5958 1.0
O O38 4 0.3979 0.2240 0.3943 1.0
O O39 4 0.3990 0.1538 0.0465 1.0
]
|
[0.466,0.372,0.319,0.265,0.435,0.341,0.609,0.485,0.98,0.507,0.535,0.785,0.388,0.463,0.516,0.709,0.438,0.547,0.699,0.468,1.0,0.953,0.826,0.777,0.658,0.625,0.618,0.605,0.547,0.494,0.477,0.469,0.467,0.461,0.457,0.446,0.444,0.432,0.413,0.387]
|
COD
|
4517237
|
C18H9O4P
|
data_[P8H72C144O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.4412]
_cell_length_b [29.7220]
_cell_length_c [12.0850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PH9(C9O2)2]
_chemical_formula_sum '[P8 H72 C144 O32]'
_cell_volume [2672.8074]
_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 0.0209 0.6213 0.9801 1.0
H H1 8 0.0190 0.5967 0.2810 1.0
H H2 8 0.0250 0.2260 0.0940 1.0
H H3 8 0.0650 0.6384 0.5890 1.0
H H4 8 0.0820 0.5011 0.7260 1.0
H H5 8 0.1140 0.6737 0.2850 1.0
H H6 8 0.1710 0.7111 0.5960 1.0
H H7 8 0.1830 0.5191 0.5250 1.0
H H8 8 0.2340 0.0477 0.3550 1.0
H H9 8 0.2450 0.7456 0.7660 1.0
C C10 8 0.0075 0.6638 0.3270 1.0
C C11 8 0.0424 0.6289 0.7559 1.0
C C12 8 0.0453 0.1190 0.1771 1.0
C C13 8 0.0648 0.6508 0.8573 1.0
C C14 8 0.0653 0.5545 0.8289 1.0
C C15 8 0.0745 0.1953 0.1037 1.0
C C16 8 0.0780 0.6515 0.6580 1.0
C C17 8 0.0976 0.5686 0.9369 1.0
C C18 8 0.1107 0.5111 0.7972 1.0
C C19 8 0.1447 0.6954 0.6648 1.0
C C20 8 0.1495 0.6925 0.8616 1.0
C C21 8 0.1863 0.7160 0.7651 1.0
C C22 8 0.1909 0.1059 0.1136 1.0
C C23 8 0.1980 0.0160 0.3739 1.0
C C24 8 0.2030 0.5427 0.0076 1.0
C C25 8 0.2125 0.6379 0.0535 1.0
C C26 8 0.2207 0.1813 0.0411 1.0
C C27 8 0.2491 0.5007 0.4783 1.0
O O28 8 0.0092 0.0838 0.7488 1.0
O O29 8 0.1557 0.1246 0.4649 1.0
O O30 8 0.2046 0.7108 0.9633 1.0
O O31 8 0.2380 0.0603 0.1091 1.0
]
|
[0.21,0.313,0.213,0.423,0.132,0.403,0.544,0.613,0.249,0.488,0.344,0.408,0.166,0.169,0.753,0.159,0.328,0.253,0.28,0.199,1.0,0.546,0.524,0.497,0.462,0.45,0.408,0.399,0.393,0.368,0.343,0.318,0.316,0.314,0.279,0.247,0.246,0.245,0.241,0.227]
|
COD
|
2212576
|
C14H20N2O4S
|
data_[H160C112S8N16O32]
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 [Pbcn]
_cell_length_a [10.1018]
_cell_length_b [10.1628]
_cell_length_c [29.4514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H20C14S(NO2)2]
_chemical_formula_sum '[H160 C112 S8 N16 O32]'
_cell_volume [3023.5565]
_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 0.0148 0.0220 0.3264 1.0
H H1 8 0.0190 0.4482 0.6264 1.0
H H2 8 0.0268 0.1698 0.1089 1.0
H H3 8 0.0347 0.4306 0.3085 1.0
H H4 8 0.0548 0.4407 0.5427 1.0
H H5 8 0.0747 0.1449 0.4586 1.0
H H6 8 0.0826 0.2826 0.4014 1.0
H H7 8 0.0843 0.2650 0.7964 1.0
H H8 8 0.0878 0.0262 0.4335 1.0
H H9 8 0.1176 0.2717 0.2199 1.0
H H10 8 0.1199 0.4398 0.0308 1.0
H H11 8 0.1348 0.1443 0.6156 1.0
H H12 8 0.1350 0.0244 0.7595 1.0
H H13 8 0.1616 0.4371 0.5113 1.0
H H14 8 0.1675 0.4170 0.7451 1.0
H H15 8 0.1823 0.0075 0.0594 1.0
H H16 8 0.1841 0.2639 0.6818 1.0
H H17 8 0.1986 0.1180 0.4389 1.0
H H18 8 0.2005 0.2157 0.8624 1.0
H H19 8 0.2373 0.3641 0.5795 1.0
C C20 8 0.0486 0.4167 0.1772 1.0
C C21 8 0.0700 0.1875 0.3942 1.0
C C22 8 0.0785 0.4875 0.1380 1.0
C C23 8 0.0986 0.0621 0.3209 1.0
C C24 8 0.1373 0.3242 0.1941 1.0
C C25 8 0.1463 0.1534 0.3520 1.0
C C26 8 0.1648 0.3091 0.8034 1.0
C C27 8 0.1698 0.0353 0.2812 1.0
C C28 8 0.1973 0.4642 0.1149 1.0
C C29 8 0.2125 0.4004 0.7728 1.0
C C30 8 0.2150 0.1297 0.6317 1.0
C C31 8 0.2328 0.4602 0.5726 1.0
C C32 8 0.2350 0.2820 0.8430 1.0
C C33 8 0.2444 0.1987 0.6714 1.0
S S34 8 0.1080 0.2237 0.9709 1.0
N N35 8 0.1127 0.1098 0.4346 1.0
N N36 8 0.1320 0.4760 0.5360 1.0
O O37 8 0.0009 0.1407 0.9530 1.0
O O38 8 0.0825 0.2547 0.0192 1.0
O O39 8 0.1123 0.3506 0.9455 1.0
O O40 8 0.2359 0.1558 0.9657 1.0
]
|
[0.276,0.223,0.406,0.228,0.428,0.355,0.268,0.337,0.28,0.201,0.256,0.217,0.22,0.422,0.343,0.461,0.316,0.227,0.477,0.645,1.0,0.97,0.875,0.73,0.646,0.643,0.636,0.611,0.597,0.59,0.568,0.49,0.464,0.463,0.443,0.434,0.43,0.426,0.424,0.422]
|
COD
|
2014074
|
C8H16N6O4
|
data_[H64C32N24O16]
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 [10.5380]
_cell_length_b [16.2140]
_cell_length_c [7.1988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C4N3O2]
_chemical_formula_sum '[H64 C32 N24 O16]'
_cell_volume [1223.6038]
_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 0.0096 0.1232 0.3153 1.0
H H1 4 0.0250 0.7124 0.9380 1.0
H H2 4 0.0440 0.0734 0.8120 1.0
H H3 4 0.0440 0.7313 0.5810 1.0
H H4 4 0.0708 0.0416 0.2912 1.0
H H5 4 0.1529 0.1800 0.9449 1.0
H H6 4 0.2682 0.1762 0.4504 1.0
H H7 4 0.2910 0.7031 0.9286 1.0
H H8 4 0.2933 0.1758 0.9955 1.0
H H9 4 0.3068 0.0941 0.5565 1.0
H H10 4 0.3216 0.6973 0.7206 1.0
H H11 4 0.3507 0.1102 0.3582 1.0
H H12 4 0.4211 0.5885 0.0030 1.0
H H13 4 0.4226 0.6449 0.3549 1.0
H H14 4 0.4520 0.5832 0.7954 1.0
H H15 4 0.4955 0.5713 0.4295 1.0
C C16 4 0.1066 0.5416 0.2846 1.0
C C17 4 0.1980 0.6074 0.7881 1.0
C C18 4 0.2221 0.0737 0.9048 1.0
C C19 4 0.3103 0.6651 0.8312 1.0
C C20 4 0.3179 0.5492 0.3685 1.0
C C21 4 0.3340 0.1354 0.4739 1.0
C C22 4 0.4335 0.6211 0.8933 1.0
C C23 4 0.4526 0.1756 0.5616 1.0
N N24 4 0.0039 0.0723 0.2816 1.0
N N25 4 0.1096 0.0398 0.8375 1.0
N N26 4 0.2110 0.5879 0.3006 1.0
N N27 4 0.2229 0.1523 0.9542 1.0
N N28 4 0.3300 0.0311 0.9192 1.0
N N29 4 0.4246 0.5938 0.3864 1.0
O O30 4 0.0095 0.2334 0.4714 1.0
O O31 4 0.0900 0.6414 0.7432 1.0
O O32 4 0.2143 0.5327 0.7963 1.0
O O33 4 0.4556 0.2485 0.5961 1.0
]
|
[0.183,0.2,0.253,0.224,0.54,0.309,0.352,0.616,0.671,0.453,0.327,0.692,0.29,0.28,0.447,0.514,0.686,0.357,0.188,0.747,1.0,0.56,0.353,0.173,0.151,0.14,0.135,0.129,0.124,0.12,0.114,0.108,0.107,0.1,0.099,0.094,0.093,0.087,0.077,0.073]
|
COD
|
2014212
|
C14H14Cl4N5O2P3
|
data_[P6H28C28N10Cl8O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0450]
_cell_length_b [11.6470]
_cell_length_c [12.2250]
_cell_angle_alpha [103.6630]
_cell_angle_beta [107.4580]
_cell_angle_gamma [109.7800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P3H14C14N5(Cl2O)2]
_chemical_formula_sum '[P6 H28 C28 N10 Cl8 O4]'
_cell_volume [1071.1141]
_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
[
P P0 2 0.0573 0.5748 0.2618 1.0
P P1 2 0.1286 0.3651 0.2572 1.0
P P2 2 0.3926 0.6194 0.3951 1.0
H H3 2 0.0942 0.9357 0.3690 1.0
H H4 2 0.1566 0.9046 0.5503 1.0
H H5 2 0.1875 0.0689 0.8072 1.0
H H6 2 0.2546 0.9046 0.3963 1.0
H H7 2 0.2679 0.9053 0.2241 1.0
H H8 2 0.3300 0.6829 0.7015 1.0
H H9 2 0.3492 0.0094 0.6022 1.0
H H10 2 0.3660 0.2570 0.5670 1.0
H H11 2 0.3719 0.5425 0.1312 1.0
H H12 2 0.3750 0.2182 0.0049 1.0
H H13 2 0.3843 0.8610 0.8625 1.0
H H14 2 0.3999 0.5905 0.9645 1.0
H H15 2 0.4107 0.9328 0.0959 1.0
H H16 2 0.4852 0.6058 0.5726 1.0
C C17 2 0.2146 0.9687 0.4241 1.0
C C18 2 0.2311 0.9868 0.5498 1.0
C C19 2 0.2773 0.1465 0.8196 1.0
C C20 2 0.2986 0.1727 0.7204 1.0
C C21 2 0.3502 0.9883 0.2399 1.0
C C22 2 0.3881 0.0961 0.3401 1.0
C C23 2 0.3891 0.2355 0.9372 1.0
C C24 2 0.4103 0.7660 0.7153 1.0
C C25 2 0.4301 0.2900 0.7366 1.0
C C26 2 0.4354 0.0047 0.1632 1.0
C C27 2 0.4437 0.8722 0.8126 1.0
C C28 2 0.4596 0.6217 0.1442 1.0
C C29 2 0.4776 0.6494 0.0444 1.0
C C30 2 0.4915 0.7787 0.6381 1.0
N N31 2 0.0048 0.5790 0.7883 1.0
N N32 2 0.2514 0.6698 0.3439 1.0
N N33 2 0.3236 0.4623 0.3362 1.0
N N34 2 0.4362 0.3118 0.6303 1.0
N N35 2 0.4624 0.6621 0.5451 1.0
Cl Cl36 2 0.0206 0.3740 0.8813 1.0
Cl Cl37 2 0.0460 0.2492 0.3439 1.0
Cl Cl38 2 0.0882 0.3887 0.6542 1.0
Cl Cl39 2 0.1057 0.2316 0.1093 1.0
O O40 2 0.1863 0.0885 0.5999 1.0
O O41 2 0.3114 0.0875 0.4206 1.0
]
|
[0.271,0.292,0.271,0.467,0.182,0.244,0.312,0.54,0.517,0.775,0.5,0.243,0.484,0.573,0.258,0.841,0.761,0.609,0.737,0.344,1.0,0.474,0.456,0.411,0.368,0.358,0.333,0.286,0.26,0.257,0.248,0.242,0.242,0.239,0.232,0.227,0.225,0.223,0.22,0.218]
|
COD
|
2213297
|
C19H15FN2O2
|
data_[H30C38N4O4F2]
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 [Pc]
_cell_length_a [15.6810]
_cell_length_b [5.6574]
_cell_length_c [9.2758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H15C19N2O2F]
_chemical_formula_sum '[H30 C38 N4 O4 F2]'
_cell_volume [795.7875]
_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 0.0585 0.1073 0.5068 1.0
H H1 2 0.1129 0.4158 0.7416 1.0
H H2 2 0.1768 0.2735 0.4573 1.0
H H3 2 0.2152 0.0822 0.5844 1.0
H H4 2 0.2748 0.1740 0.4791 1.0
H H5 2 0.3366 0.1758 0.8719 1.0
H H6 2 0.4319 0.3805 0.1071 1.0
H H7 2 0.4567 0.0750 0.3899 1.0
H H8 2 0.5506 0.3602 0.6170 1.0
H H9 2 0.6241 0.0238 0.1909 1.0
H H10 2 0.7100 0.3124 0.2803 1.0
H H11 2 0.7811 0.0795 0.0665 1.0
H H12 2 0.8393 0.3898 0.3136 1.0
H H13 2 0.9120 0.1021 0.5737 1.0
H H14 2 0.9813 0.4052 0.2327 1.0
C C15 2 0.0422 0.0353 0.9528 1.0
C C16 2 0.0744 0.3497 0.7950 1.0
C C17 2 0.0994 0.1403 0.8811 1.0
C C18 2 0.2147 0.1340 0.4833 1.0
C C19 2 0.3750 0.4206 0.7395 1.0
C C20 2 0.3808 0.2141 0.8223 1.0
C C21 2 0.4372 0.4777 0.6636 1.0
C C22 2 0.4518 0.0650 0.8318 1.0
C C23 2 0.5081 0.3244 0.6707 1.0
C C24 2 0.5165 0.1173 0.7571 1.0
C C25 2 0.5913 0.0397 0.2636 1.0
C C26 2 0.7163 0.4943 0.9572 1.0
C C27 2 0.7977 0.3705 0.9426 1.0
C C28 2 0.8208 0.1511 0.0175 1.0
C C29 2 0.8549 0.4665 0.8667 1.0
C C30 2 0.8981 0.0423 0.0207 1.0
C C31 2 0.9355 0.3577 0.8658 1.0
C C32 2 0.9591 0.1398 0.9460 1.0
C C33 2 0.9964 0.4539 0.7891 1.0
N N34 2 0.6140 0.1982 0.3648 1.0
N N35 2 0.6850 0.3354 0.3540 1.0
O O36 2 0.1811 0.0537 0.8792 1.0
O O37 2 0.6834 0.4517 0.0623 1.0
F F38 2 0.3049 0.4328 0.2289 1.0
]
|
[0.259,0.217,0.13,0.217,0.375,0.38,0.224,0.79,0.548,0.304,0.402,0.748,0.19,0.356,0.22,0.141,0.556,0.369,0.628,0.334,1.0,0.848,0.798,0.653,0.61,0.446,0.402,0.389,0.362,0.353,0.331,0.279,0.274,0.271,0.261,0.227,0.16,0.154,0.149,0.148]
|
COD
|
2215411
|
C8H12O3
|
data_[H48C32O12]
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 [11.4780]
_cell_length_b [6.8145]
_cell_length_c [10.1444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C8O3]
_chemical_formula_sum '[H48 C32 O12]'
_cell_volume [774.6366]
_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 0.0523 0.2139 0.1270 1.0
H H1 4 0.0533 0.6354 0.6518 1.0
H H2 4 0.0801 0.0557 0.3682 1.0
H H3 4 0.1540 0.6487 0.8978 1.0
H H4 4 0.1581 0.1514 0.0537 1.0
H H5 4 0.1861 0.1382 0.7926 1.0
H H6 4 0.2391 0.6943 0.1983 1.0
H H7 4 0.2641 0.6386 0.5954 1.0
H H8 4 0.2916 0.1981 0.7183 1.0
H H9 4 0.2991 0.1347 0.4504 1.0
H H10 4 0.4087 0.6587 0.9742 1.0
H H11 4 0.4970 0.1269 0.1221 1.0
C C12 4 0.1271 0.5606 0.6933 1.0
C C13 4 0.1314 0.1498 0.1402 1.0
C C14 4 0.1443 0.5255 0.8449 1.0
C C15 4 0.2231 0.2484 0.7530 1.0
C C16 4 0.2441 0.6625 0.6842 1.0
C C17 4 0.2625 0.0878 0.3573 1.0
C C18 4 0.3372 0.5665 0.7995 1.0
C C19 4 0.4456 0.0280 0.2612 1.0
O O20 4 0.3805 0.7135 0.8999 1.0
O O21 4 0.4359 0.0667 0.1328 1.0
O O22 4 0.4650 0.5669 0.1547 1.0
]
|
[0.176,0.206,0.206,0.417,0.643,0.504,0.477,0.355,0.441,0.79,0.627,0.376,0.341,0.717,0.677,0.354,0.649,0.583,0.504,0.307,1.0,0.825,0.463,0.435,0.427,0.375,0.357,0.356,0.332,0.293,0.292,0.199,0.19,0.176,0.175,0.171,0.16,0.144,0.143,0.142]
|
COD
|
2232608
|
C14H12ClNO3S
|
data_[H96C112S8N8Cl8O24]
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 [C2/c]
_cell_length_a [18.0430]
_cell_length_b [12.0460]
_cell_length_c [15.5960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C14SNClO3]
_chemical_formula_sum '[H96 C112 S8 N8 Cl8 O24]'
_cell_volume [2971.2958]
_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 0.0372 0.2793 0.4298 1.0
H H1 8 0.0637 0.4688 0.7215 1.0
H H2 8 0.0729 0.1545 0.1230 1.0
H H3 8 0.0743 0.5139 0.0797 1.0
H H4 8 0.0814 0.0905 0.8859 1.0
H H5 8 0.1409 0.4146 0.3514 1.0
H H6 8 0.1678 0.2227 0.4571 1.0
H H7 8 0.2025 0.2469 0.8214 1.0
H H8 8 0.2036 0.3032 0.7314 1.0
H H9 8 0.2195 0.1279 0.9688 1.0
H H10 8 0.2281 0.1647 0.1620 1.0
H H11 8 0.2284 0.2839 0.3420 1.0
C C12 8 0.0063 0.0220 0.1243 1.0
C C13 8 0.0197 0.1309 0.1111 1.0
C C14 8 0.0461 0.2054 0.4201 1.0
C C15 8 0.0726 0.0159 0.8937 1.0
C C16 8 0.0988 0.4776 0.2171 1.0
C C17 8 0.1049 0.4670 0.1325 1.0
C C18 8 0.1238 0.1717 0.4368 1.0
C C19 8 0.1377 0.0603 0.4234 1.0
C C20 8 0.1450 0.5918 0.7944 1.0
C C21 8 0.1571 0.3860 0.1268 1.0
C C22 8 0.1973 0.3293 0.2882 1.0
C C23 8 0.2052 0.3148 0.2046 1.0
C C24 8 0.2240 0.0308 0.4408 1.0
C C25 8 0.2380 0.2758 0.7967 1.0
S S26 8 0.1574 0.3755 0.0144 1.0
N N27 8 0.2487 0.0791 0.9641 1.0
Cl Cl28 8 0.0892 0.0710 0.6646 1.0
O O29 8 0.0936 0.5549 0.4447 1.0
O O30 8 0.1577 0.2606 0.9898 1.0
O O31 8 0.2285 0.4013 0.5638 1.0
]
|
[0.285,0.298,0.224,0.383,0.417,0.372,0.507,0.397,0.144,0.206,0.485,0.443,0.781,0.569,0.807,0.663,0.44,0.612,0.342,0.771,1.0,0.688,0.448,0.297,0.292,0.229,0.209,0.198,0.194,0.194,0.182,0.158,0.156,0.147,0.145,0.144,0.141,0.137,0.13,0.123]
|
COD
|
2232161
|
C24H32CdN4O12S
|
data_[Cd2H64C48S2N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3440]
_cell_length_b [12.0860]
_cell_length_c [13.3310]
_cell_angle_alpha [71.5400]
_cell_angle_beta [88.3700]
_cell_angle_gamma [69.3700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH32C24S(NO3)4]
_chemical_formula_sum '[Cd2 H64 C48 S2 N8 O24]'
_cell_volume [1472.9825]
_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
[
Cd Cd0 2 0.2387 0.9431 0.2563 1.0
H H1 2 0.0190 0.0530 0.0940 1.0
H H2 2 0.0310 0.5510 0.2970 1.0
H H3 2 0.0380 0.4960 0.8870 1.0
H H4 2 0.0380 0.5690 0.7860 1.0
H H5 2 0.0620 0.9320 0.1180 1.0
H H6 2 0.0710 0.4530 0.3850 1.0
H H7 2 0.0729 0.8467 0.7534 1.0
H H8 2 0.0839 0.1679 0.6426 1.0
H H9 2 0.1147 0.7300 0.5024 1.0
H H10 2 0.1460 0.4850 0.5190 1.0
H H11 2 0.1470 0.4040 0.5620 1.0
H H12 2 0.1570 0.2536 0.1626 1.0
H H13 2 0.1780 0.7370 0.2710 1.0
H H14 2 0.1863 0.2671 0.8714 1.0
H H15 2 0.1907 0.0453 0.9425 1.0
H H16 2 0.2062 0.7203 0.6622 1.0
H H17 2 0.2380 0.5830 0.8650 1.0
H H18 2 0.2545 0.4017 0.0846 1.0
H H19 2 0.2740 0.6870 0.3610 1.0
H H20 2 0.2973 0.0251 0.7071 1.0
H H21 2 0.3014 0.3999 0.7964 1.0
H H22 2 0.3052 0.8380 0.9739 1.0
H H23 2 0.3120 0.6060 0.9310 1.0
H H24 2 0.3430 0.4940 0.4680 1.0
H H25 2 0.3646 0.2591 0.4173 1.0
H H26 2 0.3950 0.5080 0.2040 1.0
H H27 2 0.4170 0.4820 0.3850 1.0
H H28 2 0.4669 0.2295 0.5802 1.0
H H29 2 0.4732 0.6789 0.2416 1.0
H H30 2 0.4767 0.3390 0.0367 1.0
H H31 2 0.4770 0.5520 0.7930 1.0
H H32 2 0.4857 0.1449 0.3142 1.0
C C33 2 0.0357 0.8521 0.6886 1.0
C C34 2 0.0628 0.7817 0.5393 1.0
C C35 2 0.0713 0.1334 0.5022 1.0
C C36 2 0.1168 0.7752 0.6343 1.0
C C37 2 0.1330 0.1184 0.6030 1.0
C C38 2 0.1462 0.0590 0.4422 1.0
C C39 2 0.2470 0.2273 0.1431 1.0
C C40 2 0.2605 0.0339 0.6410 1.0
C C41 2 0.2772 0.2355 0.8552 1.0
C C42 2 0.2810 0.0176 0.9240 1.0
C C43 2 0.2847 0.9702 0.4822 1.0
C C44 2 0.3050 0.3174 0.0961 1.0
C C45 2 0.3410 0.9572 0.5826 1.0
C C46 2 0.3445 0.1062 0.8765 1.0
C C47 2 0.3455 0.3142 0.8109 1.0
C C48 2 0.3491 0.8941 0.9427 1.0
C C49 2 0.4364 0.2801 0.0676 1.0
C C50 2 0.4456 0.0676 0.1316 1.0
C C51 2 0.4538 0.2008 0.4409 1.0
C C52 2 0.4746 0.8676 0.6194 1.0
C C53 2 0.4809 0.2661 0.7874 1.0
C C54 2 0.4818 0.0644 0.8490 1.0
C C55 2 0.4836 0.8180 0.4607 1.0
C C56 2 0.4880 0.8483 0.9151 1.0
S S57 2 0.1152 0.6891 0.0859 1.0
N N58 2 0.0916 0.0674 0.3473 1.0
N N59 2 0.3139 0.1059 0.1612 1.0
N N60 2 0.3565 0.9003 0.4225 1.0
N N61 2 0.4515 0.8559 0.1955 1.0
O O62 2 0.0051 0.4950 0.3388 1.0
O O63 2 0.0277 0.6410 0.0411 1.0
O O64 2 0.0576 0.9861 0.1421 1.0
O O65 2 0.0580 0.5557 0.8490 1.0
O O66 2 0.0709 0.8258 0.0345 1.0
O O67 2 0.0996 0.6642 0.2008 1.0
O O68 2 0.1956 0.4202 0.5193 1.0
O O69 2 0.2142 0.7529 0.3180 1.0
O O70 2 0.2611 0.6309 0.0697 1.0
O O71 2 0.2984 0.6079 0.8670 1.0
O O72 2 0.3939 0.5180 0.4302 1.0
O O73 2 0.4613 0.4635 0.2396 1.0
]
|
[0.24,0.313,0.406,0.337,0.253,0.35,0.211,0.241,0.271,0.361,0.265,0.313,0.443,0.246,0.49,0.506,0.567,0.471,0.349,0.485,1.0,0.563,0.448,0.442,0.422,0.418,0.394,0.38,0.365,0.354,0.336,0.323,0.32,0.297,0.295,0.293,0.289,0.288,0.281,0.276]
|
COD
|
2235758
|
C22H27Cl3O2
|
data_[H108C88Cl12O8]
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 [5.7871]
_cell_length_b [18.3112]
_cell_length_c [20.3988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H27C22Cl3O2]
_chemical_formula_sum '[H108 C88 Cl12 O8]'
_cell_volume [2161.1922]
_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 0.0144 0.7108 0.5947 1.0
H H1 4 0.0258 0.0744 0.5487 1.0
H H2 4 0.0362 0.0806 0.0474 1.0
H H3 4 0.0459 0.5356 0.6499 1.0
H H4 4 0.0576 0.1369 0.4090 1.0
H H5 4 0.0613 0.0522 0.2348 1.0
H H6 4 0.0779 0.0006 0.7202 1.0
H H7 4 0.0897 0.6766 0.1456 1.0
H H8 4 0.0968 0.0876 0.8051 1.0
H H9 4 0.1132 0.1640 0.1293 1.0
H H10 4 0.1142 0.1904 0.5842 1.0
H H11 4 0.1335 0.2494 0.4598 1.0
H H12 4 0.1728 0.5214 0.7588 1.0
H H13 4 0.2112 0.6693 0.0128 1.0
H H14 4 0.2181 0.2491 0.8873 1.0
H H15 4 0.2521 0.5457 0.3574 1.0
H H16 4 0.2672 0.6209 0.8520 1.0
H H17 4 0.2723 0.7046 0.4477 1.0
H H18 4 0.3381 0.7450 0.8499 1.0
H H19 4 0.3486 0.6229 0.5305 1.0
H H20 4 0.3535 0.5042 0.8869 1.0
H H21 4 0.3561 0.7119 0.0659 1.0
H H22 4 0.3906 0.5035 0.3043 1.0
H H23 4 0.4419 0.0938 0.8781 1.0
H H24 4 0.4437 0.6007 0.1190 1.0
H H25 4 0.4447 0.5213 0.5953 1.0
H H26 4 0.4664 0.1009 0.4533 1.0
C C27 4 0.0314 0.0020 0.2451 1.0
C C28 4 0.0447 0.6779 0.0995 1.0
C C29 4 0.0676 0.0368 0.8157 1.0
C C30 4 0.0850 0.2483 0.4145 1.0
C C31 4 0.1674 0.0834 0.5695 1.0
C C32 4 0.1743 0.1066 0.0476 1.0
C C33 4 0.2207 0.1530 0.5908 1.0
C C34 4 0.2214 0.1564 0.0969 1.0
C C35 4 0.2577 0.6697 0.0587 1.0
C C36 4 0.2872 0.0026 0.8407 1.0
C C37 4 0.3241 0.0270 0.5789 1.0
C C38 4 0.3318 0.0951 0.9981 1.0
C C39 4 0.3962 0.6018 0.0731 1.0
C C40 4 0.4096 0.0447 0.8934 1.0
C C41 4 0.4114 0.6116 0.8712 1.0
C C42 4 0.4140 0.6806 0.4490 1.0
C C43 4 0.4168 0.2442 0.2185 1.0
C C44 4 0.4276 0.1955 0.0991 1.0
C C45 4 0.4329 0.1682 0.6223 1.0
C C46 4 0.4589 0.6315 0.4989 1.0
C C47 4 0.4619 0.5413 0.8921 1.0
C C48 4 0.4927 0.2441 0.6476 1.0
Cl Cl49 4 0.1157 0.2414 0.7299 1.0
Cl Cl50 4 0.4347 0.6934 0.7281 1.0
Cl Cl51 4 0.4891 0.1549 0.2454 1.0
O O52 4 0.2523 0.5400 0.0579 1.0
O O53 4 0.2658 0.0477 0.9499 1.0
]
|
[0.291,0.425,0.17,0.359,0.34,0.228,0.278,0.222,0.522,0.248,0.34,0.236,0.355,0.42,0.26,0.256,0.466,0.348,0.477,0.291,1.0,0.506,0.424,0.4,0.296,0.268,0.266,0.261,0.259,0.256,0.232,0.227,0.203,0.19,0.189,0.168,0.164,0.163,0.162,0.145]
|
COD
|
1543505
|
C12H6Br2N4S
|
data_[H12C24S2Br4N8]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1617]
_cell_length_b [7.2787]
_cell_length_c [14.4257]
_cell_angle_alpha [77.0382]
_cell_angle_beta [78.7453]
_cell_angle_gamma [61.5479]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C12S(BrN2)2]
_chemical_formula_sum '[H12 C24 S2 Br4 N8]'
_cell_volume [640.8759]
_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 0.1448 0.7667 0.0215 1.0
H H1 2 0.1596 0.5471 0.4930 1.0
H H2 2 0.1887 0.2566 0.0185 1.0
H H3 2 0.3039 0.9890 0.2366 1.0
H H4 2 0.3317 0.6644 0.1556 1.0
H H5 2 0.4946 0.5736 0.5889 1.0
C C6 2 0.0424 0.8326 0.4054 1.0
C C7 2 0.1937 0.6327 0.4393 1.0
C C8 2 0.2746 0.8961 0.2882 1.0
C C9 2 0.2757 0.3696 0.8370 1.0
C C10 2 0.2823 0.7601 0.0154 1.0
C C11 2 0.3258 0.2520 0.0097 1.0
C C12 2 0.3420 0.3729 0.7359 1.0
C C13 2 0.3794 0.8090 0.9271 1.0
C C14 2 0.3922 0.7015 0.0941 1.0
C C15 2 0.3964 0.5635 0.3915 1.0
C C16 2 0.4074 0.3033 0.9169 1.0
C C17 2 0.4403 0.6967 0.3137 1.0
S S18 2 0.0387 0.4795 0.2436 1.0
Br Br19 2 0.2353 0.8864 0.8172 1.0
Br Br20 2 0.2382 0.0680 0.5321 1.0
N N21 2 0.0649 0.4469 0.8571 1.0
N N22 2 0.0756 0.9637 0.3328 1.0
N N23 2 0.1799 0.4540 0.6836 1.0
N N24 2 0.4294 0.1969 0.0869 1.0
]
|
[0.291,0.31,0.272,0.576,0.283,0.324,0.279,0.538,0.339,0.388,0.482,0.226,0.342,0.179,0.487,0.494,0.514,0.364,0.744,0.282,1.0,0.875,0.848,0.796,0.72,0.619,0.558,0.556,0.541,0.511,0.504,0.49,0.488,0.448,0.438,0.432,0.42,0.414,0.409,0.408]
|
COD
|
2016954
|
C22H23MnN3O7S2
|
data_[Mn2H46C44S4N6O14]
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
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 [5.3820]
_cell_length_b [19.3750]
_cell_length_c [11.6910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [MnH23C22S2N3O7]
_chemical_formula_sum '[Mn2 H46 C44 S4 N6 O14]'
_cell_volume [1210.5908]
_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
[
Mn Mn0 2 0.1353 0.0993 0.6336 1.0
H H1 2 0.0155 0.9458 0.1153 1.0
H H2 2 0.0601 0.3882 0.0589 1.0
H H3 2 0.0664 0.4002 0.6378 1.0
H H4 2 0.0946 0.4728 0.6968 1.0
H H5 2 0.1289 0.4890 0.3657 1.0
H H6 2 0.1354 0.6577 0.6008 1.0
H H7 2 0.1462 0.6576 0.1653 1.0
H H8 2 0.1496 0.6591 0.9687 1.0
H H9 2 0.1521 0.6566 0.7943 1.0
H H10 2 0.2899 0.3371 0.4072 1.0
H H11 2 0.3028 0.5435 0.3671 1.0
H H12 2 0.3267 0.4375 0.6521 1.0
H H13 2 0.3369 0.7966 0.7128 1.0
H H14 2 0.3579 0.2577 0.5757 1.0
H H15 2 0.3621 0.4054 0.2563 1.0
H H16 2 0.3718 0.7898 0.0584 1.0
H H17 2 0.4051 0.4059 0.4598 1.0
H H18 2 0.4243 0.2225 0.4627 1.0
H H19 2 0.4485 0.0456 0.8638 1.0
H H20 2 0.4492 0.0418 0.4338 1.0
H H21 2 0.4549 0.0367 0.2405 1.0
H H22 2 0.4572 0.0408 0.0586 1.0
H H23 2 0.4653 0.8429 0.2320 1.0
C C24 2 0.0162 0.6319 0.6336 1.0
C C25 2 0.0229 0.6333 0.1195 1.0
C C26 2 0.0269 0.6321 0.7500 1.0
C C27 2 0.0283 0.6339 0.0008 1.0
C C28 2 0.1080 0.4119 0.8944 1.0
C C29 2 0.1487 0.0965 0.0689 1.0
C C30 2 0.1520 0.0952 0.1966 1.0
C C31 2 0.1570 0.3781 0.0003 1.0
C C32 2 0.1760 0.4296 0.6868 1.0
C C33 2 0.2410 0.3951 0.8035 1.0
C C34 2 0.2836 0.9409 0.6873 1.0
C C35 2 0.3220 0.0678 0.8973 1.0
C C36 2 0.3236 0.0647 0.3871 1.0
C C37 2 0.3289 0.0647 0.0153 1.0
C C38 2 0.3295 0.0617 0.2701 1.0
C C39 2 0.3424 0.3313 0.0190 1.0
C C40 2 0.3630 0.6873 0.3943 1.0
C C41 2 0.4340 0.3516 0.8260 1.0
C C42 2 0.4417 0.3645 0.4182 1.0
C C43 2 0.4890 0.8855 0.6997 1.0
C C44 2 0.4920 0.3194 0.9299 1.0
C C45 2 0.4954 0.2423 0.5354 1.0
S S46 2 0.3199 0.8156 0.4935 1.0
S S47 2 0.3959 0.2849 0.1480 1.0
N N48 2 0.1485 0.1000 0.8291 1.0
N N49 2 0.1530 0.0976 0.4377 1.0
N N50 2 0.4084 0.8272 0.7645 1.0
O O51 2 0.0774 0.9253 0.7160 1.0
O O52 2 0.1304 0.6854 0.3880 1.0
O O53 2 0.1632 0.2831 0.1948 1.0
O O54 2 0.1744 0.5282 0.3952 1.0
O O55 2 0.3420 0.9988 0.6513 1.0
O O56 2 0.4807 0.7216 0.8772 1.0
O O57 2 0.4943 0.6443 0.3469 1.0
]
|
[0.342,0.236,0.266,0.521,0.228,0.228,0.924,0.363,0.132,0.589,0.363,0.218,0.132,0.2,0.545,0.266,0.617,0.413,0.212,0.266,1.0,0.316,0.299,0.233,0.232,0.226,0.192,0.171,0.166,0.166,0.165,0.158,0.157,0.154,0.152,0.146,0.145,0.144,0.135,0.131]
|
COD
|
2211764
|
C36H36N4O3S
|
data_[H72C72S2N8O6]
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 [11.4459]
_cell_length_b [12.0850]
_cell_length_c [13.6120]
_cell_angle_alpha [69.5680]
_cell_angle_beta [65.5860]
_cell_angle_gamma [71.0380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H36C36SN4O3]
_chemical_formula_sum '[H72 C72 S2 N8 O6]'
_cell_volume [1570.2195]
_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 0.0074 0.8914 0.4307 1.0
H H1 2 0.0088 0.5760 0.7381 1.0
H H2 2 0.0105 0.4549 0.1355 1.0
H H3 2 0.0130 0.9909 0.9044 1.0
H H4 2 0.0382 0.8064 0.2929 1.0
H H5 2 0.0415 0.3745 0.7948 1.0
H H6 2 0.0693 0.6572 0.0100 1.0
H H7 2 0.0740 0.3211 0.4771 1.0
H H8 2 0.0873 0.7442 0.0625 1.0
H H9 2 0.0945 0.5828 0.2222 1.0
H H10 2 0.0993 0.4372 0.5675 1.0
H H11 2 0.1250 0.1393 0.0078 1.0
H H12 2 0.1305 0.2483 0.3216 1.0
H H13 2 0.1536 0.4678 0.9735 1.0
H H14 2 0.1649 0.7846 0.6892 1.0
H H15 2 0.1784 0.0369 0.0972 1.0
H H16 2 0.1856 0.9287 0.4460 1.0
H H17 2 0.2024 0.0661 0.8248 1.0
H H18 2 0.2189 0.1622 0.0527 1.0
H H19 2 0.2441 0.7600 0.1650 1.0
H H20 2 0.2673 0.5390 0.4827 1.0
H H21 2 0.2860 0.3963 0.9047 1.0
H H22 2 0.2884 0.6020 0.8533 1.0
H H23 2 0.2919 0.7001 0.9669 1.0
H H24 2 0.2963 0.5820 0.0625 1.0
H H25 2 0.3211 0.1979 0.6555 1.0
H H26 2 0.3548 0.8552 0.6134 1.0
H H27 2 0.3865 0.1791 0.5335 1.0
H H28 2 0.3887 0.4075 0.2179 1.0
H H29 2 0.4018 0.5242 0.9003 1.0
H H30 2 0.4047 0.6705 0.4460 1.0
H H31 2 0.4134 0.5227 0.3092 1.0
H H32 2 0.4429 0.3553 0.6149 1.0
H H33 2 0.4743 0.9852 0.5889 1.0
H H34 2 0.4995 0.7587 0.1114 1.0
H H35 2 0.4995 0.6481 0.5107 1.0
C C36 2 0.0487 0.4543 0.1874 1.0
C C37 2 0.0488 0.5843 0.1754 1.0
C C38 2 0.0699 0.8808 0.8035 1.0
C C39 2 0.0814 0.9644 0.8450 1.0
C C40 2 0.0912 0.8728 0.3802 1.0
C C41 2 0.1099 0.8221 0.2973 1.0
C C42 2 0.1099 0.6608 0.0586 1.0
C C43 2 0.1422 0.3624 0.4422 1.0
C C44 2 0.1493 0.1225 0.0720 1.0
C C45 2 0.1575 0.4316 0.4966 1.0
C C46 2 0.1722 0.8411 0.7172 1.0
C C47 2 0.1796 0.3662 0.1684 1.0
C C48 2 0.1958 0.0087 0.7973 1.0
C C49 2 0.1974 0.8964 0.3888 1.0
C C50 2 0.2066 0.2848 0.2733 1.0
C C51 2 0.2268 0.3541 0.3371 1.0
C C52 2 0.2323 0.7943 0.2208 1.0
C C53 2 0.2469 0.4412 0.9615 1.0
C C54 2 0.2578 0.4917 0.4464 1.0
C C55 2 0.2586 0.6264 0.0041 1.0
C C56 2 0.2669 0.3592 0.0678 1.0
C C57 2 0.2860 0.8840 0.6714 1.0
C C58 2 0.3002 0.9694 0.7099 1.0
C C59 2 0.3072 0.5511 0.9203 1.0
C C60 2 0.3202 0.8715 0.3117 1.0
C C61 2 0.3292 0.4137 0.2883 1.0
C C62 2 0.3365 0.8187 0.2294 1.0
C C63 2 0.3443 0.4826 0.3429 1.0
C C64 2 0.3572 0.0931 0.3264 1.0
C C65 2 0.3980 0.1574 0.6050 1.0
C C66 2 0.4075 0.1939 0.1364 1.0
C C67 2 0.4219 0.0207 0.6527 1.0
C C68 2 0.4541 0.1804 0.7959 1.0
C C69 2 0.4542 0.8773 0.3037 1.0
C C70 2 0.4835 0.0045 0.2800 1.0
C C71 2 0.4864 0.6827 0.4400 1.0
S S72 2 0.4550 0.9246 0.8696 1.0
N N73 2 0.3216 0.1871 0.2448 1.0
N N74 2 0.3904 0.2743 0.0506 1.0
N N75 2 0.4697 0.7906 0.1668 1.0
N N76 2 0.4834 0.8119 0.4066 1.0
O O77 2 0.0391 0.1655 0.1581 1.0
O O78 2 0.2950 0.0830 0.4242 1.0
O O79 2 0.3350 0.1977 0.8316 1.0
]
|
[0.166,0.213,0.257,0.256,0.282,0.239,0.341,0.296,0.32,0.146,0.116,0.195,0.349,0.174,0.161,0.485,0.164,0.311,0.269,0.349,1.0,0.984,0.889,0.695,0.649,0.565,0.488,0.488,0.479,0.446,0.441,0.432,0.385,0.383,0.371,0.356,0.339,0.335,0.324,0.322]
|
COD
|
2212467
|
C18H22CuN4O8S2
|
data_[Cu1H22C18S2N4O8]
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 [P-1]
_cell_length_a [5.9738]
_cell_length_b [8.3196]
_cell_length_c [11.0372]
_cell_angle_alpha [79.2310]
_cell_angle_beta [78.9460]
_cell_angle_gamma [75.2580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH22C18S2(NO2)4]
_chemical_formula_sum '[Cu1 H22 C18 S2 N4 O8]'
_cell_volume [515.1079]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.0000 0.0000 0.5000 1.0
H H1 2 0.0084 0.0559 0.7093 1.0
H H2 2 0.0499 0.6693 0.3095 1.0
H H3 2 0.0621 0.8561 0.0855 1.0
H H4 2 0.0694 0.3404 0.5500 1.0
H H5 2 0.1750 0.7189 0.6039 1.0
H H6 2 0.2261 0.0834 0.6314 1.0
H H7 2 0.3328 0.5721 0.4492 1.0
H H8 2 0.3673 0.7992 0.5447 1.0
H H9 2 0.3747 0.7353 0.3584 1.0
H H10 2 0.3758 0.9359 0.9526 1.0
H H11 2 0.4840 0.5272 0.7851 1.0
C C12 2 0.0320 0.7158 0.3860 1.0
C C13 2 0.0761 0.6472 0.0127 1.0
C C14 2 0.1372 0.3933 0.9070 1.0
C C15 2 0.1443 0.7913 0.0241 1.0
C C16 2 0.2043 0.5475 0.9230 1.0
C C17 2 0.2673 0.6908 0.4261 1.0
C C18 2 0.3325 0.8388 0.9453 1.0
C C19 2 0.3968 0.5940 0.8443 1.0
C C20 2 0.4572 0.7403 0.8547 1.0
S S21 2 0.3057 0.1963 0.2506 1.0
N N22 2 0.0702 0.1022 0.6340 1.0
N N23 2 0.2309 0.7807 0.5340 1.0
O O24 2 0.1407 0.3498 0.2788 1.0
O O25 2 0.2160 0.0968 0.1853 1.0
O O26 2 0.2551 0.3030 0.8324 1.0
O O27 2 0.4030 0.0987 0.3602 1.0
]
|
[0.294,0.143,0.232,0.249,0.294,0.424,0.596,0.23,0.359,0.38,0.413,0.406,0.447,0.373,0.361,0.603,0.304,0.183,0.421,0.859,1.0,0.65,0.571,0.53,0.518,0.369,0.339,0.334,0.325,0.323,0.319,0.314,0.313,0.31,0.285,0.266,0.246,0.24,0.237,0.226]
|
COD
|
2212223
|
C17H16N4O4
|
data_[H32C34N8O8]
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 [7.5260]
_cell_length_b [8.0570]
_cell_length_c [13.9320]
_cell_angle_alpha [92.9440]
_cell_angle_beta [92.9300]
_cell_angle_gamma [115.6490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C17(NO)4]
_chemical_formula_sum '[H32 C34 N8 O8]'
_cell_volume [758.0172]
_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 0.0943 0.4916 0.6736 1.0
H H1 2 0.1351 0.7041 0.6867 1.0
H H2 2 0.1684 0.1202 0.2439 1.0
H H3 2 0.1684 0.8734 0.8477 1.0
H H4 2 0.1697 0.5442 0.0884 1.0
H H5 2 0.1763 0.6898 0.5055 1.0
H H6 2 0.1909 0.2525 0.4114 1.0
H H7 2 0.2006 0.6183 0.9833 1.0
H H8 2 0.2143 0.2399 0.1522 1.0
H H9 2 0.2411 0.7666 0.3504 1.0
H H10 2 0.3340 0.4105 0.7490 1.0
H H11 2 0.3424 0.1740 0.9151 1.0
H H12 2 0.3593 0.5619 0.0346 1.0
H H13 2 0.4191 0.7384 0.3060 1.0
H H14 2 0.4528 0.5181 0.8488 1.0
H H15 2 0.4530 0.9390 0.3489 1.0
C C16 2 0.1985 0.6191 0.6891 1.0
C C17 2 0.2679 0.6171 0.0452 1.0
C C18 2 0.2755 0.2023 0.2063 1.0
C C19 2 0.2895 0.9187 0.1219 1.0
C C20 2 0.3068 0.7054 0.5225 1.0
C C21 2 0.3088 0.9268 0.8552 1.0
C C22 2 0.3193 0.2617 0.4271 1.0
C C23 2 0.3497 0.6656 0.6146 1.0
C C24 2 0.3660 0.2155 0.5162 1.0
C C25 2 0.3817 0.8120 0.0899 1.0
C C26 2 0.3843 0.8062 0.3563 1.0
C C27 2 0.3862 0.0976 0.1664 1.0
C C28 2 0.4066 0.8228 0.8247 1.0
C C29 2 0.4126 0.1057 0.8961 1.0
C C30 2 0.4130 0.5346 0.7825 1.0
C C31 2 0.4453 0.7670 0.4540 1.0
C C32 2 0.4615 0.3215 0.3606 1.0
N N33 2 0.0688 0.8340 0.1102 0.9
N N34 2 0.2020 0.1444 0.5791 1.0
N N35 2 0.2911 0.6350 0.7870 1.0
N N36 2 0.4095 0.3672 0.2683 1.0
N N37 2 0.0990 0.8460 0.1090 0.1
O O38 2 0.0038 0.2738 0.8413 0.1
O O39 2 0.0110 0.1972 0.9712 0.9
O O40 2 0.0147 0.8876 0.0433 0.1
O O41 2 0.0191 0.1989 0.8167 0.9
O O42 2 0.0671 0.1903 0.5671 1.0
O O43 2 0.2037 0.0392 0.6394 1.0
]
|
[0.244,0.288,0.166,0.26,0.306,0.454,0.273,0.319,0.407,0.324,0.561,0.195,0.389,0.485,0.362,0.145,0.891,0.389,0.31,0.294,1.0,0.814,0.798,0.693,0.638,0.523,0.513,0.476,0.416,0.372,0.354,0.315,0.291,0.291,0.29,0.269,0.258,0.256,0.249,0.248]
|
COD
|
2021118
|
C18H20BNO6
|
data_[B2H40C36N2O12]
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
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 [9.0500]
_cell_length_b [10.0060]
_cell_length_c [11.0820]
_cell_angle_alpha [69.2070]
_cell_angle_beta [79.4970]
_cell_angle_gamma [82.2670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BH20C18NO6]
_chemical_formula_sum '[B2 H40 C36 N2 O12]'
_cell_volume [919.7769]
_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
[
B B0 2 0.1923 0.1376 0.4584 1.0
H H1 2 0.0537 0.5587 0.5768 1.0
H H2 2 0.0712 0.0526 0.9071 1.0
H H3 2 0.0743 0.1596 0.1322 0.33
H H4 2 0.0840 0.3380 0.9417 0.33
H H5 2 0.1033 0.4991 0.7158 1.0
H H6 2 0.1283 0.1209 0.1195 0.67
H H7 2 0.1840 0.4368 0.6072 1.0
H H8 2 0.1879 0.2960 0.9179 0.67
H H9 2 0.1945 0.5445 0.9202 0.33
H H10 2 0.2060 0.7171 0.6017 1.0
H H11 2 0.2243 0.7215 0.3959 1.0
H H12 2 0.2480 0.8905 0.0174 1.0
H H13 2 0.2714 0.5619 0.0949 0.33
H H14 2 0.3011 0.4971 0.8966 0.67
H H15 2 0.3275 0.5937 0.4177 1.0
H H16 2 0.3371 0.5950 0.6270 1.0
H H17 2 0.3572 0.5292 0.0807 0.67
H H18 2 0.3949 0.8586 0.2012 1.0
H H19 2 0.4058 0.8528 0.4087 1.0
H H20 2 0.4355 0.1466 0.7831 1.0
H H21 2 0.4382 0.7836 0.9033 1.0
H H22 2 0.4536 0.8401 0.6821 1.0
H H23 2 0.4827 0.2854 0.5676 1.0
H H24 2 0.4962 0.7142 0.2245 1.0
C C25 2 0.0303 0.1340 0.6604 1.0
C C26 2 0.1260 0.3450 0.0097 0.33
C C27 2 0.1270 0.2380 0.1220 0.33
C C28 2 0.1378 0.5218 0.6240 1.0
C C29 2 0.1473 0.0089 0.8619 1.0
C C30 2 0.1524 0.0422 0.7279 1.0
C C31 2 0.1699 0.2038 0.1127 0.67
C C32 2 0.1900 0.4670 0.9980 0.33
C C33 2 0.1967 0.2292 0.2242 1.0
C C34 2 0.2086 0.3083 0.9924 0.67
C C35 2 0.2440 0.4740 0.0990 0.33
C C36 2 0.2511 0.6330 0.5807 1.0
C C37 2 0.2527 0.9129 0.9279 1.0
C C38 2 0.2636 0.3513 0.2129 1.0
C C39 2 0.2680 0.9799 0.6600 1.0
C C40 2 0.2764 0.4297 0.9788 0.67
C C41 2 0.3074 0.4501 0.0891 0.67
C C42 2 0.3103 0.3658 0.3265 1.0
C C43 2 0.3667 0.8495 0.8591 1.0
C C44 2 0.3758 0.8825 0.7270 1.0
C C45 2 0.4322 0.7651 0.3886 1.0
C C46 2 0.4758 0.8010 0.2450 1.0
N N47 2 0.3021 0.6741 0.4379 1.0
O O48 2 0.0452 0.1631 0.5334 1.0
O O49 2 0.0825 0.8211 0.2824 1.0
O O50 2 0.1690 0.1236 0.3391 1.0
O O51 2 0.2769 0.0100 0.5303 1.0
O O52 2 0.2788 0.2634 0.4382 1.0
O O53 2 0.3799 0.4656 0.3209 1.0
]
|
[0.214,0.27,0.243,0.306,0.222,0.296,0.576,0.273,0.351,0.273,0.277,0.159,0.202,0.377,0.254,0.322,0.312,0.238,0.514,0.406,1.0,0.702,0.585,0.58,0.554,0.542,0.534,0.528,0.456,0.361,0.351,0.298,0.28,0.278,0.269,0.241,0.204,0.201,0.197,0.196]
|
COD
|
2233489
|
C19H15N3O
|
data_[H60C76N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8544]
_cell_length_b [7.6731]
_cell_length_c [17.4048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C19N3O]
_chemical_formula_sum '[H60 C76 N12 O4]'
_cell_volume [1573.8747]
_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 0.0008 0.6002 0.4587 1.0
H H1 4 0.0064 0.1323 0.2837 1.0
H H2 4 0.0337 0.1989 0.1192 1.0
H H3 4 0.0662 0.6492 0.6466 1.0
H H4 4 0.0861 0.7303 0.4263 1.0
H H5 4 0.0931 0.5634 0.0583 1.0
H H6 4 0.1609 0.0724 0.4547 1.0
H H7 4 0.1924 0.1396 0.2559 1.0
H H8 4 0.1937 0.5474 0.1792 1.0
H H9 4 0.2331 0.5955 0.3688 1.0
H H10 4 0.2907 0.6493 0.5166 1.0
H H11 4 0.3289 0.2213 0.4708 1.0
H H12 4 0.3982 0.7328 0.0352 1.0
H H13 4 0.4123 0.5677 0.5194 1.0
H H14 4 0.4286 0.2462 0.5918 1.0
C C15 4 0.0088 0.1432 0.8425 1.0
C C16 4 0.0279 0.6453 0.4126 1.0
C C17 4 0.0527 0.2254 0.3008 1.0
C C18 4 0.0758 0.0011 0.8688 1.0
C C19 4 0.1610 0.5016 0.0652 1.0
C C20 4 0.1629 0.2289 0.2838 1.0
C C21 4 0.1865 0.5026 0.3518 1.0
C C22 4 0.2016 0.0791 0.5034 1.0
C C23 4 0.2211 0.0089 0.6377 1.0
C C24 4 0.2288 0.1295 0.8100 1.0
C C25 4 0.3012 0.1689 0.5131 1.0
C C26 4 0.3214 0.1023 0.6493 1.0
C C27 4 0.3613 0.1829 0.5855 1.0
C C28 4 0.3657 0.6168 0.6256 1.0
C C29 4 0.3668 0.6535 0.5417 1.0
C C30 4 0.3893 0.1128 0.7249 1.0
C C31 4 0.4105 0.6047 0.8094 1.0
C C32 4 0.4751 0.6171 0.6756 1.0
C C33 4 0.4938 0.6118 0.7565 1.0
N N34 4 0.3441 0.6033 0.8530 1.0
N N35 4 0.3454 0.1197 0.7940 1.0
N N36 4 0.4276 0.1217 0.8554 1.0
O O37 4 0.2791 0.5876 0.6550 1.0
]
|
[0.182,0.262,0.282,0.114,0.344,0.279,0.283,0.455,0.198,0.251,0.337,0.361,0.228,0.39,0.407,0.326,0.348,0.171,0.128,0.153,1.0,0.342,0.305,0.247,0.246,0.224,0.218,0.192,0.186,0.176,0.159,0.149,0.146,0.135,0.127,0.114,0.114,0.112,0.103,0.103]
|
COD
|
2013704
|
Ca2Mg2NaO12V3
|
data_[Na7.9992Ca16.0008Mg16V24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4386]
_cell_length_b [12.4386]
_cell_length_c [12.4386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Na7.9992Ca16.0008Mg16V24O96]
_chemical_formula_sum '[Na7.9992 Ca16.0008 Mg16 V24 O96]'
_cell_volume [1924.4849]
_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
[
Ca Ca0 24 0.0000 0.2500 0.1250 0.6667
Na Na1 24 0.0000 0.2500 0.1250 0.3333
Mg Mg2 16 0.0000 0.0000 0.0000 1.0
V V3 24 0.0000 0.2500 0.3750 1.0
O O4 96 0.0384 0.0514 0.6552 1.0
]
|
[0.988,0.614,0.456,0.789,0.779,0.83,0.8,0.86,0.392,0.375,0.577,0.82,0.87,-100,-100,-100,-100,-100,-100,-100,1.0,0.9,0.829,0.453,0.415,0.321,0.245,0.239,0.188,0.164,0.138,0.112,0.052,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2019941
|
C13H10Cl2N2O5
|
data_[H40C52N8Cl8O20]
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 [3.8134]
_cell_length_b [16.1428]
_cell_length_c [23.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13N2Cl2O5]
_chemical_formula_sum '[H40 C52 N8 Cl8 O20]'
_cell_volume [1418.0788]
_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 0.0627 0.0160 0.8531 1.0
H H1 4 0.1709 0.6570 0.2491 1.0
H H2 4 0.1729 0.0056 0.0501 1.0
H H3 4 0.2380 0.0640 0.4673 1.0
H H4 4 0.3127 0.2349 0.5886 1.0
H H5 4 0.4155 0.7496 0.6668 1.0
H H6 4 0.4169 0.1114 0.8215 1.0
H H7 4 0.4231 0.1896 0.4166 1.0
H H8 4 0.4345 0.1356 0.8890 1.0
H H9 4 0.4995 0.0823 0.6799 1.0
C C10 4 0.0103 0.0456 0.1335 1.0
C C11 4 0.0208 0.6116 0.3271 1.0
C C12 4 0.0914 0.1917 0.1555 1.0
C C13 4 0.1460 0.0574 0.0796 1.0
C C14 4 0.2278 0.2038 0.1015 1.0
C C15 4 0.2520 0.1370 0.0638 1.0
C C16 4 0.2824 0.5339 0.2470 1.0
C C17 4 0.3330 0.0597 0.4237 1.0
C C18 4 0.3546 0.5168 0.8962 1.0
C C19 4 0.4149 0.5484 0.1884 1.0
C C20 4 0.4368 0.1295 0.3954 1.0
C C21 4 0.4392 0.6260 0.1597 1.0
C C22 4 0.4803 0.5225 0.8415 1.0
N N23 4 0.1497 0.6027 0.2732 1.0
N N24 4 0.3828 0.1516 0.0074 1.0
Cl Cl25 4 0.0615 0.2241 0.7012 1.0
Cl Cl26 4 0.2384 0.6057 0.9325 1.0
O O27 4 0.2830 0.0356 0.7704 1.0
O O28 4 0.3430 0.0946 0.9696 1.0
O O29 4 0.3496 0.6957 0.1857 1.0
O O30 4 0.4820 0.2234 0.9948 1.0
O O31 4 0.4905 0.6521 0.6496 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
|
2226808
|
C7H18Cl4N2Zn
|
data_[Zn4H72C28N8Cl16]
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 [8.5197]
_cell_length_b [9.7036]
_cell_length_c [17.0130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZnH18C7(NCl2)2]
_chemical_formula_sum '[Zn4 H72 C28 N8 Cl16]'
_cell_volume [1406.4947]
_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 0.0977 0.0015 0.8750 1.0
H H1 4 0.0010 0.9678 0.2529 1.0
H H2 4 0.0224 0.4357 0.0034 1.0
H H3 4 0.0230 0.9770 0.6532 1.0
H H4 4 0.0458 0.7209 0.1593 1.0
H H5 4 0.0540 0.0030 0.0967 1.0
H H6 4 0.0833 0.1777 0.5882 1.0
H H7 4 0.0840 0.7508 0.0708 1.0
H H8 4 0.0935 0.3958 0.3147 1.0
H H9 4 0.1019 0.5562 0.3045 1.0
H H10 4 0.1151 0.2000 0.1602 1.0
H H11 4 0.1209 0.7719 0.6212 1.0
H H12 4 0.1241 0.3721 0.9357 1.0
H H13 4 0.1305 0.5309 0.9523 1.0
H H14 4 0.2000 0.0940 0.5354 1.0
H H15 4 0.2011 0.6642 0.1219 1.0
H H16 4 0.2201 0.8401 0.5539 1.0
H H17 4 0.2283 0.1194 0.2166 1.0
H H18 4 0.2424 0.1405 0.6986 1.0
C C19 4 0.0354 0.4767 0.3003 1.0
C C20 4 0.0641 0.4510 0.9517 1.0
C C21 4 0.1282 0.7396 0.1223 1.0
C C22 4 0.1558 0.1006 0.5878 1.0
C C23 4 0.1780 0.8543 0.6063 1.0
C C24 4 0.1875 0.1231 0.1635 1.0
C C25 4 0.2131 0.8709 0.1459 1.0
N N26 4 0.0686 0.9734 0.6051 1.0
N N27 4 0.1024 0.9929 0.1457 1.0
Cl Cl28 4 0.0527 0.5396 0.5164 1.0
Cl Cl29 4 0.0733 0.5188 0.7266 1.0
Cl Cl30 4 0.2071 0.7925 0.8827 1.0
Cl Cl31 4 0.2083 0.8403 0.3673 1.0
]
|
[0.232,0.472,0.203,0.309,0.529,0.529,0.279,0.279,0.436,0.436,0.608,0.154,0.411,0.33,0.534,0.476,0.632,0.545,0.545,0.37,1.0,0.902,0.878,0.871,0.798,0.787,0.778,0.765,0.571,0.57,0.519,0.426,0.425,0.402,0.364,0.333,0.31,0.305,0.299,0.284]
|
COD
|
2210276
|
C18H12F3N3OS2
|
data_[H24C36S4N6O2F6.0]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5370]
_cell_length_b [10.5380]
_cell_length_c [11.3800]
_cell_angle_alpha [79.8600]
_cell_angle_beta [78.0300]
_cell_angle_gamma [84.7000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C18S2N3OF3]
_chemical_formula_sum '[H24 C36 S4 N6 O2 F6.0]'
_cell_volume [868.9260]
_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 0.0774 0.1863 0.8631 1.0
H H1 2 0.0779 0.0641 0.2510 1.0
H H2 2 0.1166 0.2896 0.4672 1.0
H H3 2 0.1563 0.5922 0.4864 1.0
H H4 2 0.1834 0.3271 0.9648 1.0
H H5 2 0.1976 0.9035 0.0580 1.0
H H6 2 0.2100 0.9288 0.6314 1.0
H H7 2 0.2718 0.8841 0.2776 1.0
H H8 2 0.2779 0.6991 0.7828 1.0
H H9 2 0.3064 0.1059 0.4903 1.0
H H10 2 0.3134 0.3667 0.6558 1.0
H H11 2 0.3988 0.2313 0.7064 1.0
C C12 2 0.0075 0.2076 0.9352 1.0
C C13 2 0.0295 0.4117 0.1730 1.0
C C14 2 0.0348 0.6737 0.8972 1.0
C C15 2 0.0389 0.9932 0.3088 1.0
C C16 2 0.0707 0.2927 0.9958 1.0
C C17 2 0.0760 0.2181 0.5236 1.0
C C18 2 0.0983 0.7776 0.4073 1.0
C C19 2 0.1331 0.0026 0.6217 1.0
C C20 2 0.1547 0.8848 0.3240 1.0
C C21 2 0.1572 0.8448 0.0186 1.0
C C22 2 0.1825 0.5388 0.2675 1.0
C C23 2 0.1902 0.1081 0.5379 1.0
C C24 2 0.2046 0.7236 0.8525 1.0
C C25 2 0.2238 0.6584 0.4269 1.0
C C26 2 0.2636 0.8100 0.9127 1.0
C C27 2 0.4265 0.3182 0.6659 1.0
C C28 2 0.4411 0.8705 0.8629 1.0
C C29 2 0.4763 0.6180 0.2594 1.0
S S30 2 0.2477 0.4668 0.1386 1.0
S S31 2 0.4269 0.6868 0.4805 1.0
N N32 2 0.0151 0.5233 0.3250 1.0
N N33 2 0.0724 0.5516 0.7301 1.0
N N34 2 0.2961 0.6050 0.3134 1.0
O O35 2 0.4571 0.4184 0.8359 1.0
F F36 2 0.4220 0.0008 0.8240 0.53
F F37 2 0.4540 0.1440 0.0550 0.53
F F38 2 0.4610 0.1814 0.2305 0.53
F F39 2 0.4200 0.9927 0.8580 0.47
F F40 2 0.4360 0.1659 0.0680 0.47
F F41 2 0.4830 0.1500 0.2483 0.47
]
|
[0.216,0.283,0.342,0.303,0.202,0.24,0.196,0.522,0.474,0.325,0.362,0.522,0.277,0.376,0.402,0.268,0.434,0.315,0.401,0.314,1.0,0.611,0.56,0.51,0.493,0.419,0.34,0.335,0.313,0.283,0.278,0.277,0.258,0.253,0.245,0.234,0.223,0.223,0.219,0.213]
|
COD
|
2221216
|
C52H42Ag2N18O11
|
data_[Ag2H42C52N18O11]
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
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 [9.8594]
_cell_length_b [10.7081]
_cell_length_c [12.8567]
_cell_angle_alpha [82.3910]
_cell_angle_beta [81.1550]
_cell_angle_gamma [77.6260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag2H42C52N18O11]
_chemical_formula_sum '[Ag2 H42 C52 N18 O11]'
_cell_volume [1303.0783]
_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
[
Ag Ag0 2 0.1544 0.8781 0.0480 1.0
H H1 2 0.0000 0.0725 0.6926 1.0
H H2 2 0.0449 0.6287 0.1019 1.0
H H3 2 0.0595 0.3821 0.6103 1.0
H H4 2 0.0722 0.7200 0.5646 1.0
H H5 2 0.1003 0.2141 0.3079 1.0
H H6 2 0.1664 0.2494 0.9455 1.0
H H7 2 0.1673 0.3846 0.4371 1.0
H H8 2 0.1847 0.2810 0.7444 1.0
H H9 2 0.1922 0.2007 0.1206 1.0
H H10 2 0.2018 0.0029 0.4656 1.0
H H11 2 0.2232 0.5561 0.9789 1.0
H H12 2 0.2918 0.6191 0.3943 1.0
H H13 2 0.3346 0.8610 0.8039 1.0
H H14 2 0.3840 0.9741 0.2294 1.0
H H15 2 0.3840 0.4858 0.8611 1.0
H H16 2 0.3862 0.5514 0.6002 1.0
H H17 2 0.3890 0.2711 0.3959 1.0
H H18 2 0.3932 0.0783 0.0411 0.5
H H19 2 0.3960 0.1457 0.8041 1.0
H H20 2 0.4163 0.8422 0.6377 1.0
H H21 2 0.4400 0.0207 0.9434 0.5
H H22 2 0.4418 0.6662 0.0960 1.0
C C23 2 0.0002 0.2928 0.1811 1.0
C C24 2 0.0158 0.2626 0.2891 1.0
C C25 2 0.0338 0.6481 0.0306 1.0
C C26 2 0.0619 0.0279 0.7388 1.0
C C27 2 0.0863 0.6988 0.6352 1.0
C C28 2 0.0937 0.2782 0.9972 1.0
C C29 2 0.1082 0.2499 0.1013 1.0
C C30 2 0.1290 0.6319 0.8481 1.0
C C31 2 0.1404 0.6048 0.9573 1.0
C C32 2 0.1517 0.3395 0.5950 1.0
C C33 2 0.2159 0.3386 0.4911 1.0
C C34 2 0.2163 0.6255 0.6608 1.0
C C35 2 0.2256 0.2771 0.6744 1.0
C C36 2 0.2382 0.5910 0.7651 1.0
C C37 2 0.2458 0.9117 0.7999 1.0
C C38 2 0.2996 0.6470 0.3224 1.0
C C39 2 0.3494 0.2714 0.4664 1.0
C C40 2 0.3628 0.2068 0.6521 1.0
C C41 2 0.3641 0.9350 0.3907 1.0
C C42 2 0.3675 0.8839 0.5824 1.0
C C43 2 0.3702 0.5102 0.7907 1.0
C C44 2 0.3822 0.6723 0.1594 1.0
C C45 2 0.4283 0.2019 0.5468 1.0
C C46 2 0.4303 0.9297 0.2851 1.0
C C47 2 0.4329 0.8725 0.4742 1.0
C C48 2 0.4378 0.1409 0.7344 1.0
N N49 2 0.0373 0.0221 0.8420 1.0
N N50 2 0.1554 0.9476 0.8806 1.0
N N51 2 0.1907 0.9594 0.7095 1.0
N N52 2 0.2034 0.7280 0.2764 1.0
N N53 2 0.2436 0.9503 0.6037 1.0
N N54 2 0.2573 0.7436 0.1712 1.0
N N55 2 0.4112 0.6092 0.2528 1.0
N N56 2 0.4391 0.2992 0.1177 1.0
N N57 2 0.4657 0.4732 0.7179 1.0
O O58 2 0.2327 0.0054 0.4026 1.0
O O59 2 0.3147 0.5935 0.5781 1.0
O O60 2 0.3956 0.0162 0.0055 0.5
O O61 2 0.4131 0.4014 0.0705 1.0
O O62 2 0.4443 0.2639 0.2050 1.0
O O63 2 0.4835 0.2079 0.0581 1.0
]
|
[0.314,0.283,0.23,0.159,0.125,0.278,0.649,0.261,0.421,0.198,0.455,0.468,0.199,0.41,0.311,0.602,0.499,0.307,0.341,0.268,1.0,0.262,0.246,0.171,0.134,0.132,0.126,0.121,0.12,0.119,0.115,0.114,0.114,0.112,0.109,0.092,0.091,0.087,0.084,0.083]
|
COD
|
1563969
|
C32H28Co2N6O12
|
data_[Co8H112C128N24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.3526]
_cell_length_b [7.2743]
_cell_length_c [20.6195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH14C16(NO2)3]
_chemical_formula_sum '[Co8 H112 C128 N24 O48]'
_cell_volume [3200.7065]
_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 0.2131 0.4335 0.3930 1.0
H H1 8 0.0087 0.1701 0.4746 1.0
H H2 8 0.0377 0.2685 0.9318 1.0
H H3 8 0.0546 0.1238 0.2144 1.0
H H4 8 0.0680 0.1589 0.1041 1.0
H H5 8 0.0709 0.2845 0.8267 1.0
H H6 8 0.0756 0.2076 0.3824 1.0
H H7 8 0.0997 0.4464 0.7352 1.0
H H8 8 0.1332 0.4305 0.6301 1.0
H H9 8 0.1366 0.0191 0.2809 1.0
H H10 8 0.1521 0.4815 0.5264 1.0
H H11 8 0.1715 0.2430 0.9186 1.0
H H12 8 0.2017 0.2300 0.8614 1.0
H H13 8 0.2335 0.1070 0.4336 1.0
H H14 8 0.2420 0.0970 0.3733 1.0
C C15 8 0.0100 0.3031 0.8982 1.0
C C16 8 0.0105 0.3633 0.7161 1.0
C C17 8 0.0295 0.3128 0.8350 1.0
C C18 8 0.0457 0.2378 0.4740 1.0
C C19 8 0.0511 0.3453 0.5896 1.0
C C20 8 0.0720 0.4092 0.7019 1.0
C C21 8 0.0829 0.2591 0.4233 1.0
C C22 8 0.0921 0.3999 0.6390 1.0
C C23 8 0.0928 0.0939 0.1967 1.0
C C24 8 0.1003 0.1131 0.1309 1.0
C C25 8 0.1247 0.4086 0.5016 1.0
C C26 8 0.1412 0.0312 0.2364 1.0
C C27 8 0.1570 0.0626 0.1058 1.0
C C28 8 0.1739 0.0746 0.0347 1.0
C C29 8 0.1969 0.0134 0.7084 1.0
C C30 8 0.2431 0.4257 0.2558 1.0
N N31 8 0.0723 0.3339 0.5240 1.0
N N32 8 0.1328 0.3673 0.4407 1.0
N N33 8 0.2033 0.0017 0.1448 1.0
O O34 8 0.1360 0.1483 0.9960 1.0
O O35 8 0.1810 0.2934 0.8837 1.0
O O36 8 0.1975 0.3939 0.2912 1.0
O O37 8 0.2270 0.0071 0.0213 1.0
O O38 8 0.2417 0.1568 0.4029 1.0
O O39 8 0.2426 0.4114 0.1956 1.0
]
|
[0.396,0.392,0.601,0.488,0.218,0.832,0.349,0.173,0.439,0.664,0.719,0.577,0.49,0.87,0.787,0.946,0.728,0.387,0.997,0.184,1.0,0.428,0.348,0.347,0.298,0.251,0.249,0.227,0.204,0.201,0.191,0.172,0.171,0.169,0.157,0.155,0.149,0.146,0.138,0.134]
|
COD
|
2221817
|
C13H13N3
|
data_[H52C52N12]
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_12_12_1]
_cell_length_a [5.7428]
_cell_length_b [10.8751]
_cell_length_c [17.6358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H13C13N3]
_chemical_formula_sum '[H52 C52 N12]'
_cell_volume [1101.4179]
_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 0.0076 0.2819 0.4194 1.0
H H1 4 0.0458 0.2999 0.6088 1.0
H H2 4 0.0752 0.0205 0.5732 1.0
H H3 4 0.0803 0.2688 0.1550 1.0
H H4 4 0.1051 0.8621 0.6583 1.0
H H5 4 0.1055 0.4665 0.3032 1.0
H H6 4 0.1218 0.5921 0.2002 1.0
H H7 4 0.1845 0.5788 0.5184 1.0
H H8 4 0.1989 0.3945 0.5642 1.0
H H9 4 0.2019 0.1787 0.7456 1.0
H H10 4 0.2088 0.7397 0.4335 1.0
H H11 4 0.2341 0.2665 0.3807 1.0
H H12 4 0.2413 0.0548 0.8496 1.0
C C13 4 0.0549 0.3849 0.5924 1.0
C C14 4 0.0646 0.4664 0.6616 1.0
C C15 4 0.0659 0.5907 0.4832 1.0
C C16 4 0.0815 0.6869 0.4321 1.0
C C17 4 0.0831 0.1234 0.7567 1.0
C C18 4 0.0907 0.2043 0.1205 1.0
C C19 4 0.1081 0.0490 0.8198 1.0
C C20 4 0.1239 0.0115 0.0171 1.0
C C21 4 0.1471 0.9107 0.9604 1.0
C C22 4 0.2038 0.9687 0.5714 1.0
C C23 4 0.2215 0.8737 0.6223 1.0
C C24 4 0.2345 0.4611 0.2715 1.0
C C25 4 0.2433 0.5378 0.2098 1.0
N N26 4 0.1002 0.6207 0.7890 1.0
N N27 4 0.1184 0.2345 0.4045 1.0
N N28 4 0.1584 0.1475 0.4594 1.0
]
|
[0.247,0.302,0.224,0.181,0.289,0.202,0.355,0.337,0.24,0.25,0.45,0.18,0.432,0.256,0.38,0.385,0.517,0.536,0.409,0.406,1.0,0.384,0.254,0.234,0.234,0.221,0.189,0.165,0.159,0.139,0.137,0.124,0.123,0.122,0.118,0.112,0.097,0.091,0.079,0.074]
|
COD
|
2226854
|
C14H20N2OS
|
data_[H160C112S8N16O8]
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 [14.8072]
_cell_length_b [13.5832]
_cell_length_c [19.5722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C14SN2O]
_chemical_formula_sum '[H160 C112 S8 N16 O8]'
_cell_volume [2973.6053]
_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 0.0012 0.7163 0.1395 1.0
H H1 4 0.0231 0.5720 0.6831 1.0
H H2 4 0.0254 0.0074 0.0781 1.0
H H3 4 0.0785 0.7260 0.4791 1.0
H H4 4 0.0946 0.0833 0.7830 1.0
H H5 4 0.1013 0.0542 0.5570 1.0
H H6 4 0.1033 0.5153 0.2429 1.0
H H7 4 0.1384 0.5552 0.0972 1.0
H H8 4 0.1425 0.5584 0.6472 1.0
H H9 4 0.1497 0.0587 0.1590 1.0
H H10 4 0.1511 0.2092 0.2154 1.0
H H11 4 0.1568 0.0764 0.9398 1.0
H H12 4 0.1571 0.5144 0.8382 1.0
H H13 4 0.1711 0.0395 0.4708 1.0
H H14 4 0.1742 0.2049 0.4833 1.0
H H15 4 0.1867 0.5992 0.3772 1.0
H H16 4 0.1901 0.5279 0.4891 1.0
H H17 4 0.1933 0.0373 0.6641 1.0
H H18 4 0.2021 0.5742 0.9980 1.0
H H19 4 0.2052 0.7197 0.2662 1.0
H H20 4 0.2120 0.5891 0.8105 1.0
H H21 4 0.2226 0.0388 0.8270 1.0
H H22 4 0.2398 0.0262 0.3187 1.0
H H23 4 0.2817 0.0251 0.9836 1.0
H H24 4 0.2817 0.7228 0.6063 1.0
H H25 4 0.3028 0.5005 0.0203 1.0
H H26 4 0.3241 0.5396 0.1480 1.0
H H27 4 0.3375 0.7297 0.4853 1.0
H H28 4 0.3390 0.1782 0.2864 1.0
H H29 4 0.3459 0.7478 0.2498 1.0
H H30 4 0.3735 0.2118 0.9953 1.0
H H31 4 0.3739 0.5321 0.7187 1.0
H H32 4 0.4121 0.0777 0.8111 1.0
H H33 4 0.4239 0.6828 0.4245 1.0
H H34 4 0.4351 0.5265 0.2867 1.0
H H35 4 0.4541 0.5393 0.6340 1.0
H H36 4 0.4563 0.7020 0.1299 1.0
H H37 4 0.4576 0.5727 0.8202 1.0
H H38 4 0.4886 0.0296 0.2990 1.0
H H39 4 0.4952 0.6574 0.7367 1.0
C C40 4 0.0124 0.1657 0.1988 1.0
C C41 4 0.0197 0.7438 0.0464 1.0
C C42 4 0.0580 0.7282 0.1325 1.0
C C43 4 0.0694 0.5093 0.7019 1.0
C C44 4 0.0994 0.0005 0.1411 1.0
C C45 4 0.1040 0.7375 0.5373 1.0
C C46 4 0.1080 0.2356 0.5393 1.0
C C47 4 0.1389 0.5384 0.3627 1.0
C C48 4 0.1399 0.0225 0.7982 1.0
C C49 4 0.1666 0.0127 0.6063 1.0
C C50 4 0.1793 0.7303 0.2077 1.0
C C51 4 0.1794 0.5229 0.8011 1.0
C C52 4 0.1970 0.0134 0.9517 1.0
C C53 4 0.2100 0.2056 0.3379 1.0
C C54 4 0.2248 0.7357 0.6130 1.0
C C55 4 0.2332 0.5069 0.0160 1.0
C C56 4 0.2630 0.7475 0.1982 1.0
C C57 4 0.2703 0.0158 0.6076 1.0
C C58 4 0.3120 0.1963 0.6147 1.0
C C59 4 0.3367 0.2291 0.3836 1.0
C C60 4 0.3874 0.2048 0.3458 1.0
C C61 4 0.4077 0.2291 0.9695 1.0
C C62 4 0.4206 0.7393 0.5190 1.0
C C63 4 0.4563 0.5368 0.7762 1.0
C C64 4 0.4650 0.0409 0.8066 1.0
C C65 4 0.4680 0.0910 0.7384 1.0
C C66 4 0.4718 0.7126 0.4826 1.0
C C67 4 0.4912 0.7199 0.1047 1.0
S S68 4 0.0811 0.7406 0.8336 1.0
S S69 4 0.3962 0.2023 0.1534 1.0
N N70 4 0.0145 0.5707 0.3171 1.0
N N71 4 0.1356 0.1882 0.2478 1.0
N N72 4 0.1892 0.2040 0.5331 1.0
N N73 4 0.3451 0.1069 0.6507 1.0
O O74 4 0.1372 0.2490 0.1134 1.0
O O75 4 0.1764 0.1967 0.3811 1.0
]
|
[0.269,0.214,0.134,0.197,0.286,0.297,0.515,0.173,0.505,0.332,0.405,0.198,0.32,0.267,0.349,0.464,0.332,0.47,0.922,0.295,1.0,0.288,0.259,0.199,0.167,0.137,0.13,0.123,0.118,0.116,0.111,0.102,0.091,0.084,0.083,0.078,0.075,0.074,0.072,0.071]
|
COD
|
2218281
|
C24H50Cl2N4O10
|
data_[H100C48N8Cl4O20]
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 [9.9770]
_cell_length_b [13.4750]
_cell_length_c [13.2940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C12N2ClO5]
_chemical_formula_sum '[H100 C48 N8 Cl4 O20]'
_cell_volume [1508.0721]
_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 0.0093 0.6274 0.7444 1.0
H H1 4 0.0140 0.6230 0.0570 1.0
H H2 4 0.0286 0.2386 0.7959 1.0
H H3 4 0.0538 0.0063 0.9207 1.0
H H4 4 0.0689 0.5512 0.3251 1.0
H H5 4 0.0805 0.7212 0.5065 1.0
H H6 4 0.1150 0.6130 0.0210 1.0
H H7 4 0.1206 0.1844 0.7463 1.0
H H8 4 0.1501 0.1470 0.9651 1.0
H H9 4 0.2292 0.0336 0.7652 1.0
H H10 4 0.2600 0.2026 0.1450 1.0
H H11 4 0.2688 0.6274 0.2936 1.0
H H12 4 0.2877 0.1866 0.6248 1.0
H H13 4 0.2990 0.2189 0.4475 1.0
H H14 4 0.3365 0.0286 0.0025 1.0
H H15 4 0.3440 0.0404 0.3849 1.0
H H16 4 0.3530 0.7154 0.7597 1.0
H H17 4 0.3682 0.7228 0.8831 1.0
H H18 4 0.3814 0.5340 0.1879 1.0
H H19 4 0.3834 0.6164 0.4318 1.0
H H20 4 0.4027 0.0600 0.8694 1.0
H H21 4 0.4068 0.2391 0.7462 1.0
H H22 4 0.4091 0.1979 0.9489 1.0
H H23 4 0.4144 0.6450 0.1722 1.0
H H24 4 0.4653 0.6425 0.8631 1.0
C C25 4 0.0732 0.1765 0.7924 1.0
C C26 4 0.1272 0.5301 0.4078 1.0
C C27 4 0.1806 0.6219 0.4858 1.0
C C28 4 0.1993 0.1433 0.9182 1.0
C C29 4 0.3117 0.0181 0.8468 1.0
C C30 4 0.3390 0.2482 0.6616 1.0
C C31 4 0.3391 0.2147 0.9761 1.0
C C32 4 0.3591 0.5906 0.3557 1.0
C C33 4 0.3937 0.0549 0.2765 1.0
C C34 4 0.4243 0.7089 0.8444 1.0
C C35 4 0.4379 0.2175 0.1120 1.0
C C36 4 0.4598 0.5866 0.2220 1.0
N N37 4 0.2530 0.0380 0.9264 1.0
N N38 4 0.4985 0.6093 0.3445 1.0
Cl Cl39 4 0.1628 0.0283 0.4344 1.0
O O40 4 0.0530 0.6704 0.4663 1.0
O O41 4 0.0904 0.6502 0.0514 1.0
O O42 4 0.2764 0.0243 0.1907 1.0
O O43 4 0.3137 0.6484 0.5555 1.0
O O44 4 0.4200 0.0629 0.3844 1.0
]
|
[0.242,0.439,0.382,0.362,0.384,0.285,0.53,0.241,0.204,0.315,0.454,0.268,0.31,0.578,0.323,0.532,0.455,0.552,0.316,0.175,1.0,0.554,0.539,0.474,0.44,0.436,0.357,0.341,0.326,0.317,0.307,0.25,0.238,0.232,0.231,0.23,0.228,0.22,0.219,0.219]
|
COD
|
2229789
|
C17H14N4S
|
data_[H56C68S4N16]
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 [8.6239]
_cell_length_b [20.5120]
_cell_length_c [8.5952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C17SN4]
_chemical_formula_sum '[H56 C68 S4 N16]'
_cell_volume [1409.9707]
_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 0.0296 0.5087 0.8144 1.0
H H1 4 0.0793 0.0629 0.6471 1.0
H H2 4 0.0940 0.6739 0.9760 1.0
H H3 4 0.1642 0.5667 0.0803 1.0
H H4 4 0.2080 0.2138 0.7091 1.0
H H5 4 0.2104 0.7220 0.8025 1.0
H H6 4 0.2735 0.5586 0.9710 1.0
H H7 4 0.2814 0.2393 0.4715 1.0
H H8 4 0.2879 0.6667 0.0710 1.0
H H9 4 0.3332 0.6631 0.8226 1.0
H H10 4 0.3438 0.1224 0.6699 1.0
H H11 4 0.3773 0.6200 0.3362 1.0
H H12 4 0.3857 0.0635 0.4483 1.0
H H13 4 0.4882 0.2125 0.1994 1.0
C C14 4 0.0023 0.5894 0.6675 1.0
C C15 4 0.0201 0.5553 0.8282 1.0
C C16 4 0.0944 0.6427 0.6629 1.0
C C17 4 0.1062 0.1146 0.1214 1.0
C C18 4 0.1145 0.0732 0.9967 1.0
C C19 4 0.1742 0.5793 0.9757 1.0
C C20 4 0.1936 0.6531 0.9725 1.0
C C21 4 0.2214 0.6750 0.8139 1.0
C C22 4 0.2370 0.0233 0.0523 1.0
C C23 4 0.2926 0.1952 0.8003 1.0
C C24 4 0.3157 0.0667 0.3359 1.0
C C25 4 0.3352 0.2232 0.9573 1.0
C C26 4 0.3734 0.1403 0.7766 1.0
C C27 4 0.4107 0.5541 0.6088 1.0
C C28 4 0.4593 0.1944 0.0931 1.0
C C29 4 0.4598 0.6391 0.4284 1.0
C C30 4 0.4994 0.1116 0.9128 1.0
S S31 4 0.0456 0.6737 0.4618 1.0
N N32 4 0.2022 0.1128 0.2886 1.0
N N33 4 0.2852 0.5252 0.4782 1.0
N N34 4 0.3331 0.0229 0.2218 1.0
N N35 4 0.4455 0.5270 0.7593 1.0
]
|
[0.366,0.472,0.891,0.315,0.21,0.48,0.294,0.156,0.359,0.592,0.315,0.625,0.567,0.778,0.281,0.949,0.426,0.785,0.526,0.534,1.0,0.945,0.31,0.219,0.151,0.149,0.148,0.133,0.13,0.113,0.111,0.099,0.093,0.081,0.077,0.076,0.072,0.071,0.07,0.068]
|
COD
|
2016567
|
C6H8N2O2S
|
data_[H64C48S8N16O16]
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 [8.6794]
_cell_length_b [17.8900]
_cell_length_c [9.7056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H8C6S(NO)2]
_chemical_formula_sum '[H64 C48 S8 N16 O16]'
_cell_volume [1507.0319]
_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 0.0099 0.1432 0.0471 1.0
H H1 8 0.0300 0.1123 0.4300 1.0
H H2 8 0.0400 0.5079 0.3320 1.0
H H3 8 0.0474 0.7314 0.9777 1.0
H H4 8 0.1470 0.1080 0.3170 1.0
H H5 8 0.1590 0.5030 0.2304 1.0
H H6 8 0.1794 0.6587 0.7378 1.0
H H7 8 0.2336 0.7148 0.2166 1.0
C C8 8 0.0300 0.2467 0.9660 1.0
C C9 8 0.0630 0.1721 0.9802 1.0
C C10 8 0.1078 0.2092 0.3708 1.0
C C11 8 0.1737 0.1387 0.8973 1.0
C C12 8 0.2150 0.2436 0.2848 1.0
C C13 8 0.2475 0.1814 0.7975 1.0
S S14 8 0.2284 0.0458 0.9220 1.0
N N15 8 0.0760 0.1340 0.3592 1.0
N N16 8 0.1376 0.5086 0.3175 1.0
O O17 8 0.1113 0.5400 0.8883 1.0
O O18 8 0.1800 0.0242 0.0583 1.0
]
|
[0.249,0.22,0.326,0.21,0.203,0.475,0.367,0.567,0.231,0.269,0.188,0.411,0.75,0.641,0.536,0.476,0.863,0.333,0.501,0.255,1.0,0.39,0.325,0.286,0.249,0.195,0.18,0.178,0.174,0.168,0.163,0.151,0.129,0.125,0.118,0.111,0.109,0.107,0.107,0.106]
|
COD
|
2232910
|
C10H7ClO3
|
data_[H28C40Cl4O12]
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 [9.9699]
_cell_length_b [11.8308]
_cell_length_c [8.1562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C10ClO3]
_chemical_formula_sum '[H28 C40 Cl4 O12]'
_cell_volume [929.7003]
_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 0.0901 0.5790 0.1281 1.0
H H1 4 0.1030 0.2300 0.3750 1.0
H H2 4 0.1076 0.6290 0.3119 1.0
H H3 4 0.3271 0.1019 0.1252 1.0
H H4 4 0.3274 0.0794 0.7022 1.0
H H5 4 0.4408 0.5719 0.3553 1.0
H H6 4 0.4435 0.1990 0.5617 1.0
C C7 4 0.0384 0.5843 0.6895 1.0
C C8 4 0.0596 0.5727 0.2315 1.0
C C9 4 0.0935 0.0869 0.3040 1.0
C C10 4 0.1517 0.5078 0.7601 1.0
C C11 4 0.2991 0.5304 0.7705 1.0
C C12 4 0.3711 0.6194 0.8651 1.0
C C13 4 0.3725 0.0413 0.1883 1.0
C C14 4 0.4206 0.0668 0.7082 1.0
C C15 4 0.4885 0.5233 0.3006 1.0
C C16 4 0.4897 0.1385 0.6245 1.0
Cl Cl17 4 0.2892 0.7068 0.9807 1.0
O O18 4 0.0405 0.6772 0.6243 1.0
O O19 4 0.0843 0.0391 0.8019 1.0
O O20 4 0.1587 0.1796 0.3710 1.0
]
|
[0.264,0.246,0.302,0.166,0.208,0.346,0.162,0.55,0.32,0.375,0.355,0.65,0.422,0.365,0.204,0.501,0.528,0.621,0.488,0.553,1.0,0.85,0.542,0.487,0.346,0.285,0.25,0.247,0.223,0.206,0.191,0.187,0.185,0.185,0.172,0.17,0.17,0.163,0.156,0.15]
|
COD
|
2219264
|
C29H24F2N2O2
|
data_[H48C58N4O4F4]
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 [8.3985]
_cell_length_b [12.0018]
_cell_length_c [12.5628]
_cell_angle_alpha [96.4640]
_cell_angle_beta [104.3480]
_cell_angle_gamma [104.1440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H24C29N2(OF)2]
_chemical_formula_sum '[H48 C58 N4 O4 F4]'
_cell_volume [1169.2288]
_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 0.0003 0.2004 0.2233 0.734
H H1 2 0.0017 0.8331 0.8139 0.266
H H2 2 0.0067 0.7575 0.0906 0.266
H H3 2 0.0235 0.1297 0.9554 0.266
H H4 2 0.0359 0.7398 0.0613 0.734
H H5 2 0.0378 0.1529 0.9205 0.734
H H6 2 0.0397 0.9205 0.9397 0.734
H H7 2 0.0426 0.7127 0.7925 0.266
H H8 2 0.0534 0.4799 0.2697 1.0
H H9 2 0.0671 0.7055 0.8385 0.734
H H10 2 0.0677 0.2079 0.5502 1.0
H H11 2 0.1405 0.7142 0.9619 0.266
H H12 2 0.1722 0.8147 0.6116 1.0
H H13 2 0.1857 0.8498 0.9647 0.266
H H14 2 0.1883 0.8623 0.9801 0.734
H H15 2 0.1887 0.9058 0.3143 1.0
H H16 2 0.2022 0.0338 0.1900 1.0
H H17 2 0.2036 0.5617 0.4534 1.0
H H18 2 0.2246 0.2944 0.7319 1.0
H H19 2 0.2339 0.3580 0.0288 1.0
H H20 2 0.2794 0.9757 0.5024 1.0
H H21 2 0.2894 0.6226 0.6344 1.0
H H22 2 0.3011 0.1432 0.0665 1.0
H H23 2 0.3340 0.5762 0.1343 1.0
H H24 2 0.3648 0.0637 0.9112 1.0
H H25 2 0.3744 0.1751 0.5727 1.0
H H26 2 0.4259 0.3850 0.5095 1.0
H H27 2 0.4655 0.5895 0.9926 1.0
H H28 2 0.4883 0.6319 0.8194 1.0
H H29 2 0.4951 0.0772 0.7691 1.0
C C30 2 0.0019 0.2405 0.1605 1.0
C C31 2 0.0256 0.2104 0.9764 1.0
C C32 2 0.0281 0.5417 0.3072 1.0
C C33 2 0.0442 0.2719 0.5854 1.0
C C34 2 0.0654 0.8472 0.9499 0.734
C C35 2 0.0836 0.6851 0.4718 1.0
C C36 2 0.0922 0.7786 0.9481 0.266
C C37 2 0.0995 0.4140 0.7441 1.0
C C38 2 0.1177 0.5915 0.4161 1.0
C C39 2 0.1373 0.3227 0.6940 1.0
C C40 2 0.1833 0.7421 0.5857 1.0
C C41 2 0.2007 0.2828 0.0526 1.0
C C42 2 0.2291 0.9860 0.3409 1.0
C C43 2 0.2356 0.0624 0.2665 1.0
C C44 2 0.2819 0.0282 0.4534 1.0
C C45 2 0.2881 0.6992 0.6553 1.0
C C46 2 0.2918 0.1812 0.3061 1.0
C C47 2 0.3222 0.2851 0.2486 1.0
C C48 2 0.3391 0.1468 0.4961 1.0
C C49 2 0.3414 0.2211 0.4204 1.0
C C50 2 0.3473 0.2263 0.0655 1.0
C C51 2 0.3922 0.3884 0.3500 1.0
C C52 2 0.3948 0.6484 0.1246 1.0
C C53 2 0.4026 0.7658 0.7640 1.0
C C54 2 0.4089 0.7489 0.1929 1.0
C C55 2 0.4251 0.1365 0.9026 1.0
C C56 2 0.4353 0.2355 0.9750 1.0
C C57 2 0.4579 0.2866 0.1830 1.0
C C58 2 0.4736 0.6571 0.0403 1.0
C C59 2 0.4971 0.8560 0.1823 1.0
N N60 2 0.1784 0.3027 0.1657 1.0
N N61 2 0.3950 0.3435 0.4435 1.0
O O62 2 0.3905 0.8573 0.8079 1.0
O O63 2 0.4411 0.4912 0.3453 1.0
F F64 2 0.1884 0.4624 0.8516 1.0
F F65 2 0.3310 0.7409 0.2753 1.0
]
|
[0.238,0.251,0.172,0.226,0.287,0.264,0.288,0.288,0.355,0.26,0.257,0.297,0.204,0.32,0.169,0.482,0.325,0.361,0.389,0.441,1.0,0.873,0.635,0.529,0.449,0.368,0.364,0.358,0.287,0.238,0.228,0.218,0.208,0.204,0.189,0.18,0.176,0.155,0.155,0.154]
|
COD
|
2216331
|
C9H20N2O4
|
data_[H80C36N8O16]
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 [Cmc2_1]
_cell_length_a [11.6721]
_cell_length_b [10.5156]
_cell_length_c [9.6565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H20C9(NO2)2]
_chemical_formula_sum '[H80 C36 N8 O16]'
_cell_volume [1185.2305]
_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 0.0881 0.1204 0.7793 1.0
H H1 8 0.1073 0.4648 0.7897 1.0
H H2 8 0.1270 0.1030 0.6215 1.0
H H3 8 0.1756 0.3562 0.8709 1.0
H H4 8 0.1875 0.4373 0.5604 1.0
H H5 8 0.2048 0.2992 0.4939 1.0
H H6 8 0.2192 0.1420 0.7366 1.0
H H7 8 0.2193 0.1579 0.1238 1.0
H H8 4 0.0000 0.2520 0.5240 1.0
H H9 4 0.0000 0.2529 0.9271 1.0
H H10 4 0.0000 0.3810 0.1060 1.0
H H11 4 0.0000 0.3910 0.5670 1.0
C C12 8 0.1069 0.3733 0.8139 1.0
C C13 8 0.1143 0.2939 0.6790 1.0
C C14 8 0.1395 0.1518 0.7066 1.0
C C15 8 0.2050 0.3480 0.5804 1.0
C C16 4 0.0000 0.3445 0.8994 1.0
N N17 4 0.0000 0.1891 0.2702 1.0
N N18 4 0.0000 0.3090 0.6021 1.0
O O19 4 0.0000 0.1257 0.3803 1.0
O O20 4 0.0000 0.1368 0.1545 1.0
O O21 4 0.0000 0.3084 0.2792 1.0
O O22 4 0.0000 0.4241 0.0227 1.0
]
|
[0.253,0.516,0.253,0.43,0.204,0.273,0.401,0.393,0.806,0.327,0.527,0.695,0.516,0.806,0.766,0.61,0.693,0.587,0.56,0.327,1.0,0.717,0.611,0.557,0.431,0.326,0.305,0.209,0.194,0.177,0.168,0.162,0.149,0.143,0.135,0.121,0.117,0.117,0.117,0.109]
|
COD
|
2232134
|
C30H23N5O3S
|
data_[H92C120S4N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3303]
_cell_length_b [21.8320]
_cell_length_c [9.2773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C30SN5O3]
_chemical_formula_sum '[H92 C120 S4 N20 O12]'
_cell_volume [2672.2547]
_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 0.0185 0.7469 0.6858 1.0
H H1 4 0.0828 0.0887 0.4794 1.0
H H2 4 0.0829 0.5691 0.5544 1.0
H H3 4 0.0912 0.1966 0.9963 1.0
H H4 4 0.1124 0.0210 0.9367 1.0
H H5 4 0.1464 0.7160 0.9518 1.0
H H6 4 0.1526 0.5843 0.7959 1.0
H H7 4 0.1974 0.1392 0.6568 1.0
H H8 4 0.2151 0.0974 0.0589 1.0
H H9 4 0.2217 0.7468 0.2576 1.0
H H10 4 0.2321 0.6442 0.1112 1.0
H H11 4 0.2505 0.5077 0.9227 1.0
H H12 4 0.2580 0.6155 0.4079 1.0
H H13 4 0.2598 0.5159 0.3190 1.0
H H14 4 0.2862 0.2304 0.7532 1.0
H H15 4 0.3831 0.7210 0.7239 1.0
H H16 4 0.3943 0.6114 0.0781 1.0
H H17 4 0.4091 0.6715 0.4534 1.0
H H18 4 0.4360 0.0265 0.1721 1.0
H H19 4 0.4379 0.5772 0.7154 1.0
H H20 4 0.4383 0.1265 0.0849 1.0
H H21 4 0.4677 0.1679 0.7033 1.0
H H22 4 0.4769 0.5462 0.8693 1.0
C C23 4 0.0256 0.2305 0.3841 1.0
C C24 4 0.0261 0.1675 0.3815 1.0
C C25 4 0.0867 0.1321 0.4819 1.0
C C26 4 0.0910 0.2401 0.9909 1.0
C C27 4 0.1237 0.5381 0.6051 1.0
C C28 4 0.1413 0.0152 0.0354 1.0
C C29 4 0.1537 0.1623 0.5872 1.0
C C30 4 0.1573 0.2257 0.5914 1.0
C C31 4 0.1646 0.5470 0.7484 1.0
C C32 4 0.2016 0.0609 0.1082 1.0
C C33 4 0.2119 0.7022 0.9379 1.0
C C34 4 0.2231 0.5017 0.8235 1.0
C C35 4 0.2345 0.2454 0.1994 1.0
C C36 4 0.2419 0.0527 0.2538 1.0
C C37 4 0.2569 0.7244 0.8231 1.0
C C38 4 0.2629 0.6599 0.0326 1.0
C C39 4 0.3076 0.0977 0.3384 1.0
C C40 4 0.3201 0.5975 0.3908 1.0
C C41 4 0.3213 0.5383 0.3385 1.0
C C42 4 0.3527 0.7052 0.8026 1.0
C C43 4 0.3593 0.6402 0.0126 1.0
C C44 4 0.3778 0.1863 0.4277 1.0
C C45 4 0.4046 0.6626 0.8973 1.0
C C46 4 0.4099 0.6306 0.4186 1.0
C C47 4 0.4117 0.0532 0.7613 1.0
C C48 4 0.4122 0.5113 0.3139 1.0
C C49 4 0.4936 0.1392 0.6331 1.0
C C50 4 0.4949 0.5759 0.7965 1.0
C C51 4 0.4984 0.0445 0.1566 1.0
C C52 4 0.4998 0.1040 0.1046 1.0
S S53 4 0.4078 0.2411 0.9672 1.0
N N54 4 0.0399 0.6354 0.2372 1.0
N N55 4 0.2316 0.1880 0.2201 1.0
N N56 4 0.3059 0.1606 0.3201 1.0
N N57 4 0.3768 0.0823 0.4464 1.0
N N58 4 0.4185 0.1367 0.4999 1.0
O O59 4 0.0516 0.5805 0.2252 1.0
O O60 4 0.0795 0.6666 0.3403 1.0
O O61 4 0.3388 0.0866 0.7672 1.0
]
|
[0.335,0.233,0.446,0.229,0.346,0.34,0.325,0.7,0.337,0.14,0.174,0.218,0.233,0.107,0.177,0.474,0.278,0.626,0.292,0.156,1.0,0.667,0.613,0.452,0.39,0.377,0.269,0.263,0.209,0.2,0.184,0.162,0.155,0.141,0.139,0.138,0.136,0.132,0.121,0.11]
|
COD
|
2203920
|
C13H10N4
|
data_[H40C52N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.7080]
_cell_length_b [5.5450]
_cell_length_c [15.0180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13N4]
_chemical_formula_sum '[H40 C52 N16]'
_cell_volume [1073.0966]
_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 0.0180 0.5160 0.9102 1.0
H H1 4 0.0750 0.6950 0.2530 1.0
H H2 4 0.1040 0.1830 0.8850 1.0
H H3 4 0.1180 0.6860 0.5180 1.0
H H4 4 0.1510 0.2120 0.6470 1.0
H H5 4 0.2490 0.6310 0.3410 1.0
H H6 4 0.2960 0.7450 0.0910 1.0
H H7 4 0.3340 0.2280 0.2360 1.0
H H8 4 0.4090 0.1100 0.9920 1.0
H H9 4 0.4950 0.6460 0.1750 1.0
C C10 4 0.0923 0.5078 0.9447 1.0
C C11 4 0.1315 0.6945 0.7481 1.0
C C12 4 0.1426 0.1965 0.4307 1.0
C C13 4 0.1494 0.6813 0.0052 1.0
C C14 4 0.1768 0.1494 0.1903 1.0
C C15 4 0.2326 0.7447 0.7999 1.0
C C16 4 0.2535 0.6485 0.0482 1.0
C C17 4 0.2799 0.1165 0.2405 1.0
C C18 4 0.2990 0.0616 0.5310 1.0
C C19 4 0.3110 0.5883 0.7975 1.0
C C20 4 0.4099 0.1091 0.5739 1.0
C C21 4 0.4199 0.6313 0.8532 1.0
C C22 4 0.4918 0.5065 0.1388 1.0
N N23 4 0.1005 0.0003 0.1922 1.0
N N24 4 0.2438 0.2338 0.4722 1.0
N N25 4 0.4460 0.6760 0.4101 1.0
N N26 4 0.4506 0.1917 0.0476 1.0
]
|
[0.46,0.483,0.305,0.547,0.254,0.119,0.214,0.439,0.333,0.826,0.791,0.978,0.18,0.214,0.28,0.364,0.379,0.47,0.153,0.571,1.0,0.512,0.279,0.184,0.182,0.153,0.112,0.101,0.074,0.069,0.066,0.066,0.061,0.06,0.058,0.052,0.052,0.046,0.046,0.046]
|
COD
|
2231052
|
C14H18N2O5
|
data_[H72C56N8O20]
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 [19.0120]
_cell_length_b [8.6620]
_cell_length_c [9.1600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C14N2O5]
_chemical_formula_sum '[H72 C56 N8 O20]'
_cell_volume [1504.6636]
_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 0.0062 0.0840 0.2650 1.0
H H1 4 0.0543 0.1256 0.8268 1.0
H H2 4 0.0916 0.6437 0.0150 1.0
H H3 4 0.0959 0.1913 0.4937 1.0
H H4 4 0.1576 0.2245 0.3933 1.0
H H5 4 0.1740 0.1558 0.5503 1.0
H H6 4 0.1854 0.6211 0.1601 1.0
H H7 4 0.1916 0.5742 0.6954 1.0
H H8 4 0.2996 0.1831 0.0739 1.0
H H9 4 0.3393 0.2015 0.9301 1.0
H H10 4 0.3475 0.5014 0.0804 1.0
H H11 4 0.3958 0.0649 0.1829 1.0
H H12 4 0.4013 0.0039 0.4576 1.0
H H13 4 0.4144 0.2313 0.1305 1.0
H H14 4 0.4183 0.6836 0.2086 1.0
H H15 4 0.4353 0.0869 0.0399 1.0
H H16 4 0.4621 0.5333 0.1855 1.0
H H17 4 0.4719 0.6781 0.0864 1.0
C C18 4 0.0266 0.5984 0.3142 1.0
C C19 4 0.0629 0.0286 0.8677 1.0
C C20 4 0.0838 0.7424 0.9773 1.0
C C21 4 0.1122 0.0094 0.9828 1.0
C C22 4 0.1235 0.6392 0.5386 1.0
C C23 4 0.1440 0.2247 0.4922 1.0
C C24 4 0.2036 0.7111 0.2033 1.0
C C25 4 0.2562 0.6935 0.3119 1.0
C C26 4 0.2747 0.5330 0.3476 1.0
C C27 4 0.2881 0.6696 0.8807 1.0
C C28 4 0.3349 0.1375 0.0158 1.0
C C29 4 0.3815 0.5613 0.0303 1.0
C C30 4 0.4004 0.1295 0.0990 1.0
C C31 4 0.4385 0.6193 0.1373 1.0
N N32 4 0.0347 0.7408 0.3671 1.0
N N33 4 0.1759 0.6573 0.6532 1.0
O O34 4 0.1508 0.1220 0.0511 1.0
O O35 4 0.2555 0.0765 0.7731 1.0
O O36 4 0.2644 0.5409 0.8621 1.0
O O37 4 0.3139 0.5163 0.4718 1.0
O O38 4 0.3481 0.6944 0.9616 1.0
]
|
[0.476,0.597,0.322,0.228,0.379,0.601,0.104,0.167,0.123,0.36,0.491,0.156,0.253,0.688,0.512,0.113,0.505,0.598,0.48,0.658,1.0,0.254,0.152,0.118,0.107,0.098,0.086,0.065,0.064,0.06,0.06,0.059,0.053,0.052,0.044,0.039,0.039,0.038,0.037,0.033]
|
COD
|
2201915
|
C22H44N2O12
|
data_[H176C88N8O48]
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 [26.5948]
_cell_length_b [7.9327]
_cell_length_c [12.8480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H22C11NO6]
_chemical_formula_sum '[H176 C88 N8 O48]'
_cell_volume [2641.7119]
_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 0.0151 0.2979 0.8640 1.0
H H1 8 0.0249 0.4440 0.1902 1.0
H H2 8 0.0329 0.1934 0.7032 1.0
H H3 8 0.0399 0.2170 0.3480 1.0
H H4 8 0.0525 0.3520 0.4350 1.0
H H5 8 0.0642 0.4420 0.6527 1.0
H H6 8 0.0671 0.4570 0.7744 1.0
H H7 8 0.0745 0.0209 0.5771 1.0
H H8 8 0.0766 0.1807 0.0750 1.0
H H9 8 0.0855 0.0745 0.9747 1.0
H H10 8 0.1115 0.3082 0.2200 1.0
H H11 8 0.1402 0.2320 0.8580 1.0
H H12 8 0.1532 0.1889 0.6032 1.0
H H13 8 0.1584 0.3106 0.3231 1.0
H H14 8 0.1670 0.4756 0.6962 1.0
H H15 8 0.1672 0.1079 0.4991 1.0
H H16 8 0.1993 0.0876 0.2520 1.0
H H17 8 0.2081 0.1012 0.6112 1.0
H H18 8 0.2105 0.4240 0.9503 1.0
H H19 8 0.2133 0.4255 0.5344 1.0
H H20 8 0.2158 0.4010 0.2228 1.0
H H21 8 0.2484 0.4104 0.0659 1.0
C C22 8 0.0122 0.2973 0.7026 1.0
C C23 8 0.0912 0.0769 0.0527 1.0
C C24 8 0.1207 0.4329 0.9978 1.0
C C25 8 0.1325 0.0136 0.7812 1.0
C C26 8 0.1490 0.2884 0.2453 1.0
C C27 8 0.1490 0.0713 0.1016 1.0
C C28 8 0.1615 0.1057 0.2237 1.0
C C29 8 0.1714 0.0966 0.5766 1.0
C C30 8 0.1717 0.3687 0.0697 1.0
C C31 8 0.1786 0.4075 0.1881 1.0
C C32 8 0.2149 0.4519 0.0261 1.0
N N33 8 0.0462 0.4481 0.7045 1.0
O O34 8 0.0266 0.2955 0.3714 1.0
O O35 8 0.0905 0.0190 0.3003 1.0
O O36 8 0.0937 0.4602 0.5338 1.0
O O37 8 0.1102 0.3828 0.9020 1.0
O O38 8 0.1572 0.1575 0.8087 1.0
O O39 8 0.1778 0.1911 0.0525 1.0
]
|
[0.462,0.867,0.908,0.508,0.834,0.813,0.533,0.34,0.659,0.546,0.157,0.569,0.604,0.468,0.763,0.462,0.196,0.665,0.44,0.34,1.0,0.87,0.782,0.619,0.612,0.601,0.555,0.5,0.477,0.434,0.422,0.406,0.398,0.387,0.386,0.383,0.362,0.354,0.353,0.34]
|
COD
|
2233410
|
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 [4.2613]
_cell_length_b [26.5565]
_cell_length_c [10.6659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7NO]
_chemical_formula_sum '[H48 C56 N8 O8]'
_cell_volume [1164.9198]
_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 0.0666 0.0699 0.4439 1.0
H H1 4 0.0811 0.2325 0.5657 1.0
H H2 4 0.1682 0.1360 0.9321 1.0
H H3 4 0.1709 0.6557 0.9504 1.0
H H4 4 0.2293 0.6165 0.4254 1.0
H H5 4 0.2868 0.5040 0.1092 1.0
H H6 4 0.3184 0.5309 0.6844 1.0
H H7 4 0.3258 0.1447 0.3832 1.0
H H8 4 0.3983 0.7182 0.2830 1.0
H H9 4 0.4290 0.2126 0.9471 1.0
H H10 4 0.4297 0.0485 0.0321 1.0
H H11 4 0.4402 0.7116 0.1420 1.0
C C12 4 0.0305 0.6378 0.7608 1.0
C C13 4 0.0393 0.6010 0.2346 1.0
C C14 4 0.0518 0.6672 0.8695 1.0
C C15 4 0.0613 0.5664 0.1408 1.0
C C16 4 0.1002 0.2132 0.6400 1.0
C C17 4 0.1503 0.1553 0.8577 1.0
C C18 4 0.1878 0.1435 0.2997 1.0
C C19 4 0.2088 0.5889 0.7762 1.0
C C20 4 0.2358 0.5939 0.3594 1.0
C C21 4 0.2735 0.5268 0.1737 1.0
C C22 4 0.2810 0.2310 0.7586 1.0
C C23 4 0.3056 0.2014 0.8666 1.0
C C24 4 0.4401 0.5530 0.3839 1.0
C C25 4 0.4444 0.2181 0.2683 1.0
N N26 4 0.2049 0.1783 0.2218 1.0
N N27 4 0.4616 0.5194 0.2934 1.0
O O28 4 0.1719 0.5633 0.6681 1.0
O O29 4 0.3738 0.5747 0.8803 1.0
]
|
[0.074,0.401,0.348,0.487,0.427,0.58,0.515,0.237,0.817,0.835,0.912,0.579,0.404,0.943,0.951,0.485,0.901,0.499,0.723,0.679,1.0,0.569,0.514,0.404,0.246,0.193,0.185,0.146,0.134,0.133,0.107,0.107,0.106,0.09,0.079,0.076,0.075,0.072,0.069,0.062]
|
COD
|
2216722
|
C14H18N2O4
|
data_[H72C56N8O16]
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 [7.2781]
_cell_length_b [9.5338]
_cell_length_c [20.4017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C7NO2]
_chemical_formula_sum '[H72 C56 N8 O16]'
_cell_volume [1415.6321]
_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 0.0012 0.4297 0.0716 1.0
H H1 4 0.0192 0.0951 0.4398 1.0
H H2 4 0.0206 0.3900 0.6726 1.0
H H3 4 0.0233 0.3629 0.4305 1.0
H H4 4 0.0680 0.9050 0.2872 1.0
H H5 4 0.0872 0.0524 0.6163 1.0
H H6 4 0.0990 0.0276 0.6938 1.0
H H7 4 0.1160 0.4876 0.3897 1.0
H H8 4 0.1553 0.9887 0.4761 1.0
H H9 4 0.1615 0.3860 0.2809 1.0
H H10 4 0.1772 0.3984 0.7896 1.0
H H11 4 0.1885 0.7606 0.5758 1.0
H H12 4 0.1997 0.2373 0.3146 1.0
H H13 4 0.2030 0.3007 0.6593 1.0
H H14 4 0.2112 0.4684 0.6590 1.0
H H15 4 0.2118 0.7272 0.7447 1.0
H H16 4 0.2284 0.4120 0.4471 1.0
H H17 4 0.2432 0.0323 0.1468 1.0
C C18 4 0.0144 0.2264 0.2395 1.0
C C19 4 0.0192 0.8511 0.6433 1.0
C C20 4 0.0234 0.1262 0.9073 1.0
C C21 4 0.0333 0.5473 0.4811 1.0
C C22 4 0.0785 0.7478 0.6001 1.0
C C23 4 0.0862 0.0064 0.4358 1.0
C C24 4 0.0950 0.3871 0.5755 1.0
C C25 4 0.1066 0.4435 0.4330 1.0
C C26 4 0.1248 0.9866 0.6507 1.0
C C27 4 0.1360 0.3865 0.6479 1.0
C C28 4 0.1392 0.3292 0.8203 1.0
C C29 4 0.1803 0.2857 0.2728 1.0
C C30 4 0.1869 0.1068 0.8733 1.0
C C31 4 0.2441 0.2076 0.8277 1.0
N N32 4 0.0382 0.5168 0.5488 1.0
N N33 4 0.0958 0.8211 0.2912 1.0
O O34 4 0.0165 0.5995 0.2608 1.0
O O35 4 0.0303 0.1588 0.0362 1.0
O O36 4 0.1126 0.2833 0.5426 1.0
O O37 4 0.2118 0.0145 0.3811 1.0
]
|
[0.278,0.276,0.198,0.272,0.315,0.228,0.339,0.177,0.335,0.464,0.493,0.178,0.291,0.224,0.491,0.288,0.568,0.401,0.141,0.581,1.0,0.973,0.807,0.72,0.651,0.396,0.395,0.374,0.348,0.314,0.31,0.306,0.286,0.285,0.28,0.271,0.247,0.224,0.224,0.208]
|
COD
|
2103553
|
C14H19ClO8
|
data_[H76C56Cl4O32]
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 [8.1170]
_cell_length_b [8.5598]
_cell_length_c [24.0136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C14ClO8]
_chemical_formula_sum '[H76 C56 Cl4 O32]'
_cell_volume [1635.7936]
_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 0.0354 0.2150 0.2314 1.0
H H1 4 0.1133 0.6850 0.7633 1.0
H H2 4 0.1157 0.7340 0.0337 1.0
H H3 4 0.1177 0.6520 0.3797 1.0
H H4 4 0.1345 0.6420 0.2545 1.0
H H5 4 0.1514 0.5440 0.0324 1.0
H H6 4 0.1660 0.0960 0.0700 1.0
H H7 4 0.2181 0.6050 0.4341 1.0
H H8 4 0.2847 0.6640 0.0717 1.0
H H9 4 0.3000 0.5830 0.8860 1.0
H H10 4 0.3069 0.6070 0.3729 1.0
H H11 4 0.3281 0.2320 0.0761 1.0
H H12 4 0.3548 0.0460 0.0658 1.0
H H13 4 0.3783 0.1960 0.8893 1.0
H H14 4 0.3860 0.1170 0.2440 1.0
H H15 4 0.3900 0.5050 0.9400 1.0
H H16 4 0.4380 0.0310 0.3790 1.0
H H17 4 0.4560 0.5230 0.7480 1.0
H H18 4 0.4640 0.0690 0.1930 1.0
C C19 4 0.0319 0.2438 0.8126 1.0
C C20 4 0.0485 0.7332 0.2485 1.0
C C21 4 0.0794 0.6269 0.1050 1.0
C C22 4 0.0839 0.7260 0.6422 1.0
C C23 4 0.1577 0.0793 0.8797 1.0
C C24 4 0.1714 0.6415 0.0563 1.0
C C25 4 0.2112 0.5871 0.3932 1.0
C C26 4 0.2138 0.1299 0.3876 1.0
C C27 4 0.2604 0.6673 0.6691 1.0
C C28 4 0.2792 0.1344 0.0578 1.0
C C29 4 0.2841 0.2053 0.9058 1.0
C C30 4 0.3463 0.1935 0.9689 1.0
C C31 4 0.3463 0.0042 0.3986 1.0
C C32 4 0.4075 0.0451 0.2193 1.0
Cl Cl33 4 0.1733 0.0369 0.6506 1.0
O O34 4 0.0031 0.6060 0.6053 1.0
O O35 4 0.0865 0.0883 0.4191 1.0
O O36 4 0.1244 0.1028 0.8198 1.0
O O37 4 0.1447 0.1290 0.3288 1.0
O O38 4 0.2284 0.1516 0.9969 1.0
O O39 4 0.2517 0.5231 0.6881 1.0
O O40 4 0.3873 0.7394 0.6725 1.0
O O41 4 0.4888 0.2183 0.9917 1.0
]
|
[0.187,0.142,0.411,0.167,0.123,0.271,0.177,0.302,0.27,0.513,0.318,0.555,0.286,0.526,0.386,0.336,0.302,0.45,0.239,0.248,1.0,0.954,0.721,0.72,0.691,0.687,0.644,0.578,0.478,0.472,0.461,0.452,0.448,0.443,0.435,0.418,0.413,0.409,0.409,0.408]
|
COD
|
2233781
|
C23H27NO7S
|
data_[H108C92S4N4O28]
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 [11.2458]
_cell_length_b [13.5995]
_cell_length_c [15.3604]
_cell_angle_alpha [73.3450]
_cell_angle_beta [84.6230]
_cell_angle_gamma [82.8420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H27C23SNO7]
_chemical_formula_sum '[H108 C92 S4 N4 O28]'
_cell_volume [2228.9238]
_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 0.0114 0.9013 0.3638 1.0
H H1 2 0.0311 0.3586 0.6255 1.0
H H2 2 0.0518 0.6772 0.2276 1.0
H H3 2 0.0535 0.7974 0.8506 1.0
H H4 2 0.0555 0.5641 0.7175 1.0
H H5 2 0.0555 0.1282 0.4896 1.0
H H6 2 0.0570 0.1376 0.7562 1.0
H H7 2 0.0760 0.0636 0.8541 1.0
H H8 2 0.0819 0.0181 0.7707 1.0
H H9 2 0.0944 0.3715 0.4905 1.0
H H10 2 0.1221 0.8305 0.7008 1.0
H H11 2 0.1243 0.7876 0.0812 1.0
H H12 2 0.1300 0.4577 0.8518 1.0
H H13 2 0.1313 0.5805 0.5762 1.0
H H14 2 0.1351 0.4894 0.9417 1.0
H H15 2 0.1353 0.5737 0.8474 1.0
H H16 2 0.1512 0.2154 0.1101 1.0
H H17 2 0.1737 0.8618 0.5659 1.0
H H18 2 0.1809 0.6506 0.0214 1.0
H H19 2 0.1909 0.9467 0.0111 1.0
H H20 2 0.2162 0.1958 0.8449 1.0
H H21 2 0.2286 0.2022 0.4276 1.0
H H22 2 0.2343 0.1748 0.6201 1.0
H H23 2 0.2446 0.0832 0.4385 1.0
H H24 2 0.2574 0.6934 0.1999 1.0
H H25 2 0.2587 0.1263 0.9963 1.0
H H26 2 0.2688 0.0567 0.6459 1.0
H H27 2 0.2795 0.1901 0.2246 1.0
H H28 2 0.2981 0.6741 0.5254 1.0
H H29 2 0.3023 0.6728 0.8877 1.0
H H30 2 0.3081 0.9709 0.8759 1.0
H H31 2 0.3246 0.5568 0.5304 1.0
H H32 2 0.3256 0.1562 0.3659 1.0
H H33 2 0.3520 0.5149 0.7558 1.0
H H34 2 0.3610 0.4201 0.2451 1.0
H H35 2 0.3726 0.6696 0.3205 1.0
H H36 2 0.3787 0.6452 0.7443 1.0
H H37 2 0.4017 0.4661 0.0106 1.0
H H38 2 0.4046 0.6371 0.4650 1.0
H H39 2 0.4107 0.5042 0.0967 1.0
H H40 2 0.4123 0.1821 0.0543 1.0
H H41 2 0.4172 0.3858 0.1062 1.0
H H42 2 0.4222 0.9237 0.3105 1.0
H H43 2 0.4335 0.4521 0.3716 1.0
H H44 2 0.4399 0.3348 0.3764 1.0
H H45 2 0.4404 0.3683 0.4659 1.0
H H46 2 0.4546 0.9629 0.0782 1.0
H H47 2 0.4656 0.0033 0.1627 1.0
H H48 2 0.4719 0.6979 0.0403 1.0
H H49 2 0.4734 0.8844 0.1742 1.0
H H50 2 0.4818 0.1344 0.4730 1.0
H H51 2 0.4865 0.1698 0.5610 1.0
H H52 2 0.4872 0.3725 0.8088 1.0
H H53 2 0.4972 0.0519 0.5674 1.0
C C54 2 0.0001 0.1937 0.1943 1.0
C C55 2 0.0017 0.8627 0.5528 1.0
C C56 2 0.0278 0.4331 0.2751 1.0
C C57 2 0.0373 0.1587 0.3530 1.0
C C58 2 0.0405 0.8266 0.7160 1.0
C C59 2 0.0418 0.3905 0.4439 1.0
C C60 2 0.0434 0.0711 0.7967 1.0
C C61 2 0.0510 0.6465 0.3637 1.0
C C62 2 0.0768 0.6037 0.5309 1.0
C C63 2 0.0817 0.4511 0.1890 1.0
C C64 2 0.0937 0.9053 0.3534 1.0
C C65 2 0.0947 0.4104 0.3527 1.0
C C66 2 0.1002 0.6685 0.2757 1.0
C C67 2 0.1048 0.5103 0.8820 1.0
C C68 2 0.1184 0.8705 0.5223 1.0
C C69 2 0.1220 0.2008 0.1707 1.0
C C70 2 0.1224 0.6316 0.4372 1.0
C C71 2 0.1436 0.9250 0.2662 1.0
C C72 2 0.1652 0.8910 0.4282 1.0
C C73 2 0.1733 0.7968 0.0279 1.0
C C74 2 0.1978 0.1857 0.2393 1.0
C C75 2 0.2066 0.7149 0.9919 1.0
C C76 2 0.2087 0.4438 0.1779 1.0
C C77 2 0.2120 0.8922 0.9856 1.0
C C78 2 0.2210 0.4087 0.3390 1.0
C C79 2 0.2229 0.6777 0.2590 1.0
C C80 2 0.2469 0.1503 0.3959 1.0
C C81 2 0.2683 0.9328 0.2497 1.0
C C82 2 0.2777 0.4236 0.2528 1.0
C C83 2 0.2785 0.7282 0.9115 1.0
C C84 2 0.2786 0.2177 0.8679 1.0
C C85 2 0.2823 0.9065 0.9048 1.0
C C86 2 0.2896 0.8972 0.4098 1.0
C C87 2 0.2907 0.6633 0.3310 1.0
C C88 2 0.3041 0.1764 0.9585 1.0
C C89 2 0.3144 0.8252 0.8670 1.0
C C90 2 0.3247 0.6258 0.4910 1.0
C C91 2 0.3401 0.9187 0.3215 1.0
C C92 2 0.3468 0.2919 0.8118 1.0
C C93 2 0.3813 0.4530 0.0747 1.0
C C94 2 0.3966 0.2090 0.9932 1.0
C C95 2 0.4093 0.3863 0.4067 1.0
C C96 2 0.4361 0.9508 0.1425 1.0
C C97 2 0.4407 0.3233 0.8464 1.0
C C98 2 0.4648 0.2812 0.9368 1.0
C C99 2 0.4829 0.8815 0.4694 1.0
S S100 2 0.3148 0.3477 0.6956 1.0
S S101 2 0.4001 0.8443 0.7610 1.0
N N102 2 0.1575 0.1646 0.3275 1.0
N N103 2 0.2427 0.6401 0.4172 1.0
O O104 2 0.3449 0.7886 0.7097 0.948
O O105 2 0.3881 0.9553 0.7196 0.948
O O106 2 0.4782 0.1975 0.2170 0.948
O O107 2 0.0244 0.4748 0.1102 1.0
O O108 2 0.0829 0.9378 0.1896 1.0
O O109 2 0.2243 0.1119 0.6084 1.0
O O110 2 0.2257 0.2881 0.6770 1.0
O O111 2 0.2536 0.4571 0.0908 1.0
O O112 2 0.2669 0.4534 0.6891 1.0
O O113 2 0.2811 0.3919 0.4158 1.0
O O114 2 0.3086 0.9537 0.1608 1.0
O O115 2 0.3350 0.9010 0.6870 0.052
O O116 2 0.3549 0.8827 0.4838 1.0
O O117 2 0.3957 0.5709 0.7746 1.0
O O118 2 0.4281 0.3394 0.6440 1.0
O O119 2 0.4420 0.7380 0.7550 0.052
O O120 2 0.4880 0.1130 0.2210 0.052
]
|
[0.294,0.605,0.277,0.185,0.306,0.193,0.168,0.247,0.249,0.327,0.368,0.471,0.182,0.614,0.447,0.464,0.285,0.303,0.245,0.31,1.0,0.159,0.14,0.135,0.117,0.113,0.108,0.107,0.101,0.092,0.092,0.082,0.082,0.079,0.078,0.077,0.075,0.07,0.066,0.065]
|
COD
|
2216862
|
C14H16O2P2
|
data_[P8H64C56O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.2700]
_cell_length_b [5.1994]
_cell_length_c [26.2410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [PH8C7O]
_chemical_formula_sum '[P8 H64 C56 O8]'
_cell_volume [1401.2127]
_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 4 0.0340 0.4170 0.9471 1.0
P P1 4 0.2437 0.9074 0.0533 1.0
H H2 4 0.0036 0.5787 0.7288 1.0
H H3 4 0.0113 0.0676 0.2915 1.0
H H4 4 0.0267 0.0746 0.6102 1.0
H H5 4 0.0550 0.5371 0.5285 1.0
H H6 4 0.0595 0.9936 0.5123 1.0
H H7 4 0.0721 0.6551 0.9442 1.0
H H8 4 0.0772 0.0688 0.1842 1.0
H H9 4 0.0874 0.0496 0.8689 1.0
H H10 4 0.1655 0.4962 0.4862 1.0
H H11 4 0.1725 0.9504 0.4711 1.0
H H12 4 0.1905 0.3993 0.3888 1.0
H H13 4 0.1955 0.5233 0.1288 1.0
H H14 4 0.1960 0.8533 0.2632 1.0
H H15 4 0.1966 0.3751 0.7019 1.0
H H16 4 0.2098 0.1473 0.0577 1.0
H H17 4 0.2110 0.5269 0.8122 1.0
C C18 4 0.0007 0.1532 0.1726 1.0
C C19 4 0.0110 0.1358 0.8577 1.0
C C20 4 0.0436 0.6674 0.3873 1.0
C C21 4 0.0475 0.9330 0.3115 1.0
C C22 4 0.0479 0.6389 0.6994 1.0
C C23 4 0.0615 0.9333 0.6287 1.0
C C24 4 0.0901 0.6040 0.4960 1.0
C C25 4 0.1354 0.8850 0.5034 1.0
C C26 4 0.1548 0.5370 0.3696 1.0
C C27 4 0.1574 0.8063 0.2948 1.0
C C28 4 0.1626 0.5166 0.6833 1.0
C C29 4 0.1761 0.8111 0.6117 1.0
C C30 4 0.2122 0.6107 0.3237 1.0
C C31 4 0.2263 0.6045 0.6396 1.0
O O32 4 0.1235 0.7525 0.0450 1.0
O O33 4 0.1514 0.2528 0.9564 1.0
]
|
[0.178,0.178,0.52,0.458,0.52,0.413,0.413,0.458,0.4,0.4,0.623,0.403,0.403,0.216,0.578,0.578,0.261,0.261,0.459,0.459,1.0,0.937,0.773,0.758,0.758,0.753,0.751,0.73,0.62,0.586,0.526,0.514,0.507,0.457,0.392,0.39,0.389,0.369,0.357,0.355]
|
COD
|
2223674
|
C18H15CuN3O5
|
data_[Cu4H60C72N12O20]
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 [P2_1/c]
_cell_length_a [13.4683]
_cell_length_b [8.3101]
_cell_length_c [17.0491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH15C18N3O5]
_chemical_formula_sum '[Cu4 H60 C72 N12 O20]'
_cell_volume [1654.1602]
_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 0.2515 0.0376 0.0309 1.0
H H1 4 0.0421 0.6788 0.1425 1.0
H H2 4 0.0430 0.0808 0.2764 1.0
H H3 4 0.0433 0.5743 0.0664 1.0
H H4 4 0.0936 0.7482 0.8289 1.0
H H5 4 0.0939 0.6919 0.9608 1.0
H H6 4 0.1221 0.7265 0.1039 1.0
H H7 4 0.1644 0.1533 0.8377 1.0
H H8 4 0.1859 0.5212 0.7559 1.0
H H9 4 0.1967 0.0942 0.7209 1.0
H H10 4 0.3349 0.5951 0.2428 1.0
H H11 4 0.3803 0.0930 0.3265 1.0
H H12 4 0.4082 0.6268 0.7122 1.0
H H13 4 0.4377 0.7210 0.3826 1.0
H H14 4 0.4405 0.1962 0.2304 1.0
H H15 4 0.4679 0.1784 0.4755 1.0
C C16 4 0.0368 0.7429 0.4175 1.0
C C17 4 0.0377 0.7080 0.3393 1.0
C C18 4 0.0442 0.2170 0.9812 1.0
C C19 4 0.0453 0.1071 0.2243 1.0
C C20 4 0.0491 0.6816 0.0892 1.0
C C21 4 0.0498 0.1810 0.0665 1.0
C C22 4 0.1308 0.0456 0.2119 1.0
C C23 4 0.1365 0.0821 0.1330 1.0
C C24 4 0.2194 0.0769 0.8464 1.0
C C25 4 0.2385 0.0425 0.7763 1.0
C C26 4 0.3207 0.5699 0.2895 1.0
C C27 4 0.3587 0.6050 0.4408 1.0
C C28 4 0.3819 0.6450 0.3726 1.0
C C29 4 0.4190 0.6732 0.5329 1.0
C C30 4 0.4340 0.6660 0.6744 1.0
C C31 4 0.4398 0.1672 0.3479 1.0
C C32 4 0.4760 0.2273 0.2908 1.0
C C33 4 0.4921 0.2175 0.4367 1.0
N N34 4 0.2771 0.0044 0.9265 1.0
N N35 4 0.2964 0.0847 0.5337 1.0
N N36 4 0.3826 0.6164 0.5884 1.0
O O37 4 0.1151 0.1642 0.9600 1.0
O O38 4 0.2233 0.0212 0.1283 1.0
O O39 4 0.2542 0.0239 0.5757 1.0
O O40 4 0.2786 0.0290 0.4610 1.0
O O41 4 0.3573 0.2105 0.5645 1.0
]
|
[0.335,0.133,0.378,0.498,0.117,0.427,0.273,0.642,0.36,0.337,0.474,0.651,0.559,0.609,0.303,0.881,0.701,0.43,0.233,0.698,1.0,0.404,0.34,0.306,0.298,0.254,0.204,0.188,0.158,0.156,0.152,0.149,0.148,0.136,0.133,0.133,0.133,0.13,0.129,0.122]
|
COD
|
2221396
|
C8H10N2O2
|
data_[H80C64N16O16]
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 [23.0370]
_cell_length_b [3.9540]
_cell_length_c [18.3930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C4NO]
_chemical_formula_sum '[H80 C64 N16 O16]'
_cell_volume [1621.9488]
_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 0.0377 0.0881 0.2025 1.0
H H1 8 0.0388 0.1174 0.0738 1.0
H H2 8 0.0413 0.3608 0.9611 1.0
H H3 8 0.0479 0.2721 0.6723 1.0
H H4 8 0.0687 0.1949 0.7586 1.0
H H5 8 0.1413 0.1738 0.2388 1.0
H H6 8 0.1515 0.1852 0.7087 1.0
H H7 8 0.2185 0.4993 0.0372 1.0
H H8 8 0.2322 0.1704 0.2138 1.0
H H9 8 0.2337 0.1610 0.8349 1.0
C C10 8 0.0642 0.1027 0.7092 1.0
C C11 8 0.0751 0.1952 0.0669 1.0
C C12 8 0.0762 0.3397 0.9994 1.0
C C13 8 0.1250 0.0091 0.2000 1.0
C C14 8 0.1263 0.1609 0.1253 1.0
C C15 8 0.1301 0.4519 0.9899 1.0
C C16 8 0.1810 0.2780 0.1135 1.0
C C17 8 0.1825 0.4228 0.0454 1.0
N N18 8 0.1319 0.3866 0.4189 1.0
N N19 8 0.2332 0.2602 0.1716 1.0
O O20 8 0.0846 0.3344 0.3729 1.0
O O21 8 0.1803 0.3076 0.4085 1.0
]
|
[0.816,0.804,0.317,0.31,0.578,0.295,0.347,0.798,0.481,0.607,0.554,0.11,0.614,0.532,0.842,0.834,0.641,0.318,0.221,0.57,1.0,0.735,0.674,0.516,0.426,0.322,0.312,0.288,0.226,0.222,0.163,0.163,0.161,0.157,0.154,0.143,0.131,0.115,0.111,0.102]
|
COD
|
2211238
|
C15H18CuIN3S2
|
data_[Cu4H72C60S8I4N12]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7203]
_cell_length_b [17.0971]
_cell_length_c [16.8610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5974]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH18C15S2IN3]
_chemical_formula_sum '[Cu4 H72 C60 S8 I4 N12]'
_cell_volume [1836.1289]
_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 0.0294 0.6507 0.5835 1.0
H H1 4 0.0026 0.1307 0.6098 1.0
H H2 4 0.0162 0.1857 0.2092 1.0
H H3 4 0.0954 0.5588 0.9469 1.0
H H4 4 0.1327 0.5248 0.1494 1.0
H H5 4 0.1381 0.0828 0.5664 1.0
H H6 4 0.1634 0.0838 0.3452 1.0
H H7 4 0.2308 0.0470 0.7062 1.0
H H8 4 0.2644 0.0608 0.2766 1.0
H H9 4 0.2770 0.6141 0.2921 1.0
H H10 4 0.3119 0.2441 0.2024 1.0
H H11 4 0.3648 0.5083 0.9332 1.0
H H12 4 0.3696 0.2482 0.9402 1.0
H H13 4 0.3803 0.5687 0.5330 1.0
H H14 4 0.3843 0.6858 0.9527 1.0
H H15 4 0.4154 0.6895 0.8192 1.0
H H16 4 0.4659 0.5312 0.8645 1.0
H H17 4 0.4803 0.5553 0.4144 1.0
H H18 4 0.4936 0.5519 0.0942 1.0
C C19 4 0.0081 0.6643 0.4112 1.0
C C20 4 0.0304 0.0795 0.5924 1.0
C C21 4 0.0480 0.5619 0.7232 1.0
C C22 4 0.0638 0.6604 0.3393 1.0
C C23 4 0.1019 0.0264 0.6673 1.0
C C24 4 0.1783 0.2069 0.0828 1.0
C C25 4 0.2213 0.0406 0.3224 1.0
C C26 4 0.2400 0.6185 0.3405 1.0
C C27 4 0.2979 0.5914 0.4832 1.0
C C28 4 0.3255 0.2455 0.1493 1.0
C C29 4 0.3579 0.2471 0.9937 1.0
C C30 4 0.3606 0.5834 0.4126 1.0
C C31 4 0.4053 0.0107 0.3870 1.0
C C32 4 0.4871 0.2151 0.6365 1.0
C C33 4 0.4935 0.7130 0.9425 1.0
S S34 4 0.1447 0.1298 0.8196 1.0
S S35 4 0.2294 0.5557 0.6712 1.0
I I36 4 0.2580 0.7067 0.1318 1.0
N N37 4 0.0557 0.5181 0.7890 1.0
N N38 4 0.1257 0.6298 0.4828 1.0
N N39 4 0.2002 0.2074 0.0057 1.0
]
|
[0.326,0.378,0.301,0.239,0.318,0.462,0.328,0.354,0.356,0.307,0.486,0.488,0.419,0.158,0.283,0.123,0.315,0.165,0.492,0.254,1.0,0.987,0.924,0.818,0.735,0.709,0.665,0.641,0.605,0.486,0.485,0.478,0.471,0.469,0.464,0.464,0.46,0.429,0.429,0.422]
|
COD
|
2017983
|
C16H20Gd2O20S2
|
data_[Gd2H20C16S2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7597]
_cell_length_b [8.4998]
_cell_length_c [10.6410]
_cell_angle_alpha [70.9800]
_cell_angle_beta [87.9000]
_cell_angle_gamma [70.3200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdH10C8SO10]
_chemical_formula_sum '[Gd2 H20 C16 S2 O20]'
_cell_volume [622.6519]
_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
[
Gd Gd0 2 0.3339 0.7759 0.8903 1.0
H H1 2 0.0590 0.9350 0.6530 1.0
H H2 2 0.0600 0.9590 0.1240 1.0
H H3 2 0.0660 0.1240 0.0800 1.0
H H4 2 0.0760 0.5950 0.8690 1.0
H H5 2 0.2110 0.9430 0.5910 1.0
H H6 2 0.2370 0.4640 0.9180 1.0
H H7 2 0.2378 0.3755 0.6895 1.0
H H8 2 0.2386 0.6568 0.5776 1.0
H H9 2 0.2663 0.1803 0.5751 1.0
H H10 2 0.2708 0.7441 0.3516 1.0
C C11 2 0.2501 0.4105 0.5982 1.0
C C12 2 0.2511 0.5780 0.5315 1.0
C C13 2 0.2674 0.2938 0.5296 1.0
C C14 2 0.2708 0.6300 0.3961 1.0
C C15 2 0.2862 0.3444 0.3935 1.0
C C16 2 0.2906 0.5137 0.3255 1.0
C C17 2 0.3201 0.5788 0.1808 1.0
C C18 2 0.4154 0.0836 0.9659 1.0
S S19 2 0.2882 0.1934 0.3099 1.0
O O20 2 0.0003 0.9345 0.8807 1.0
O O21 2 0.1660 0.2985 0.1893 1.0
O O22 2 0.1750 0.9000 0.6665 1.0
O O23 2 0.1868 0.5733 0.8893 1.0
O O24 2 0.2243 0.0586 0.4002 1.0
O O25 2 0.2318 0.7378 0.1138 1.0
O O26 2 0.2925 0.0631 0.9071 1.0
O O27 2 0.4167 0.2256 0.9775 1.0
O O28 2 0.4356 0.4811 0.1272 1.0
O O29 2 0.4775 0.1175 0.2785 1.0
]
|
[0.459,0.398,0.188,0.271,0.513,0.247,0.359,0.229,0.501,0.436,0.522,0.301,0.35,0.469,0.504,0.509,0.545,0.502,0.459,0.581,1.0,0.934,0.911,0.866,0.849,0.781,0.781,0.779,0.685,0.676,0.659,0.625,0.618,0.614,0.607,0.556,0.554,0.546,0.539,0.537]
|
COD
|
2227215
|
C11H11N3
|
data_[H44C44N12]
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 [9.4461]
_cell_length_b [10.0946]
_cell_length_c [11.6266]
_cell_angle_alpha [80.4010]
_cell_angle_beta [82.7450]
_cell_angle_gamma [66.0050]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C11N3]
_chemical_formula_sum '[H44 C44 N12]'
_cell_volume [996.5541]
_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 0.0093 0.5542 0.1308 1.0
H H1 2 0.0143 0.8042 0.3771 1.0
H H2 2 0.0408 0.8086 0.2409 1.0
H H3 2 0.0811 0.6871 0.9715 1.0
H H4 2 0.0818 0.6583 0.3207 1.0
H H5 2 0.1128 0.1069 0.1142 1.0
H H6 2 0.1210 0.9217 0.6890 1.0
H H7 2 0.1900 0.5482 0.7292 1.0
H H8 2 0.2123 0.4041 0.4260 1.0
H H9 2 0.2494 0.0036 0.4245 1.0
H H10 2 0.2700 0.8297 0.1537 1.0
H H11 2 0.2718 0.6544 0.4885 1.0
H H12 2 0.2841 0.4052 0.1508 1.0
H H13 2 0.2899 0.0087 0.7428 1.0
H H14 2 0.3446 0.5312 0.1307 1.0
H H15 2 0.3522 0.1572 0.4682 1.0
H H16 2 0.3600 0.2687 0.6630 1.0
H H17 2 0.3793 0.4284 0.0343 1.0
H H18 2 0.4070 0.5171 0.8077 1.0
H H19 2 0.4675 0.9178 0.0846 1.0
H H20 2 0.4842 0.3536 0.5027 1.0
H H21 2 0.4879 0.1438 0.1696 1.0
C C22 2 0.0123 0.7033 0.6637 1.0
C C23 2 0.0218 0.2844 0.9993 1.0
C C24 2 0.0667 0.3619 0.9045 1.0
C C25 2 0.0801 0.7550 0.3143 1.0
C C26 2 0.1385 0.1615 0.0488 1.0
C C27 2 0.1733 0.3396 0.4079 1.0
C C28 2 0.1951 0.1040 0.4078 1.0
C C29 2 0.2115 0.8574 0.7238 1.0
C C30 2 0.2421 0.7453 0.3207 1.0
C C31 2 0.2457 0.7091 0.7435 1.0
C C32 2 0.2576 0.1932 0.4342 1.0
C C33 2 0.3131 0.9089 0.7566 1.0
C C34 2 0.3166 0.2008 0.9135 1.0
C C35 2 0.3191 0.7932 0.2235 1.0
C C36 2 0.3197 0.6892 0.4227 1.0
C C37 2 0.3675 0.4331 0.1169 1.0
C C38 2 0.3826 0.6171 0.7950 1.0
C C39 2 0.4465 0.8180 0.8084 1.0
C C40 2 0.4586 0.2663 0.6678 1.0
C C41 2 0.4663 0.6841 0.4278 1.0
C C42 2 0.4671 0.7876 0.2283 1.0
C C43 2 0.4839 0.6696 0.8282 1.0
N N44 2 0.0388 0.3950 0.3580 1.0
N N45 2 0.0592 0.1524 0.3589 1.0
N N46 2 0.1521 0.6432 0.7139 1.0
N N47 2 0.2122 0.3245 0.8599 1.0
N N48 2 0.2857 0.1172 0.0079 1.0
N N49 2 0.4670 0.1545 0.8733 1.0
]
|
[0.29,0.241,0.215,0.249,0.228,0.326,0.2,0.299,0.137,0.516,0.297,0.391,0.211,0.332,0.39,0.389,0.207,0.316,0.532,0.254,1.0,0.847,0.839,0.772,0.751,0.453,0.384,0.259,0.257,0.216,0.192,0.161,0.153,0.147,0.145,0.133,0.132,0.126,0.125,0.121]
|
COD
|
2014359
|
C17H21CdCl3N6O6
|
data_[Cd4H84C68N24Cl12O24]
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 [12.2570]
_cell_length_b [12.5085]
_cell_length_c [15.8471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH21C17N6(ClO2)3]
_chemical_formula_sum '[Cd4 H84 C68 N24 Cl12 O24]'
_cell_volume [2370.3041]
_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 0.3829 0.7455 0.1860 1.0
H H1 4 0.0448 0.0061 0.8701 1.0
H H2 4 0.0522 0.5834 0.4405 1.0
H H3 4 0.0929 0.6057 0.3550 1.0
H H4 4 0.0948 0.0195 0.6223 1.0
H H5 4 0.1045 0.0643 0.2644 1.0
H H6 4 0.1579 0.0548 0.0453 1.0
H H7 4 0.1583 0.1357 0.9709 1.0
H H8 4 0.1696 0.1659 0.3974 1.0
H H9 4 0.1822 0.1360 0.2214 1.0
H H10 4 0.1895 0.0110 0.2174 1.0
H H11 4 0.1896 0.5360 0.9045 1.0
H H12 4 0.2326 0.0843 0.8439 1.0
H H13 4 0.2337 0.6298 0.5381 1.0
H H14 4 0.2589 0.5934 0.8468 1.0
H H15 4 0.2602 0.5341 0.3279 1.0
H H16 4 0.2604 0.2326 0.3640 1.0
H H17 4 0.2653 0.6701 0.4538 1.0
H H18 4 0.2721 0.1003 0.0313 1.0
H H19 4 0.2954 0.1641 0.4475 1.0
H H20 4 0.3889 0.1500 0.2896 1.0
H H21 4 0.3912 0.0273 0.2751 1.0
C C22 4 0.0882 0.5530 0.3981 1.0
C C23 4 0.1000 0.0960 0.6214 1.0
C C24 4 0.1777 0.0707 0.2523 1.0
C C25 4 0.1984 0.0774 0.0030 1.0
C C26 4 0.2060 0.5150 0.4416 1.0
C C27 4 0.2459 0.1673 0.3915 1.0
C C28 4 0.2590 0.5345 0.8857 1.0
C C29 4 0.2663 0.0716 0.3370 1.0
C C30 4 0.2675 0.0207 0.8712 1.0
C C31 4 0.2693 0.6100 0.4921 1.0
C C32 4 0.3540 0.5479 0.9629 1.0
C C33 4 0.3829 0.0817 0.3159 1.0
C C34 4 0.3893 0.0429 0.9067 1.0
C C35 4 0.3897 0.5835 0.5290 1.0
C C36 4 0.4442 0.5106 0.4835 1.0
C C37 4 0.4569 0.0053 0.4640 1.0
C C38 4 0.4750 0.0706 0.3954 1.0
N N39 4 0.1558 0.7230 0.1787 1.0
N N40 4 0.3413 0.6092 0.0273 1.0
N N41 4 0.4294 0.6203 0.0980 1.0
N N42 4 0.4429 0.1100 0.8661 1.0
N N43 4 0.4443 0.6275 0.6015 1.0
N N44 4 0.4839 0.7477 0.3607 1.0
Cl Cl45 4 0.0246 0.1422 0.5203 1.0
Cl Cl46 4 0.0392 0.1479 0.7036 1.0
Cl Cl47 4 0.2417 0.1317 0.6388 1.0
O O48 4 0.0548 0.7186 0.1708 1.0
O O49 4 0.2070 0.6884 0.6829 1.0
O O50 4 0.2146 0.6410 0.1818 1.0
O O51 4 0.4545 0.6618 0.3220 1.0
O O52 4 0.4701 0.6694 0.8146 1.0
O O53 4 0.4763 0.2490 0.5616 1.0
]
|
[0.208,0.273,0.626,0.286,0.452,0.338,0.387,0.203,0.478,0.443,0.348,0.301,0.493,0.182,0.407,0.35,0.418,0.548,0.542,0.597,1.0,0.795,0.778,0.704,0.677,0.646,0.639,0.614,0.591,0.542,0.523,0.523,0.482,0.474,0.449,0.444,0.429,0.414,0.407,0.398]
|
COD
|
2221919
|
C36H28N2
|
data_[H56C72N4]
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 [9.6846]
_cell_length_b [14.2661]
_cell_length_c [11.5799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C18N]
_chemical_formula_sum '[H56 C72 N4]'
_cell_volume [1293.7461]
_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 0.0098 0.2224 0.3281 1.0
H H1 4 0.0103 0.5527 0.9148 1.0
H H2 4 0.0754 0.5842 0.7544 1.0
H H3 4 0.0764 0.6502 0.4072 1.0
H H4 4 0.2278 0.6277 0.2589 1.0
H H5 4 0.2322 0.2139 0.2618 1.0
H H6 4 0.2573 0.5258 0.5889 1.0
H H7 4 0.2706 0.0588 0.6587 1.0
H H8 4 0.3070 0.7499 0.4886 1.0
H H9 4 0.3870 0.6405 0.1674 1.0
H H10 4 0.4026 0.1467 0.4862 1.0
H H11 4 0.4229 0.1400 0.0523 1.0
H H12 4 0.4324 0.5912 0.8143 1.0
H H13 4 0.4879 0.0994 0.8940 1.0
C C14 4 0.0108 0.7025 0.5328 1.0
C C15 4 0.0391 0.0894 0.7756 1.0
C C16 4 0.0561 0.7296 0.1360 1.0
C C17 4 0.0784 0.0694 0.6810 1.0
C C18 4 0.1061 0.6955 0.4783 1.0
C C19 4 0.1670 0.1172 0.9144 1.0
C C20 4 0.1963 0.6724 0.1865 1.0
C C21 4 0.2279 0.1014 0.1508 1.0
C C22 4 0.2441 0.7455 0.0275 1.0
C C23 4 0.2445 0.0732 0.7240 1.0
C C24 4 0.2727 0.1517 0.2717 1.0
C C25 4 0.2882 0.0103 0.1698 1.0
C C26 4 0.2910 0.6799 0.1326 1.0
C C27 4 0.3343 0.1213 0.9576 1.0
C C28 4 0.3727 0.0981 0.8629 1.0
C C29 4 0.3756 0.1114 0.4058 1.0
C C30 4 0.3927 0.5288 0.8048 1.0
C C31 4 0.4414 0.0207 0.4273 1.0
N N32 4 0.1274 0.1412 0.0119 1.0
]
|
[0.312,0.213,0.433,0.329,0.219,0.263,0.173,0.535,0.217,0.252,0.365,0.382,0.315,0.262,0.334,0.336,0.37,0.427,0.325,0.479,1.0,0.548,0.466,0.412,0.319,0.291,0.289,0.278,0.25,0.214,0.213,0.205,0.168,0.164,0.163,0.15,0.148,0.145,0.142,0.136]
|
COD
|
2222680
|
C6H21CuNO10S
|
data_[Cu8H168C48S8N8O80]
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 [Pbca]
_cell_length_a [12.5020]
_cell_length_b [14.8350]
_cell_length_c [15.0490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH21C6SNO10]
_chemical_formula_sum '[Cu8 H168 C48 S8 N8 O80]'
_cell_volume [2791.0954]
_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
[
Cu Cu0 8 0.1827 0.6612 0.9363 1.0
H H1 8 0.0080 0.6803 0.8634 1.0
H H2 8 0.0243 0.1678 0.1145 1.0
H H3 8 0.0562 0.6605 0.5212 1.0
H H4 8 0.0591 0.7405 0.1257 1.0
H H5 8 0.0855 0.0120 0.1300 1.0
H H6 8 0.0860 0.6791 0.3359 1.0
H H7 8 0.0946 0.5446 0.8589 1.0
H H8 8 0.0980 0.5986 0.1126 1.0
H H9 8 0.1255 0.1568 0.3352 1.0
H H10 8 0.1258 0.5974 0.4607 1.0
H H11 8 0.1360 0.0983 0.9303 1.0
H H12 8 0.1376 0.2061 0.4772 1.0
H H13 8 0.1449 0.6984 0.1900 1.0
H H14 8 0.1680 0.0999 0.0191 1.0
H H15 8 0.1857 0.2171 0.7900 1.0
H H16 8 0.1900 0.5020 0.6571 1.0
H H17 8 0.1934 0.1114 0.4776 1.0
H H18 8 0.1968 0.5406 0.8239 1.0
H H19 8 0.2092 0.6685 0.6182 1.0
H H20 8 0.2164 0.2480 0.1016 1.0
H H21 8 0.2454 0.1252 0.3339 1.0
C C22 8 0.0466 0.6941 0.3895 1.0
C C23 8 0.1045 0.6594 0.4707 1.0
C C24 8 0.1286 0.7114 0.1283 1.0
C C25 8 0.1971 0.1714 0.3556 1.0
C C26 8 0.1991 0.1727 0.4556 1.0
C C27 8 0.2135 0.7269 0.5893 1.0
S S28 8 0.0903 0.0508 0.7508 1.0
N N29 8 0.2012 0.7147 0.4916 1.0
O O30 8 0.0286 0.5039 0.1870 1.0
O O31 8 0.0398 0.7091 0.9005 1.0
O O32 8 0.0550 0.0335 0.8417 1.0
O O33 8 0.0743 0.1471 0.7312 1.0
O O34 8 0.1267 0.6307 0.0786 1.0
O O35 8 0.1501 0.0231 0.1163 1.0
O O36 8 0.1590 0.5467 0.8769 1.0
O O37 8 0.1709 0.1191 0.9722 1.0
O O38 8 0.2042 0.0293 0.7434 1.0
O O39 8 0.2286 0.2423 0.8206 1.0
]
|
[0.186,0.403,0.298,0.501,0.261,0.157,0.205,0.215,0.331,0.656,0.356,0.171,0.634,0.318,0.206,0.507,0.543,0.674,0.371,0.493,1.0,0.631,0.584,0.574,0.573,0.569,0.548,0.54,0.528,0.509,0.488,0.413,0.374,0.369,0.367,0.354,0.35,0.336,0.335,0.335]
|
COD
|
2228486
|
C15H9BF2O3
|
data_[B2H18C30O6F4]
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
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 [7.1969]
_cell_length_b [9.7054]
_cell_length_c [9.9986]
_cell_angle_alpha [74.3100]
_cell_angle_beta [75.9310]
_cell_angle_gamma [71.2960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BH9C15O3F2]
_chemical_formula_sum '[B2 H18 C30 O6 F4]'
_cell_volume [627.4253]
_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
[
B B0 2 0.4867 0.8165 0.2184 1.0
H H1 2 0.0061 0.3521 0.0081 1.0
H H2 2 0.0499 0.0447 0.7694 1.0
H H3 2 0.0595 0.1045 0.0236 1.0
H H4 2 0.1595 0.5426 0.8022 1.0
H H5 2 0.1636 0.3844 0.5334 1.0
H H6 2 0.2371 0.5689 0.3466 1.0
H H7 2 0.2643 0.6886 0.5907 1.0
H H8 2 0.3739 0.5212 0.1237 1.0
H H9 2 0.4525 0.2835 0.0882 1.0
C C10 2 0.0071 0.8541 0.8983 1.0
C C11 2 0.0389 0.7066 0.9077 1.0
C C12 2 0.0722 0.9436 0.7748 1.0
C C13 2 0.1364 0.6441 0.7946 1.0
C C14 2 0.1714 0.8815 0.6585 1.0
C C15 2 0.2010 0.7310 0.6686 1.0
C C16 2 0.2191 0.3639 0.4443 1.0
C C17 2 0.2432 0.9735 0.5263 1.0
C C18 2 0.2586 0.2227 0.4210 1.0
C C19 2 0.2639 0.4731 0.3325 1.0
C C20 2 0.3379 0.9333 0.3996 1.0
C C21 2 0.3484 0.4446 0.1983 1.0
C C22 2 0.3501 0.1903 0.2890 1.0
C C23 2 0.3902 0.0404 0.2829 1.0
C C24 2 0.3933 0.3038 0.1770 1.0
O O25 2 0.2079 0.1167 0.5341 1.0
O O26 2 0.3873 0.7995 0.3680 1.0
O O27 2 0.4773 0.9817 0.1743 1.0
F F28 2 0.3170 0.2651 0.7932 1.0
F F29 2 0.3869 0.7814 0.1401 1.0
]
|
[0.295,0.307,0.604,0.277,0.208,0.232,0.233,0.295,0.521,0.494,0.213,0.219,0.379,0.313,0.509,0.608,0.474,0.51,0.522,0.368,1.0,0.696,0.211,0.174,0.136,0.126,0.117,0.112,0.109,0.102,0.1,0.094,0.09,0.087,0.084,0.075,0.074,0.074,0.069,0.066]
|
COD
|
2207849
|
C17H17NO2
|
data_[H68C68N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5030]
_cell_length_b [11.5430]
_cell_length_c [14.7170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C17NO2]
_chemical_formula_sum '[H68 C68 N4 O8]'
_cell_volume [1408.9137]
_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 0.0279 0.6245 0.7823 1.0
H H1 4 0.0345 0.0431 0.5879 1.0
H H2 4 0.0622 0.1218 0.0227 1.0
H H3 4 0.1521 0.6722 0.4120 1.0
H H4 4 0.1708 0.1138 0.3452 1.0
H H5 4 0.1867 0.1114 0.5737 1.0
H H6 4 0.1940 0.7193 0.7264 1.0
H H7 4 0.1991 0.5216 0.0958 1.0
H H8 4 0.2255 0.1628 0.2032 1.0
H H9 4 0.3197 0.1717 0.0278 1.0
H H10 4 0.3246 0.5218 0.9374 1.0
H H11 4 0.3637 0.0865 0.8141 1.0
H H12 4 0.3862 0.7442 0.5032 1.0
H H13 4 0.4071 0.7325 0.1607 1.0
H H14 4 0.4235 0.6174 0.3663 1.0
H H15 4 0.4458 0.0311 0.0804 1.0
H H16 4 0.4599 0.1081 0.6086 1.0
C C17 4 0.0315 0.6521 0.5146 1.0
C C18 4 0.0425 0.6677 0.6095 1.0
C C19 4 0.0750 0.1127 0.7542 1.0
C C20 4 0.0985 0.1333 0.8506 1.0
C C21 4 0.1495 0.0499 0.6077 1.0
C C22 4 0.1606 0.6817 0.4756 1.0
C C23 4 0.1841 0.7099 0.6627 1.0
C C24 4 0.1937 0.0763 0.7098 1.0
C C25 4 0.2570 0.0794 0.3261 1.0
C C26 4 0.2912 0.1099 0.2415 1.0
C C27 4 0.3003 0.7247 0.5299 1.0
C C28 4 0.3125 0.7387 0.6234 1.0
C C29 4 0.3493 0.5007 0.8812 1.0
C C30 4 0.4222 0.0624 0.2134 1.0
C C31 4 0.4632 0.0968 0.1224 1.0
C C32 4 0.4797 0.5514 0.8545 1.0
C C33 4 0.4807 0.0165 0.7280 1.0
N N34 4 0.3451 0.0632 0.7572 1.0
O O35 4 0.2341 0.1221 0.9047 1.0
O O36 4 0.3700 0.1910 0.0798 1.0
]
|
[0.266,0.218,0.219,0.264,0.327,0.417,0.16,0.276,0.211,0.227,0.365,0.137,0.208,0.356,0.565,0.184,0.535,0.404,0.486,0.314,1.0,0.683,0.483,0.357,0.29,0.24,0.232,0.203,0.201,0.188,0.171,0.167,0.165,0.151,0.151,0.146,0.145,0.138,0.137,0.13]
|
COD
|
2233850
|
C28H30O10S2
|
data_[H120C112S8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7031]
_cell_length_b [17.0200]
_cell_length_c [28.0840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H15C14SO5]
_chemical_formula_sum '[H120 C112 S8 O40]'
_cell_volume [2726.0229]
_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 0.0055 0.9411 0.3500 1.0
H H1 4 0.0174 0.2719 0.2951 1.0
H H2 4 0.0214 0.7033 0.6026 1.0
H H3 4 0.0226 0.7080 0.6595 1.0
H H4 4 0.0269 0.3964 0.0716 1.0
H H5 4 0.0389 0.6282 0.7289 1.0
H H6 4 0.0459 0.7867 0.9550 1.0
H H7 4 0.0485 0.2489 0.3822 1.0
H H8 4 0.0617 0.7667 0.4700 1.0
H H9 4 0.0653 0.8268 0.0342 1.0
H H10 4 0.0680 0.7638 0.7615 1.0
H H11 4 0.0745 0.1610 0.3628 1.0
H H12 4 0.1050 0.9449 0.5797 1.0
H H13 4 0.1079 0.5725 0.4199 1.0
H H14 4 0.1280 0.9531 0.8615 1.0
H H15 4 0.1383 0.2926 0.7730 1.0
H H16 4 0.1389 0.0047 0.7643 1.0
H H17 4 0.1466 0.9400 0.6653 1.0
H H18 4 0.1614 0.3042 0.7166 1.0
H H19 4 0.1649 0.0008 0.9399 1.0
H H20 4 0.1796 0.6157 0.0697 1.0
H H21 4 0.1827 0.3948 0.3069 1.0
H H22 4 0.1966 0.7886 0.8750 1.0
H H23 4 0.1995 0.5729 0.9913 1.0
H H24 4 0.2071 0.4819 0.6831 1.0
H H25 4 0.2136 0.4190 0.9923 1.0
H H26 4 0.2144 0.2244 0.8693 1.0
H H27 4 0.2276 0.1942 0.1744 1.0
H H28 4 0.2486 0.8184 0.5490 1.0
H H29 4 0.2491 0.7034 0.4514 1.0
C C30 4 0.0064 0.9841 0.8750 1.0
C C31 4 0.0285 0.0126 0.9218 1.0
C C32 4 0.0373 0.3901 0.2906 1.0
C C33 4 0.0436 0.2306 0.8696 1.0
C C34 4 0.0483 0.0828 0.0652 1.0
C C35 4 0.0548 0.6276 0.0485 1.0
C C36 4 0.0627 0.8175 0.2156 1.0
C C37 4 0.0680 0.6023 0.0020 1.0
C C38 4 0.0753 0.9569 0.2270 1.0
C C39 4 0.0940 0.7098 0.4667 1.0
C C40 4 0.0940 0.1715 0.0635 1.0
C C41 4 0.1022 0.2697 0.7419 1.0
C C42 4 0.1086 0.1235 0.7556 1.0
C C43 4 0.1142 0.1205 0.5293 1.0
C C44 4 0.1299 0.4535 0.1318 1.0
C C45 4 0.1340 0.5903 0.5090 1.0
C C46 4 0.1355 0.1698 0.4349 1.0
C C47 4 0.1410 0.2005 0.3843 1.0
C C48 4 0.1480 0.5578 0.5583 1.0
C C49 4 0.1506 0.4262 0.0852 1.0
C C50 4 0.1799 0.8143 0.9661 1.0
C C51 4 0.1907 0.8383 0.0131 1.0
C C52 4 0.1925 0.5012 0.6515 1.0
C C53 4 0.2123 0.0499 0.7511 1.0
C C54 4 0.2174 0.1902 0.7378 1.0
C C55 4 0.2300 0.0829 0.1442 1.0
C C56 4 0.2386 0.0455 0.0947 1.0
C C57 4 0.2469 0.8281 0.6419 1.0
S S58 4 0.0416 0.5501 0.2822 1.0
S S59 4 0.0901 0.0975 0.5901 1.0
O O60 4 0.0053 0.5657 0.3372 1.0
O O61 4 0.0148 0.8130 0.6279 1.0
O O62 4 0.0502 0.0536 0.0171 1.0
O O63 4 0.0850 0.2051 0.1101 1.0
O O64 4 0.0910 0.1066 0.2445 1.0
O O65 4 0.0946 0.6730 0.5129 1.0
O O66 4 0.1278 0.5576 0.9015 1.0
O O67 4 0.1498 0.1657 0.6170 1.0
O O68 4 0.1983 0.9618 0.0995 1.0
O O69 4 0.2078 0.4526 0.7778 1.0
]
|
[0.208,0.282,0.255,0.472,0.21,0.288,0.186,0.245,0.253,0.253,0.414,0.414,0.293,0.255,0.255,0.505,0.22,0.22,0.348,0.247,1.0,0.894,0.78,0.726,0.721,0.483,0.46,0.388,0.385,0.383,0.325,0.324,0.301,0.29,0.283,0.278,0.27,0.263,0.246,0.235]
|
COD
|
2021721
|
C25H24BrN7O4S
|
data_[H96C100S4Br4N28O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.1245]
_cell_length_b [6.6975]
_cell_length_c [25.8260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C25SBrN7O4]
_chemical_formula_sum '[H96 C100 S4 Br4 N28 O16]'
_cell_volume [2567.6217]
_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 0.0768 0.6294 0.7712 1.0
H H1 4 0.0849 0.1020 0.7154 1.0
H H2 4 0.0889 0.0560 0.4661 1.0
H H3 4 0.1215 0.6316 0.3709 1.0
H H4 4 0.1635 0.5814 0.0444 1.0
H H5 4 0.1711 0.5707 0.7562 1.0
H H6 4 0.2451 0.5212 0.2119 0.857
H H7 4 0.2475 0.7082 0.9203 1.0
H H8 4 0.2505 0.0127 0.8089 0.857
H H9 4 0.2542 0.5242 0.3116 0.143
H H10 4 0.2620 0.5410 0.6950 0.48
H H11 4 0.2659 0.6116 0.2556 0.143
H H12 4 0.2662 0.1246 0.7649 0.143
H H13 4 0.2700 0.1100 0.1900 0.52
H H14 4 0.2770 0.6100 0.6810 0.52
H H15 4 0.2932 0.0725 0.5921 1.0
H H16 4 0.3010 0.1370 0.1590 0.48
H H17 4 0.3140 0.5860 0.6522 0.48
H H18 4 0.3200 0.0130 0.1432 0.52
H H19 4 0.3216 0.6537 0.3344 0.857
H H20 4 0.3453 0.0779 0.8437 0.857
H H21 4 0.3476 0.1372 0.0621 1.0
H H22 4 0.3531 0.5473 0.9600 1.0
H H23 4 0.3765 0.6554 0.5448 1.0
H H24 4 0.3968 0.0017 0.8790 0.143
H H25 4 0.4162 0.0264 0.3675 1.0
H H26 4 0.4201 0.5237 0.0190 1.0
H H27 4 0.4358 0.6629 0.4426 1.0
H H28 4 0.4874 0.6330 0.1230 1.0
H H29 4 0.4940 0.1055 0.6236 1.0
H H30 4 0.4972 0.1865 0.9984 1.0
C C31 4 0.0400 0.6809 0.6146 1.0
C C32 4 0.0542 0.1528 0.3496 1.0
C C33 4 0.0720 0.1368 0.2312 1.0
C C34 4 0.1188 0.5173 0.7696 1.0
C C35 4 0.1259 0.1062 0.9191 1.0
C C36 4 0.1407 0.1205 0.4855 1.0
C C37 4 0.1534 0.5718 0.4023 1.0
C C38 4 0.1714 0.1985 0.9663 1.0
C C39 4 0.1851 0.0385 0.5316 1.0
C C40 4 0.2295 0.6663 0.4319 1.0
C C41 4 0.2497 0.1020 0.9955 1.0
C C42 4 0.2625 0.1309 0.5602 1.0
C C43 4 0.2788 0.5839 0.4770 1.0
C C44 4 0.2839 0.5050 0.2814 0.143
C C45 4 0.2944 0.1959 0.0425 1.0
C C46 4 0.3088 0.0128 0.1785 1.0
C C47 4 0.3090 0.5208 0.2209 0.857
C C48 4 0.3146 0.5205 0.3184 0.857
C C49 4 0.3616 0.6845 0.5061 1.0
C C50 4 0.3912 0.6145 0.9905 1.0
C C51 4 0.3943 0.0133 0.2691 1.0
C C52 4 0.4268 0.5100 0.3500 0.143
C C53 4 0.4423 0.7072 0.4797 1.0
C C54 4 0.4446 0.5186 0.2146 1.0
C C55 4 0.4454 0.5172 0.2680 1.0
C C56 4 0.4748 0.0159 0.1933 1.0
C C57 4 0.4778 0.0179 0.3610 1.0
S S58 4 0.1576 0.0774 0.3357 1.0
Br Br59 4 0.0846 0.0012 0.0722 1.0
N N60 4 0.0271 0.5970 0.1728 1.0
N N61 4 0.0503 0.2067 0.8875 1.0
N N62 4 0.0888 0.7061 0.1499 1.0
N N63 4 0.3544 0.5181 0.2710 0.857
N N64 4 0.3618 0.5231 0.1846 0.857
N N65 4 0.3816 0.5095 0.2994 0.143
N N66 4 0.3963 0.0141 0.2152 1.0
N N67 4 0.4755 0.0177 0.3038 1.0
N N68 4 0.4844 0.0260 0.1435 0.143
O O69 4 0.0044 0.0971 0.1995 1.0
O O70 4 0.1120 0.1878 0.7354 1.0
O O71 4 0.3228 0.0085 0.2847 1.0
O O72 4 0.3711 0.5050 0.1822 0.143
O O73 4 0.4696 0.0151 0.1448 0.857
]
|
[0.653,0.335,0.222,0.78,0.214,0.614,0.631,0.456,0.306,0.503,0.277,0.614,0.505,0.222,0.659,0.328,0.825,0.609,0.974,0.975,1.0,0.565,0.45,0.446,0.418,0.41,0.367,0.342,0.324,0.309,0.298,0.281,0.277,0.262,0.261,0.254,0.248,0.246,0.233,0.233]
|
COD
|
2222573
|
C24H20N6NiO10
|
data_[Ni4H80C96N24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6939]
_cell_length_b [16.3860]
_cell_length_c [17.8858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH20C24(N3O5)2]
_chemical_formula_sum '[Ni4 H80 C96 N24 O40]'
_cell_volume [2542.9466]
_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
[
Ni Ni0 4 0.2553 0.2238 0.3084 1.0
H H1 4 0.0112 0.1814 0.8109 1.0
H H2 4 0.0528 0.1382 0.3846 1.0
H H3 4 0.0825 0.0436 0.9482 1.0
H H4 4 0.0924 0.6929 0.9711 1.0
H H5 4 0.0984 0.0584 0.5011 1.0
H H6 4 0.1613 0.7229 0.5815 1.0
H H7 4 0.1753 0.5999 0.8844 1.0
H H8 4 0.2053 0.5596 0.6085 1.0
H H9 4 0.2162 0.1600 0.7062 1.0
H H10 4 0.2317 0.2264 0.6613 1.0
H H11 4 0.2511 0.1251 0.8258 1.0
H H12 4 0.2839 0.5243 0.4490 1.0
H H13 4 0.2913 0.1634 0.9030 1.0
H H14 4 0.3345 0.7485 0.8062 1.0
H H15 4 0.3450 0.0282 0.5940 1.0
H H16 4 0.3665 0.5450 0.8603 1.0
H H17 4 0.3845 0.6407 0.3893 1.0
H H18 4 0.4440 0.5109 0.6899 1.0
H H19 4 0.4793 0.1863 0.7829 1.0
H H20 4 0.4835 0.1012 0.2758 1.0
C C21 4 0.0143 0.6396 0.3111 1.0
C C22 4 0.0651 0.5017 0.4138 1.0
C C23 4 0.0878 0.0264 0.1383 1.0
C C24 4 0.1019 0.7451 0.2613 1.0
C C25 4 0.1137 0.0947 0.1898 1.0
C C26 4 0.1541 0.1275 0.4231 1.0
C C27 4 0.1644 0.6129 0.3628 1.0
C C28 4 0.1806 0.0786 0.4932 1.0
C C29 4 0.1845 0.5422 0.4143 1.0
C C30 4 0.1962 0.7018 0.0063 1.0
C C31 4 0.2171 0.5133 0.6409 1.0
C C32 4 0.2368 0.7493 0.5719 1.0
C C33 4 0.2545 0.7221 0.3087 1.0
C C34 4 0.2774 0.6113 0.9208 1.0
C C35 4 0.2830 0.6572 0.3576 1.0
C C36 4 0.3111 0.6627 0.9896 1.0
C C37 4 0.3269 0.0616 0.5485 1.0
C C38 4 0.3594 0.0154 0.1904 1.0
C C39 4 0.3843 0.0825 0.2419 1.0
C C40 4 0.3916 0.5783 0.9067 1.0
C C41 4 0.3937 0.7370 0.6271 1.0
C C42 4 0.4154 0.1425 0.4678 1.0
C C43 4 0.4519 0.0932 0.5390 1.0
C C44 4 0.4623 0.6778 0.0467 1.0
N N45 4 0.0195 0.2060 0.2390 1.0
N N46 4 0.1974 0.0136 0.7051 1.0
N N47 4 0.2565 0.1209 0.2413 1.0
N N48 4 0.2668 0.1586 0.4097 1.0
N N49 4 0.2793 0.1885 0.0469 1.0
N N50 4 0.4946 0.2266 0.3859 1.0
O O51 4 0.0813 0.6907 0.7152 1.0
O O52 4 0.1024 0.0667 0.6649 1.0
O O53 4 0.1426 0.1966 0.0157 1.0
O O54 4 0.2051 0.5502 0.1737 1.0
O O55 4 0.2192 0.1626 0.8507 1.0
O O56 4 0.2696 0.2063 0.7132 1.0
O O57 4 0.2889 0.0308 0.7779 1.0
O O58 4 0.3434 0.1466 0.0120 1.0
O O59 4 0.3616 0.2210 0.1127 1.0
O O60 4 0.4268 0.6890 0.6896 1.0
]
|
[0.247,0.303,0.237,0.328,0.123,0.128,0.332,0.436,0.22,0.286,0.436,0.504,0.275,0.542,0.585,0.118,0.534,0.284,0.548,0.39,1.0,0.804,0.745,0.412,0.318,0.28,0.271,0.268,0.268,0.238,0.229,0.192,0.191,0.18,0.18,0.178,0.176,0.171,0.16,0.153]
|
COD
|
2239473
|
C30H30Cl2N2O3
|
data_[H120C120N8Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5563]
_cell_length_b [28.8497]
_cell_length_c [14.4955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H30C30N2Cl2O3]
_chemical_formula_sum '[H120 C120 N8 Cl8 O12]'
_cell_volume [2709.0584]
_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 0.0043 0.6891 0.9506 1.0
H H1 4 0.0105 0.1847 0.3964 1.0
H H2 4 0.0405 0.0183 0.4153 1.0
H H3 4 0.0629 0.0793 0.9402 1.0
H H4 4 0.1008 0.2448 0.1545 1.0
H H5 4 0.1029 0.6169 0.5820 1.0
H H6 4 0.1162 0.2484 0.3384 1.0
H H7 4 0.1428 0.1247 0.7287 1.0
H H8 4 0.1562 0.1634 0.2150 1.0
H H9 4 0.1698 0.5197 0.5869 1.0
H H10 4 0.2707 0.1184 0.2136 1.0
H H11 4 0.2785 0.5416 0.4023 1.0
H H12 4 0.3119 0.6029 0.8344 1.0
H H13 4 0.3217 0.6930 0.5305 1.0
H H14 4 0.3224 0.0373 0.9327 1.0
H H15 4 0.3407 0.7374 0.7802 1.0
H H16 4 0.3460 0.6671 0.4426 1.0
H H17 4 0.3791 0.1616 0.4156 1.0
H H18 4 0.3804 0.6646 0.0305 1.0
H H19 4 0.3989 0.5183 0.1158 1.0
H H20 4 0.4135 0.0328 0.2028 1.0
H H21 4 0.4141 0.6595 0.1993 1.0
H H22 4 0.4356 0.7172 0.4786 1.0
H H23 4 0.4473 0.0498 0.5506 1.0
H H24 4 0.4681 0.2031 0.3065 1.0
H H25 4 0.4682 0.6962 0.8558 1.0
H H26 4 0.4844 0.1019 0.9320 1.0
H H27 4 0.4865 0.1268 0.8355 1.0
H H28 4 0.4968 0.6188 0.0882 1.0
H H29 4 0.4994 0.2110 0.7386 1.0
C C30 4 0.0318 0.5071 0.1548 1.0
C C31 4 0.0420 0.2146 0.5283 1.0
C C32 4 0.0430 0.5988 0.6154 1.0
C C33 4 0.0483 0.2120 0.4360 1.0
C C34 4 0.0609 0.0401 0.6751 1.0
C C35 4 0.0638 0.1325 0.8463 1.0
C C36 4 0.0948 0.6666 0.7350 1.0
C C37 4 0.1025 0.2461 0.0908 1.0
C C38 4 0.1110 0.2500 0.9010 1.0
C C39 4 0.1121 0.5368 0.2407 1.0
C C40 4 0.1642 0.0582 0.7781 1.0
C C41 4 0.1651 0.2100 0.9604 1.0
C C42 4 0.1658 0.2086 0.0561 1.0
C C43 4 0.1888 0.1097 0.7982 1.0
C C44 4 0.2107 0.5671 0.6979 1.0
C C45 4 0.2221 0.5210 0.3448 1.0
C C46 4 0.2357 0.1639 0.9421 1.0
C C47 4 0.2457 0.5261 0.6602 1.0
C C48 4 0.2475 0.0264 0.8624 1.0
C C49 4 0.2722 0.1520 0.2105 1.0
C C50 4 0.3060 0.1394 0.0508 1.0
C C51 4 0.3295 0.5754 0.8067 1.0
C C52 4 0.3921 0.0055 0.2298 1.0
C C53 4 0.4012 0.7078 0.7834 1.0
C C54 4 0.4107 0.6882 0.5023 1.0
C C55 4 0.4132 0.1241 0.8739 1.0
C C56 4 0.4693 0.1695 0.3064 1.0
C C57 4 0.4751 0.5435 0.8761 1.0
C C58 4 0.4952 0.1521 0.4102 1.0
C C59 4 0.4953 0.0032 0.6625 1.0
N N60 4 0.2455 0.1659 0.1073 1.0
N N61 4 0.3942 0.1687 0.9142 1.0
Cl Cl62 4 0.0395 0.5758 0.9371 1.0
Cl Cl63 4 0.0789 0.5960 0.2164 1.0
O O64 4 0.0902 0.6839 0.8085 1.0
O O65 4 0.2420 0.6758 0.7126 1.0
O O66 4 0.3972 0.1026 0.0812 1.0
]
|
[0.276,0.275,0.506,0.204,0.364,0.134,0.172,0.336,0.241,0.275,0.068,0.282,0.497,0.482,0.183,0.571,0.428,0.352,0.156,0.184,1.0,0.809,0.5,0.484,0.431,0.388,0.376,0.284,0.272,0.271,0.264,0.247,0.247,0.24,0.236,0.236,0.235,0.234,0.222,0.219]
|
COD
|
2236210
|
C40H52Cl6P2Pd2
|
data_[P2H52Pd2C40Cl6]
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
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3247]
_cell_length_b [11.2697]
_cell_length_c [11.7004]
_cell_angle_alpha [73.0982]
_cell_angle_beta [85.0900]
_cell_angle_gamma [82.2708]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH26PdC20Cl3]
_chemical_formula_sum '[P2 H52 Pd2 C40 Cl6]'
_cell_volume [1039.4855]
_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
[
P P0 2 0.2740 0.3473 0.2835 1.0
H H1 2 0.0279 0.3537 0.4702 1.0
H H2 2 0.0365 0.3286 0.1260 1.0
H H3 2 0.0369 0.5458 0.8416 1.0
Pd Pd4 2 0.0414 0.1102 0.8687 1.0
H H5 2 0.0451 0.8496 0.6372 1.0
H H6 2 0.0455 0.5319 0.6358 1.0
H H7 2 0.1167 0.1453 0.4297 1.0
H H8 2 0.1288 0.1356 0.2953 1.0
H H9 2 0.1326 0.5930 0.3149 1.0
H H10 2 0.1353 0.6650 0.8021 1.0
H H11 2 0.1406 0.6521 0.5833 1.0
H H12 2 0.1421 0.5790 0.1061 1.0
H H13 2 0.2787 0.3363 0.5501 1.0
H H14 2 0.2817 0.3136 0.0314 1.0
H H15 2 0.2870 0.5412 0.3951 1.0
H H16 2 0.2883 0.6678 0.2884 1.0
H H17 2 0.2943 0.9412 0.5485 1.0
H H18 2 0.2977 0.6539 0.0701 1.0
H H19 2 0.2986 0.9555 0.7483 1.0
H H20 2 0.3034 0.5190 0.0496 1.0
H H21 2 0.3247 0.9160 0.3559 1.0
H H22 2 0.3361 0.9551 0.9443 1.0
H H23 2 0.4438 0.5497 0.8287 1.0
H H24 2 0.4509 0.5344 0.6966 1.0
H H25 2 0.4545 0.1754 0.9470 1.0
H H26 2 0.4574 0.4135 0.8100 1.0
H H27 2 0.4601 0.2173 0.6947 1.0
C C28 2 0.0270 0.6372 0.8140 1.0
C C29 2 0.0331 0.6229 0.6026 1.0
C C30 2 0.0590 0.3168 0.3051 1.0
C C31 2 0.0654 0.1741 0.3525 1.0
C C32 2 0.2513 0.5847 0.3144 1.0
C C33 2 0.2610 0.5710 0.1021 1.0
C C34 2 0.3234 0.5098 0.2280 1.0
C C35 2 0.3651 0.2806 0.5300 1.0
C C36 2 0.3653 0.2585 0.0762 1.0
C C37 2 0.3805 0.8849 0.5291 1.0
C C38 2 0.3845 0.9018 0.7917 1.0
C C39 2 0.3856 0.2678 0.4147 1.0
C C40 2 0.3867 0.2574 0.1932 1.0
C C41 2 0.3995 0.8703 0.4144 1.0
C C42 2 0.4070 0.9010 0.9086 1.0
C C43 2 0.4688 0.1773 0.0261 1.0
C C44 2 0.4734 0.2102 0.6154 1.0
C C45 2 0.4887 0.8163 0.6155 1.0
C C46 2 0.4891 0.8233 0.7394 1.0
C C47 2 0.4902 0.4976 0.7773 1.0
Cl Cl48 2 0.0159 0.1255 0.6731 1.0
Cl Cl49 2 0.0646 0.0794 0.0730 1.0
Cl Cl50 2 0.1526 0.2937 0.8190 1.0
]
|
[0.576,0.613,0.538,0.663,0.747,0.546,0.463,0.661,0.526,0.571,0.546,0.587,0.63,0.455,0.62,0.721,0.984,0.638,0.52,0.678,1.0,0.972,0.958,0.804,0.769,0.762,0.758,0.753,0.73,0.718,0.717,0.707,0.702,0.698,0.696,0.696,0.694,0.686,0.685,0.683]
|
COD
|
2019990
|
C10H10Cl2N4S
|
data_[H40C40S4N16Cl8]
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 [P2_1/c]
_cell_length_a [9.4517]
_cell_length_b [7.8839]
_cell_length_c [16.5172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C10S(N2Cl)2]
_chemical_formula_sum '[H40 C40 S4 N16 Cl8]'
_cell_volume [1217.3536]
_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 0.0474 0.1120 0.1409 1.0
H H1 4 0.0972 0.1892 0.3816 1.0
H H2 4 0.1423 0.5885 0.1312 1.0
H H3 4 0.1470 0.6450 0.3213 1.0
H H4 4 0.2080 0.5220 0.7832 1.0
H H5 4 0.2585 0.0783 0.0912 1.0
H H6 4 0.3250 0.0880 0.2550 1.0
H H7 4 0.3530 0.5519 0.0933 1.0
H H8 4 0.3946 0.6429 0.9676 1.0
H H9 4 0.3970 0.6290 0.3240 1.0
C C10 4 0.0426 0.7064 0.0362 1.0
C C11 4 0.0563 0.1527 0.0891 1.0
C C12 4 0.0610 0.7345 0.4578 1.0
C C13 4 0.0864 0.2279 0.4335 1.0
C C14 4 0.1821 0.1324 0.0597 1.0
C C15 4 0.1961 0.1932 0.9817 1.0
C C16 4 0.1966 0.7395 0.9307 1.0
C C17 4 0.2798 0.6051 0.0587 1.0
C C18 4 0.3053 0.6593 0.9835 1.0
C C19 4 0.3840 0.6385 0.7881 1.0
S S20 4 0.4533 0.1327 0.7417 1.0
N N21 4 0.1543 0.6261 0.0838 1.0
N N22 4 0.2161 0.7087 0.3555 1.0
N N23 4 0.2910 0.5132 0.7767 1.0
N N24 4 0.3499 0.7240 0.3306 1.0
Cl Cl25 4 0.0619 0.0520 0.7352 1.0
Cl Cl26 4 0.3575 0.1664 0.9454 1.0
]
|
[0.26,0.278,0.288,0.242,0.258,0.365,0.299,0.173,0.59,0.325,0.513,0.447,0.676,0.278,0.211,0.625,0.397,0.764,0.532,0.341,1.0,0.901,0.793,0.697,0.668,0.656,0.637,0.541,0.479,0.401,0.396,0.395,0.378,0.367,0.366,0.272,0.272,0.271,0.259,0.248]
|
COD
|
2229898
|
C21H21FO2S
|
data_[H42C42S2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2531]
_cell_length_b [10.1934]
_cell_length_c [10.8151]
_cell_angle_alpha [81.1270]
_cell_angle_beta [66.7160]
_cell_angle_gamma [72.2480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C21SO2F]
_chemical_formula_sum '[H42 C42 S2 O4 F2]'
_cell_volume [891.7284]
_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 0.0417 0.1445 0.4118 1.0
H H1 2 0.0456 0.0863 0.0854 1.0
H H2 2 0.0602 0.0392 0.7104 1.0
H H3 2 0.0624 0.8125 0.7920 1.0
H H4 2 0.1225 0.0630 0.8219 1.0
H H5 2 0.1250 0.3507 0.9451 1.0
H H6 2 0.1363 0.7177 0.9762 1.0
H H7 2 0.1675 0.8586 0.9937 1.0
H H8 2 0.1830 0.4466 0.1716 1.0
H H9 2 0.2460 0.5824 0.1407 1.0
H H10 2 0.2874 0.4690 0.2506 1.0
H H11 2 0.2994 0.1806 0.0337 1.0
H H12 2 0.3112 0.7685 0.2964 1.0
H H13 2 0.3118 0.8788 0.6039 1.0
H H14 2 0.3163 0.0712 0.2711 1.0
H H15 2 0.3453 0.0210 0.6146 1.0
H H16 2 0.3642 0.6771 0.7748 1.0
H H17 2 0.4123 0.9332 0.8060 1.0
H H18 2 0.4215 0.7047 0.8878 1.0
H H19 2 0.4427 0.3139 0.4534 1.0
H H20 2 0.4855 0.5944 0.3822 1.0
C C21 2 0.0526 0.5870 0.3171 1.0
C C22 2 0.0667 0.8764 0.8499 1.0
C C23 2 0.0848 0.2706 0.5158 1.0
C C24 2 0.1055 0.4153 0.6409 1.0
C C25 2 0.1226 0.1777 0.4203 1.0
C C26 2 0.1296 0.9938 0.7633 1.0
C C27 2 0.1754 0.7980 0.9268 1.0
C C28 2 0.1991 0.3223 0.5306 1.0
C C29 2 0.2051 0.5152 0.2110 1.0
C C30 2 0.2397 0.3261 0.8964 1.0
C C31 2 0.2851 0.1357 0.3379 1.0
C C32 2 0.3049 0.3902 0.7729 1.0
C C33 2 0.3062 0.9419 0.6676 1.0
C C34 2 0.3418 0.2259 0.9490 1.0
C C35 2 0.3538 0.7479 0.8332 1.0
C C36 2 0.3626 0.2792 0.4454 1.0
C C37 2 0.4064 0.1841 0.3483 1.0
C C38 2 0.4174 0.8662 0.7449 1.0
C C39 2 0.4259 0.7431 0.2477 1.0
C C40 2 0.4712 0.3585 0.7011 1.0
C C41 2 0.4934 0.8059 0.1254 1.0
S S42 2 0.1699 0.5223 0.7088 1.0
O O43 2 0.0693 0.6754 0.3908 1.0
O O44 2 0.2732 0.5960 0.5957 1.0
F F45 2 0.3919 0.9043 0.0750 1.0
]
|
[0.248,0.234,0.291,0.318,0.308,0.273,0.335,0.182,0.603,0.223,0.576,0.23,0.451,0.551,0.589,0.398,0.205,0.372,0.643,0.453,1.0,0.797,0.766,0.675,0.671,0.576,0.517,0.511,0.39,0.375,0.353,0.339,0.318,0.295,0.288,0.286,0.278,0.273,0.268,0.268]
|
COD
|
2018239
|
C6H14NiO11
|
data_[Ni4H56C24O44]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2242]
_cell_length_b [18.4255]
_cell_length_c [6.5942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH14C6O11]
_chemical_formula_sum '[Ni4 H56 C24 O44]'
_cell_volume [1095.9932]
_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
[
Ni Ni0 4 0.1915 0.0867 0.8270 1.0
H H1 4 0.0357 0.5196 0.2380 1.0
H H2 4 0.0436 0.1417 0.4820 1.0
H H3 4 0.0464 0.1489 0.0700 1.0
H H4 4 0.0667 0.5180 0.6870 1.0
H H5 4 0.0753 0.7167 0.7533 1.0
H H6 4 0.1823 0.1661 0.5120 1.0
H H7 4 0.1859 0.1732 0.1121 1.0
H H8 4 0.2429 0.6072 0.8764 1.0
H H9 4 0.2975 0.5169 0.5540 1.0
H H10 4 0.3195 0.0408 0.1829 1.0
H H11 4 0.3294 0.5212 0.2070 1.0
H H12 4 0.3426 0.0337 0.5791 1.0
H H13 4 0.3730 0.1942 0.8760 1.0
H H14 4 0.4573 0.1383 0.9310 1.0
C C15 4 0.1767 0.7178 0.8220 1.0
C C16 4 0.2358 0.6432 0.3611 1.0
C C17 4 0.2630 0.7220 0.3756 1.0
C C18 4 0.2699 0.6569 0.8902 1.0
C C19 4 0.4060 0.6846 0.9796 1.0
C C20 4 0.4500 0.1520 0.4185 1.0
O O21 4 0.0043 0.0224 0.7511 1.0
O O22 4 0.1050 0.6216 0.2862 1.0
O O23 4 0.1168 0.1598 0.0174 1.0
O O24 4 0.1180 0.1508 0.5695 1.0
O O25 4 0.2578 0.0209 0.0868 1.0
O O26 4 0.2868 0.0157 0.6516 1.0
O O27 4 0.3421 0.1948 0.3585 1.0
O O28 4 0.3451 0.6020 0.4278 1.0
O O29 4 0.3755 0.1491 0.8639 1.0
O O30 4 0.4031 0.7418 0.4703 1.0
O O31 4 0.4471 0.0838 0.4006 1.0
]
|
[0.377,0.651,0.799,0.679,0.645,0.993,0.309,0.264,0.307,0.515,0.323,0.826,0.394,0.767,0.588,0.839,0.61,0.553,0.843,0.587,1.0,0.518,0.488,0.477,0.415,0.409,0.372,0.357,0.352,0.331,0.33,0.329,0.32,0.308,0.301,0.273,0.265,0.264,0.256,0.255]
|
COD
|
2225819
|
C14H15N3O3
|
data_[H30C28N6O6]
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 [6.9936]
_cell_length_b [7.6916]
_cell_length_c [13.3709]
_cell_angle_alpha [86.6490]
_cell_angle_beta [77.0440]
_cell_angle_gamma [71.1410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C14(NO)3]
_chemical_formula_sum '[H30 C28 N6 O6]'
_cell_volume [663.2318]
_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 0.0090 0.0660 0.6117 1.0
H H1 2 0.1105 0.7551 0.8041 1.0
H H2 2 0.1429 0.5643 0.8593 1.0
H H3 2 0.1849 0.3261 0.5014 1.0
H H4 2 0.2200 0.1700 0.8551 1.0
H H5 2 0.2216 0.2607 0.0326 1.0
H H6 2 0.2221 0.5146 0.6826 1.0
H H7 2 0.2629 0.4013 0.0985 1.0
H H8 2 0.2681 0.4791 0.3625 1.0
H H9 2 0.2800 0.0920 0.6825 1.0
H H10 2 0.3043 0.1366 0.4430 1.0
H H11 2 0.3220 0.8890 0.2864 1.0
H H12 2 0.3257 0.1925 0.1263 1.0
H H13 2 0.3606 0.2902 0.3009 1.0
H H14 2 0.4218 0.4258 0.7258 1.0
C C15 2 0.0143 0.9027 0.3180 1.0
C C16 2 0.0881 0.8082 0.1115 1.0
C C17 2 0.1101 0.1617 0.8251 1.0
C C18 2 0.1442 0.1163 0.7236 1.0
C C19 2 0.2068 0.8766 0.2575 1.0
C C20 2 0.2127 0.6394 0.8144 1.0
C C21 2 0.2480 0.8281 0.1533 1.0
C C22 2 0.3112 0.7287 0.9576 1.0
C C23 2 0.3147 0.2783 0.0711 1.0
C C24 2 0.3148 0.2546 0.4582 1.0
C C25 2 0.3226 0.5419 0.7133 1.0
C C26 2 0.3637 0.3550 0.3603 1.0
C C27 2 0.3726 0.7066 0.5527 1.0
C C28 2 0.4769 0.7524 0.9977 1.0
N N29 2 0.1244 0.7566 0.0102 1.0
N N30 2 0.4303 0.6451 0.6407 1.0
N N31 2 0.4439 0.8002 0.0934 1.0
O O32 2 0.2172 0.7097 0.5269 1.0
O O33 2 0.3679 0.6711 0.8591 1.0
O O34 2 0.4814 0.2302 0.5080 1.0
]
|
[0.281,0.272,0.168,0.235,0.31,0.283,0.314,0.577,0.19,0.499,0.498,0.353,0.267,0.359,0.201,0.547,0.501,0.152,0.292,0.435,1.0,0.888,0.633,0.592,0.564,0.363,0.33,0.33,0.194,0.178,0.157,0.152,0.148,0.146,0.135,0.131,0.129,0.128,0.126,0.123]
|
COD
|
2220126
|
C10H19Cl2N5O2
|
data_[H38C20N10Cl4O4]
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 [7.2923]
_cell_length_b [8.2215]
_cell_length_c [13.0767]
_cell_angle_alpha [81.7020]
_cell_angle_beta [77.8630]
_cell_angle_gamma [69.5430]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C10N5(ClO)2]
_chemical_formula_sum '[H38 C20 N10 Cl4 O4]'
_cell_volume [715.9833]
_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 0.1008 0.1998 0.0393 1.0
H H1 2 0.1158 0.1535 0.4527 1.0
H H2 2 0.1374 0.3805 0.5362 1.0
H H3 2 0.1562 0.4329 0.0903 1.0
H H4 2 0.1724 0.6667 0.2366 1.0
H H5 2 0.1902 0.9002 0.3239 1.0
H H6 2 0.2241 0.1772 0.7023 1.0
H H7 2 0.2280 0.9097 0.8141 1.0
H H8 2 0.2283 0.4211 0.9757 1.0
H H9 2 0.2332 0.6848 0.7171 1.0
H H10 2 0.2386 0.8039 0.5391 1.0
H H11 2 0.2711 0.3557 0.3299 1.0
H H12 2 0.2827 0.8839 0.1146 1.0
H H13 2 0.3340 0.1223 0.9946 1.0
H H14 2 0.3530 0.0712 0.4291 1.0
H H15 2 0.3725 0.3610 0.0495 1.0
H H16 2 0.3749 0.2959 0.5186 1.0
H H17 2 0.4101 0.5881 0.2204 1.0
H H18 2 0.4270 0.8270 0.2903 1.0
C C19 2 0.2283 0.0696 0.6817 1.0
C C20 2 0.2329 0.7987 0.6906 1.0
C C21 2 0.2345 0.0315 0.5833 1.0
C C22 2 0.2345 0.1917 0.0497 1.0
C C23 2 0.2386 0.1363 0.4799 1.0
C C24 2 0.2552 0.3121 0.4887 1.0
C C25 2 0.2703 0.1029 0.1566 1.0
C C26 2 0.2771 0.5665 0.3753 1.0
C C27 2 0.2901 0.6572 0.2664 1.0
C C28 2 0.2997 0.8374 0.2701 1.0
N N29 2 0.2295 0.9209 0.7460 1.0
N N30 2 0.2360 0.8613 0.5915 1.0
N N31 2 0.2493 0.3688 0.0404 1.0
N N32 2 0.2686 0.4056 0.3856 1.0
N N33 2 0.2836 0.9357 0.1688 1.0
Cl Cl34 2 0.1509 0.4295 0.8116 1.0
Cl Cl35 2 0.2861 0.7532 0.9687 1.0
O O36 2 0.2710 0.6378 0.4535 1.0
O O37 2 0.2820 0.1826 0.2269 1.0
]
|
[0.984,0.938,0.989,0.92,0.793,0.869,0.957,0.983,0.722,0.891,0.826,0.957,0.939,0.956,0.908,0.902,0.97,0.926,0.957,0.862,1.0,0.943,0.887,0.878,0.86,0.856,0.844,0.834,0.814,0.814,0.808,0.799,0.794,0.791,0.783,0.77,0.764,0.745,0.744,0.744]
|
COD
|
2224213
|
C16H13NO4
|
data_[H52C64N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5940]
_cell_length_b [7.7736]
_cell_length_c [15.1740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C16NO4]
_chemical_formula_sum '[H52 C64 N4 O16]'
_cell_volume [1363.2028]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0760 0.6710 0.1254 1.0
H H1 4 0.1169 0.1828 0.4245 1.0
H H2 4 0.1615 0.0913 0.6636 1.0
H H3 4 0.2190 0.7345 0.7660 1.0
H H4 4 0.2245 0.5666 0.9396 1.0
H H5 4 0.2787 0.6871 0.6201 1.0
H H6 4 0.3189 0.0023 0.8616 1.0
H H7 4 0.3210 0.2283 0.5740 1.0
H H8 4 0.3714 0.0436 0.3073 1.0
H H9 4 0.4054 0.1361 0.0378 1.0
H H10 4 0.4158 0.6949 0.5182 1.0
H H11 4 0.4540 0.1900 0.5778 1.0
H H12 4 0.4870 0.5366 0.2900 1.0
C C13 4 0.0178 0.2338 0.6347 1.0
C C14 4 0.0325 0.5704 0.1203 1.0
C C15 4 0.0824 0.0774 0.4099 1.0
C C16 4 0.0838 0.0859 0.6430 1.0
C C17 4 0.0985 0.7317 0.8964 1.0
C C18 4 0.1470 0.5726 0.9185 1.0
C C19 4 0.1764 0.6124 0.4114 1.0
C C20 4 0.2660 0.5864 0.3499 1.0
C C21 4 0.2761 0.6828 0.2780 1.0
C C22 4 0.3481 0.7446 0.6341 1.0
C C23 4 0.3659 0.6737 0.2159 1.0
C C24 4 0.3901 0.2433 0.5441 1.0
C C25 4 0.4309 0.7468 0.5731 1.0
C C26 4 0.4428 0.0947 0.3226 1.0
C C27 4 0.4639 0.1733 0.4055 1.0
C C28 4 0.4729 0.5926 0.2361 1.0
N N29 4 0.0732 0.1040 0.1640 1.0
O O30 4 0.0126 0.5230 0.6692 1.0
O O31 4 0.1704 0.5241 0.4771 1.0
O O32 4 0.1777 0.1033 0.1835 1.0
O O33 4 0.3753 0.1658 0.4590 1.0
]
|
[0.291,0.367,0.205,0.187,0.537,0.302,0.34,0.212,0.261,0.469,0.394,0.278,0.72,0.254,0.226,0.369,0.205,0.369,0.257,0.407,1.0,0.923,0.662,0.561,0.499,0.471,0.412,0.408,0.379,0.269,0.262,0.253,0.24,0.236,0.212,0.212,0.209,0.208,0.197,0.192]
|
COD
|
2242427
|
C23H40Cl2CoN5O
|
data_[Co4H160C92N20Cl8O4.0]
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 [P-1]
_cell_length_a [9.6903]
_cell_length_b [15.6680]
_cell_length_c [17.9850]
_cell_angle_alpha [86.4300]
_cell_angle_beta [74.8480]
_cell_angle_gamma [88.9700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH40C23N5Cl2O]
_chemical_formula_sum '[Co4 H160 C92 N20 Cl8 O4.0]'
_cell_volume [2630.5732]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.3823 0.9853 0.6913 1.0
Co Co1 2 0.4081 0.4857 0.6909 1.0
H H2 2 0.0009 0.4767 0.7312 1.0
H H3 2 0.0120 0.9641 0.7547 1.0
H H4 2 0.0138 0.8193 0.8366 1.0
H H5 2 0.0181 0.2810 0.5530 0.643
H H6 2 0.0199 0.5974 0.6553 1.0
H H7 2 0.0209 0.3633 0.9478 1.0
H H8 2 0.0216 0.2300 0.2315 1.0
H H9 2 0.0320 0.1793 0.4068 0.357
H H10 2 0.0328 0.3827 0.5351 0.357
H H11 2 0.0362 0.0241 0.6292 1.0
H H12 2 0.0393 0.0965 0.3009 1.0
H H13 2 0.0435 0.3813 0.5328 0.643
H H14 2 0.0487 0.2818 0.5257 0.357
H H15 2 0.0583 0.2977 0.6629 0.643
H H16 2 0.0639 0.9077 0.1146 1.0
H H17 2 0.0648 0.5792 0.9319 1.0
H H18 2 0.0710 0.6821 0.4041 0.357
H H19 2 0.0808 0.0061 0.0844 1.0
H H20 2 0.0870 0.1931 0.4817 0.357
H H21 2 0.0893 0.5419 0.7659 1.0
H H22 2 0.0990 0.1009 0.4469 0.357
H H23 2 0.1021 0.2821 0.6437 0.357
H H24 2 0.1063 0.3460 0.7850 1.0
H H25 2 0.1089 0.2400 0.0383 1.0
H H26 2 0.1099 0.2396 0.4301 0.643
H H27 2 0.1181 0.7453 0.7969 1.0
H H28 2 0.1252 0.5300 0.6060 1.0
H H29 2 0.1254 0.1861 0.9192 1.0
H H30 2 0.1275 0.7230 0.5873 1.0
H H31 2 0.1322 0.7156 0.1031 1.0
H H32 2 0.1381 0.1439 0.4593 0.643
H H33 2 0.1555 0.9535 0.5982 1.0
H H34 2 0.1675 0.4157 0.8298 1.0
H H35 2 0.1708 0.0771 0.7034 1.0
H H36 2 0.1754 0.3199 0.5370 0.643
H H37 2 0.1847 0.8283 0.6810 1.0
H H38 2 0.1865 0.5022 0.3444 1.0
H H39 2 0.1962 0.9325 0.3156 1.0
H H40 2 0.2052 0.6255 0.2710 1.0
H H41 2 0.2070 0.4084 0.6702 1.0
H H42 2 0.2080 0.1458 0.5870 1.0
H H43 2 0.2103 0.8029 0.3877 1.0
H H44 2 0.2129 0.2123 0.3199 0.643
H H45 2 0.2147 0.9201 0.8068 1.0
H H46 2 0.2182 0.9517 0.0923 1.0
H H47 2 0.2221 0.6591 0.6850 1.0
H H48 2 0.2272 0.6644 0.5251 1.0
H H49 2 0.2399 0.2324 0.3641 0.357
H H50 2 0.2424 0.4184 0.1153 1.0
H H51 2 0.2476 0.9942 0.3705 1.0
H H52 2 0.2504 0.8520 0.4546 1.0
H H53 2 0.2507 0.5145 0.0785 1.0
H H54 2 0.2651 0.2124 0.4389 0.643
H H55 2 0.2691 0.5673 0.3825 1.0
H H56 2 0.2772 0.0529 0.2411 1.0
H H57 2 0.2862 0.2097 0.1034 1.0
H H58 2 0.2895 0.3744 0.4030 1.0
H H59 2 0.2972 0.7354 0.5641 1.0
H H60 2 0.3053 0.7889 0.8203 1.0
H H61 2 0.3106 0.7516 0.2047 1.0
H H62 2 0.3115 0.0721 0.5451 1.0
H H63 2 0.3128 0.2957 0.8251 1.0
H H64 2 0.3139 0.5601 0.2211 1.0
H H65 2 0.3340 0.2924 0.7338 1.0
H H66 2 0.3496 0.7756 0.4155 1.0
H H67 2 0.3524 0.4439 0.4472 1.0
H H68 2 0.3628 0.7438 0.0303 1.0
H H69 2 0.3739 0.1823 0.6526 1.0
H H70 2 0.3826 0.5554 0.5685 1.0
H H71 2 0.3895 0.7890 0.7306 1.0
H H72 2 0.3917 0.4682 0.0917 1.0
H H73 2 0.3935 0.4357 0.2873 1.0
H H74 2 0.3973 0.9818 0.2128 1.0
H H75 2 0.4036 0.6856 0.3056 1.0
H H76 2 0.4065 0.1063 0.3189 1.0
H H77 2 0.4206 0.8560 0.2991 1.0
H H78 2 0.4287 0.7016 0.1432 1.0
H H79 2 0.4374 0.4161 0.8126 1.0
H H80 2 0.4468 0.1749 0.2018 1.0
H H81 2 0.4490 0.8990 0.8393 1.0
H H82 2 0.4502 0.9492 0.4239 1.0
H H83 2 0.4521 0.6831 0.9120 1.0
H H84 2 0.4559 0.1819 0.5625 1.0
H H85 2 0.4754 0.1210 0.0492 1.0
H H86 2 0.4766 0.7717 0.1924 1.0
H H87 2 0.4798 0.6792 0.6503 1.0
H H88 2 0.4938 0.0669 0.9306 1.0
H H89 2 0.4980 0.3219 0.4415 1.0
C C90 2 0.0260 0.3260 0.5630 0.357
C C91 2 0.0458 0.9297 0.7090 1.0
C C92 2 0.0552 0.7923 0.7880 1.0
C C93 2 0.0730 0.3310 0.5593 0.643
C C94 2 0.0756 0.6459 0.0238 1.0
C C95 2 0.0929 0.5074 0.7212 1.0
C C96 2 0.1040 0.1630 0.4340 0.357
C C97 2 0.1101 0.5652 0.6513 1.0
C C98 2 0.1111 0.9874 0.6430 1.0
C C99 2 0.1262 0.9496 0.0794 1.0
C C100 2 0.1271 0.6116 0.9521 1.0
C C101 2 0.1409 0.8580 0.7292 1.0
C C102 2 0.1493 0.9249 0.0005 1.0
C C103 2 0.1657 0.6936 0.0535 1.0
C C104 2 0.1800 0.1931 0.4250 0.643
C C105 2 0.1877 0.2047 0.0159 1.0
C C106 2 0.1886 0.3837 0.7823 1.0
C C107 2 0.1969 0.1724 0.9455 1.0
C C108 2 0.2198 0.6936 0.5726 1.0
C C109 2 0.2315 0.6283 0.6369 1.0
C C110 2 0.2680 0.6241 0.9097 1.0
C C111 2 0.2771 0.5339 0.3366 1.0
C C112 2 0.2811 0.1029 0.5931 1.0
C C113 2 0.2813 0.9588 0.3254 1.0
C C114 2 0.2892 0.8238 0.4063 1.0
C C115 2 0.2924 0.1865 0.0550 1.0
C C116 2 0.2959 0.5940 0.2674 1.0
C C117 2 0.3017 0.4599 0.0779 1.0
C C118 2 0.3026 0.7087 0.0111 1.0
C C119 2 0.3111 0.1197 0.9125 1.0
C C120 2 0.3188 0.5874 0.8362 1.0
C C121 2 0.3208 0.3310 0.7766 1.0
C C122 2 0.3249 0.0840 0.8388 1.0
C C123 2 0.3318 0.4281 0.0016 1.0
C C124 2 0.3450 0.0519 0.7787 1.0
C C125 2 0.3507 0.0165 0.2566 1.0
C C126 2 0.3539 0.5544 0.7776 1.0
C C127 2 0.3555 0.6734 0.9400 1.0
C C128 2 0.3566 0.8254 0.7749 1.0
C C129 2 0.3724 0.4117 0.4000 1.0
C C130 2 0.3771 0.8870 0.3467 1.0
C C131 2 0.4042 0.1346 0.0227 1.0
C C132 2 0.4057 0.1457 0.6083 1.0
C C133 2 0.4069 0.7268 0.1935 1.0
C C134 2 0.4142 0.6575 0.2560 1.0
C C135 2 0.4145 0.1021 0.9525 1.0
C C136 2 0.4805 0.8680 0.7915 1.0
C C137 2 0.4942 0.6418 0.6065 1.0
N N138 2 0.1652 0.9062 0.9393 1.0
N N139 2 0.2113 0.4436 0.7141 1.0
N N140 2 0.2212 0.0419 0.6599 1.0
N N141 2 0.2609 0.8944 0.7568 1.0
N N142 2 0.3545 0.4037 0.9425 1.0
N N143 2 0.3733 0.5810 0.6191 1.0
N N144 2 0.3958 0.4714 0.3312 1.0
N N145 2 0.4447 0.3901 0.7624 1.0
N N146 2 0.4587 0.0713 0.2757 1.0
N N147 2 0.4963 0.9238 0.3738 1.0
Cl Cl148 2 0.0093 0.8152 0.2589 1.0
Cl Cl149 2 0.2600 0.3253 0.2509 1.0
Cl Cl150 2 0.4367 0.9017 0.5849 1.0
Cl Cl151 2 0.4660 0.4002 0.5861 1.0
O O152 2 0.1260 0.3220 0.6094 0.357
O O153 2 0.2420 0.1838 0.3860 0.357
O O154 2 0.0492 0.3441 0.6388 0.643
O O155 2 0.2181 0.1695 0.3497 0.643
]
|
[0.313,0.317,0.308,0.308,0.362,0.408,0.407,0.369,0.498,0.315,0.496,0.436,0.501,0.162,0.519,0.313,0.28,0.284,0.266,0.331,1.0,0.844,0.742,0.49,0.476,0.415,0.41,0.404,0.394,0.353,0.351,0.342,0.336,0.335,0.316,0.31,0.309,0.305,0.303,0.3]
|
COD
|
2103680
|
C8H12CuN6O8
|
data_[Cu2H24C16N12O16]
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 [P2_1/c]
_cell_length_a [7.5358]
_cell_length_b [14.1050]
_cell_length_c [7.1658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12C8(N3O4)2]
_chemical_formula_sum '[Cu2 H24 C16 N12 O16]'
_cell_volume [694.0576]
_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 0.5000 1.0
H H1 4 0.0330 0.6170 0.7800 1.0
H H2 4 0.0870 0.6960 0.1500 1.0
H H3 4 0.1420 0.5470 0.7630 1.0
H H4 4 0.3750 0.1650 0.9430 1.0
H H5 4 0.3850 0.0630 0.5590 1.0
H H6 4 0.4510 0.6950 0.9520 1.0
C C7 4 0.0413 0.1962 0.3916 1.0
C C8 4 0.3147 0.2199 0.9443 1.0
C C9 4 0.3329 0.1179 0.5257 1.0
C C10 4 0.4285 0.2001 0.5176 1.0
N N11 4 0.1213 0.2221 0.8780 1.0
N N12 4 0.1397 0.1162 0.4658 1.0
N N13 4 0.2672 0.5499 0.4848 1.0
O O14 4 0.1170 0.5770 0.8502 1.0
O O15 4 0.2541 0.0115 0.1024 1.0
O O16 4 0.2676 0.6351 0.5284 1.0
O O17 4 0.2808 0.5260 0.3227 1.0
]
|
[0.303,0.285,0.718,0.288,0.212,0.07,0.572,0.561,0.329,0.847,0.443,0.592,0.859,0.174,0.258,0.437,0.536,0.865,0.386,0.643,1.0,0.741,0.619,0.498,0.461,0.378,0.366,0.328,0.325,0.316,0.298,0.296,0.275,0.27,0.269,0.262,0.228,0.228,0.206,0.205]
|
COD
|
2223322
|
C7H10N2O2S
|
data_[H40C28S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8730]
_cell_length_b [9.1510]
_cell_length_c [10.4080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C7S(NO)2]
_chemical_formula_sum '[H40 C28 S4 N8 O8]'
_cell_volume [854.3821]
_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 0.0426 0.2010 0.3924 1.0
H H1 4 0.0514 0.6707 0.2598 1.0
H H2 4 0.1391 0.0185 0.1450 1.0
H H3 4 0.1724 0.6640 0.9807 1.0
H H4 4 0.2205 0.5053 0.9611 1.0
H H5 4 0.2229 0.5529 0.1067 1.0
H H6 4 0.2566 0.5867 0.6510 1.0
H H7 4 0.3457 0.6920 0.4429 1.0
H H8 4 0.4098 0.1121 0.9727 1.0
H H9 4 0.4779 0.0362 0.7031 1.0
C C10 4 0.2390 0.5849 0.0263 1.0
C C11 4 0.3186 0.2246 0.3318 1.0
C C12 4 0.3488 0.0922 0.2793 1.0
C C13 4 0.3893 0.6331 0.0718 1.0
C C14 4 0.4213 0.7433 0.5141 1.0
C C15 4 0.4324 0.1967 0.9361 1.0
C C16 4 0.4979 0.0499 0.3300 1.0
S S17 4 0.1394 0.1982 0.7621 1.0
N N18 4 0.0260 0.2104 0.3048 1.0
N N19 4 0.2315 0.5060 0.6773 1.0
O O20 4 0.0800 0.2040 0.6109 1.0
O O21 4 0.1511 0.0560 0.8246 1.0
]
|
[0.295,0.436,0.38,0.301,0.235,0.242,0.208,0.596,0.235,0.153,0.405,0.434,0.22,0.274,0.526,0.392,0.344,0.309,0.712,0.861,1.0,0.697,0.446,0.437,0.429,0.409,0.306,0.299,0.291,0.29,0.288,0.266,0.264,0.26,0.259,0.217,0.214,0.205,0.204,0.177]
|
COD
|
1544769
|
C12H14N2O4
|
data_[H28C24N4O8]
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 [7.4670]
_cell_length_b [8.8307]
_cell_length_c [10.5426]
_cell_angle_alpha [106.8330]
_cell_angle_beta [108.5570]
_cell_angle_gamma [99.4200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C6NO2]
_chemical_formula_sum '[H28 C24 N4 O8]'
_cell_volume [605.1963]
_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 0.0055 0.8581 0.5979 1.0
H H1 2 0.0495 0.4230 0.8629 1.0
H H2 2 0.0635 0.7160 0.2907 1.0
H H3 2 0.0882 0.3251 0.5100 1.0
H H4 2 0.0959 0.8210 0.1199 1.0
H H5 2 0.1567 0.9179 0.8704 1.0
H H6 2 0.1639 0.1838 0.5514 1.0
H H7 2 0.1840 0.6800 0.0601 1.0
H H8 2 0.2789 0.6658 0.6263 1.0
H H9 2 0.3031 0.8152 0.2139 1.0
H H10 2 0.3247 0.1125 0.8001 1.0
H H11 2 0.3660 0.0758 0.4674 1.0
H H12 2 0.4969 0.5358 0.7054 1.0
H H13 2 0.4995 0.3759 0.0209 1.0
C C14 2 0.0794 0.6467 0.2072 1.0
C C15 2 0.1141 0.2216 0.4740 1.0
C C16 2 0.1410 0.4354 0.2990 1.0
C C17 2 0.1739 0.7498 0.1448 1.0
C C18 2 0.2310 0.0255 0.9301 1.0
C C19 2 0.2635 0.2432 0.4091 1.0
C C20 2 0.2814 0.3413 0.3343 1.0
C C21 2 0.3228 0.1305 0.8910 1.0
C C22 2 0.3761 0.2519 0.1205 1.0
C C23 2 0.4204 0.2791 0.0151 1.0
C C24 2 0.4345 0.8278 0.5882 1.0
C C25 2 0.4459 0.3487 0.2779 1.0
N N26 2 0.3941 0.1513 0.4348 1.0
N N27 2 0.3989 0.7096 0.6409 1.0
O O28 2 0.0179 0.5824 0.6905 1.0
O O29 2 0.2062 0.5460 0.2482 1.0
O O30 2 0.2592 0.0954 0.0713 1.0
O O31 2 0.3204 0.9092 0.5561 1.0
]
|
[0.281,0.276,0.281,0.383,0.214,0.189,0.282,0.142,0.128,0.246,0.556,0.445,0.577,0.255,0.556,0.324,0.348,0.41,0.521,0.52,1.0,0.388,0.307,0.26,0.24,0.206,0.186,0.169,0.165,0.157,0.144,0.14,0.134,0.12,0.117,0.105,0.105,0.095,0.092,0.091]
|
COD
|
2204811
|
C31H44N2NiO4S2
|
data_[Ni4H176C124S8N8O16]
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
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 [28.3520]
_cell_length_b [9.1532]
_cell_length_c [12.1556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH44C31S2(NO2)2]
_chemical_formula_sum '[Ni4 H176 C124 S8 N8 O16]'
_cell_volume [3083.5321]
_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
[
Ni Ni0 4 0.0000 0.0358 0.2500 1.0
H H1 8 0.0158 0.2989 0.9226 1.0
H H2 8 0.0268 0.3996 0.7386 1.0
H H3 8 0.0434 0.1973 0.5382 1.0
H H4 8 0.0507 0.2103 0.8582 1.0
H H5 8 0.0688 0.4277 0.4120 1.0
H H6 8 0.0986 0.4228 0.9204 1.0
H H7 8 0.1095 0.3925 0.2118 1.0
H H8 8 0.1125 0.1428 0.4818 1.0
H H9 8 0.1253 0.4287 0.4670 1.0
H H10 8 0.1503 0.3468 0.6651 1.0
H H11 8 0.1520 0.1779 0.3472 1.0
H H12 8 0.1592 0.0799 0.7772 1.0
H H13 8 0.1652 0.4318 0.7824 1.0
H H14 8 0.1764 0.2519 0.0289 1.0
H H15 8 0.1883 0.2296 0.4598 1.0
H H16 8 0.1943 0.1942 0.8537 1.0
H H17 8 0.2057 0.3867 0.7146 1.0
H H18 8 0.2086 0.1892 0.3504 1.0
H H19 8 0.2164 0.0628 0.7941 1.0
H H20 8 0.2344 0.4809 0.5229 1.0
H H21 8 0.2407 0.0535 0.5807 1.0
H H22 8 0.2448 0.1116 0.0404 1.0
C C23 8 0.0169 0.2415 0.8541 1.0
C C24 8 0.0443 0.1128 0.5840 1.0
C C25 8 0.0787 0.1434 0.1114 1.0
C C26 8 0.0790 0.0017 0.5706 1.0
C C27 8 0.0952 0.4842 0.4578 1.0
C C28 8 0.1142 0.0464 0.5113 1.0
C C29 8 0.1160 0.2375 0.0921 1.0
C C30 8 0.1180 0.3942 0.1360 1.0
C C31 8 0.1512 0.1872 0.0375 1.0
C C32 8 0.1512 0.0449 0.9943 1.0
C C33 8 0.1723 0.4196 0.7073 1.0
C C34 8 0.1844 0.1650 0.3942 1.0
C C35 8 0.1901 0.0918 0.8304 1.0
C C36 8 0.1909 0.0047 0.4340 1.0
C C37 8 0.2399 0.0099 0.0154 1.0
C C38 4 0.0000 0.3360 0.7500 1.0
S S39 8 0.0341 0.2132 0.1767 1.0
N N40 8 0.0145 0.1109 0.6508 1.0
O O41 8 0.0847 0.4884 0.0652 1.0
O O42 8 0.1659 0.4450 0.1494 1.0
]
|
[0.956,0.587,0.678,0.577,0.291,0.39,0.529,0.286,0.433,0.753,0.821,0.166,0.595,0.77,0.911,0.56,0.305,0.915,0.869,0.744,1.0,0.667,0.66,0.558,0.483,0.449,0.401,0.362,0.362,0.324,0.311,0.299,0.282,0.282,0.267,0.26,0.257,0.256,0.253,0.245]
|
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