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
|
2234750
|
C14H14N2O5
|
data_[H56C56N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8289]
_cell_length_b [7.0433]
_cell_length_c [26.6180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C14N2O5]
_chemical_formula_sum '[H56 C56 N8 O20]'
_cell_volume [1279.2093]
_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 0.0251 0.3191 0.7460 1.0
H H1 2 0.0560 0.9252 0.8608 1.0
H H2 2 0.0580 0.9598 0.4870 1.0
H H3 2 0.1037 0.7421 0.1621 1.0
H H4 2 0.1038 0.5564 0.7002 1.0
H H5 2 0.1235 0.4525 0.2926 1.0
H H6 2 0.1343 0.4251 0.0689 1.0
H H7 2 0.1813 0.4820 0.9848 1.0
H H8 2 0.1843 0.1079 0.2030 1.0
H H9 2 0.1857 0.4294 0.5757 1.0
H H10 2 0.2165 0.5247 0.2427 1.0
H H11 2 0.2294 0.0712 0.1123 1.0
H H12 2 0.2410 0.1477 0.3086 1.0
H H13 2 0.2468 0.6073 0.7964 1.0
H H14 2 0.2651 0.2069 0.6362 1.0
H H15 2 0.2702 0.9122 0.2230 1.0
H H16 2 0.3006 0.9032 0.7142 1.0
H H17 2 0.3075 0.3927 0.7893 1.0
H H18 2 0.3100 0.2577 0.4108 1.0
H H19 2 0.3196 0.7868 0.4442 1.0
H H20 2 0.3423 0.0391 0.0195 1.0
H H21 2 0.3879 0.8941 0.6603 1.0
H H22 2 0.4138 0.1998 0.7291 1.0
H H23 2 0.4179 0.8645 0.0929 1.0
H H24 2 0.4283 0.2825 0.2498 1.0
H H25 2 0.4302 0.5197 0.6722 1.0
H H26 2 0.4452 0.7371 0.5268 1.0
H H27 2 0.4657 0.5303 0.0504 1.0
C C28 2 0.0001 0.9452 0.9350 1.0
C C29 2 0.0161 0.4615 0.9254 1.0
C C30 2 0.0236 0.4485 0.7595 1.0
C C31 2 0.0493 0.4734 0.9750 1.0
C C32 2 0.0645 0.4121 0.5056 1.0
C C33 2 0.0835 0.9754 0.9831 1.0
C C34 2 0.0897 0.8801 0.1589 1.0
C C35 2 0.1040 0.3571 0.4569 1.0
C C36 2 0.1129 0.9445 0.8927 1.0
C C37 2 0.1555 0.9745 0.2080 1.0
C C38 2 0.1692 0.9455 0.1082 1.0
C C39 2 0.1863 0.4727 0.8918 1.0
C C40 2 0.2005 0.4771 0.7969 1.0
C C41 2 0.2104 0.3945 0.5429 1.0
C C42 2 0.2441 0.4930 0.2778 1.0
C C43 2 0.2713 0.7047 0.3522 1.0
C C44 2 0.2851 0.0122 0.9879 1.0
C C45 2 0.2860 0.2915 0.4438 1.0
C C46 2 0.3123 0.9734 0.8996 1.0
C C47 2 0.3793 0.2681 0.6527 1.0
C C48 2 0.3952 0.3245 0.5314 1.0
C C49 2 0.4000 0.0089 0.9462 1.0
C C50 2 0.4024 0.3360 0.2828 1.0
C C51 2 0.4137 0.9340 0.6948 1.0
C C52 2 0.4305 0.2780 0.4813 1.0
C C53 2 0.4442 0.7916 0.4313 1.0
C C54 2 0.4510 0.7677 0.3817 1.0
C C55 2 0.4561 0.1466 0.6973 1.0
N N56 2 0.0550 0.8612 0.5818 1.0
N N57 2 0.1184 0.4299 0.8451 1.0
N N58 2 0.3295 0.6551 0.3050 1.0
N N59 2 0.4338 0.9640 0.8555 1.0
O O60 2 0.0174 0.5812 0.7196 1.0
O O61 2 0.0292 0.7799 0.6218 1.0
O O62 2 0.1046 0.6938 0.3669 1.0
O O63 2 0.2084 0.9424 0.5719 1.0
O O64 2 0.3085 0.8166 0.0905 1.0
O O65 2 0.3297 0.4570 0.6679 1.0
O O66 2 0.3500 0.1886 0.3168 1.0
O O67 2 0.3542 0.9992 0.8142 1.0
O O68 2 0.3558 0.5191 0.9037 1.0
O O69 2 0.3932 0.4194 0.1386 1.0
]
|
[0.281,0.283,0.205,0.205,0.303,0.216,0.216,0.33,0.458,0.33,0.576,0.439,0.185,0.428,0.318,0.227,0.227,0.633,0.44,0.324,1.0,0.901,0.441,0.427,0.397,0.328,0.32,0.306,0.304,0.299,0.277,0.27,0.269,0.266,0.229,0.196,0.196,0.193,0.192,0.188]
|
COD
|
2201813
|
C11H20N2O4
|
data_[H40C22N4O8]
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 [6.9344]
_cell_length_b [7.5439]
_cell_length_c [12.1650]
_cell_angle_alpha [100.3860]
_cell_angle_beta [104.3670]
_cell_angle_gamma [105.5280]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C11(NO2)2]
_chemical_formula_sum '[H40 C22 N4 O8]'
_cell_volume [572.8525]
_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 0.0113 0.5441 0.2319 1.0
H H1 2 0.0619 0.6820 0.7864 1.0
H H2 2 0.0656 0.2223 0.4707 1.0
H H3 2 0.0664 0.5958 0.8976 1.0
H H4 2 0.1271 0.2038 0.0538 1.0
H H5 2 0.1461 0.7425 0.1455 1.0
H H6 2 0.1481 0.1412 0.1740 1.0
H H7 2 0.1499 0.2329 0.6693 1.0
H H8 2 0.1765 0.5303 0.6121 1.0
H H9 2 0.2370 0.1211 0.4570 1.0
H H10 2 0.2422 0.3104 0.4142 1.0
H H11 2 0.2867 0.9963 0.5888 1.0
H H12 2 0.2878 0.5131 0.0594 1.0
H H13 2 0.3247 0.0282 0.9213 1.0
H H14 2 0.3390 0.6008 0.5433 1.0
H H15 2 0.3549 0.2324 0.1404 1.0
H H16 2 0.3720 0.7110 0.3868 1.0
H H17 2 0.3783 0.0071 0.3039 1.0
H H18 2 0.3874 0.5072 0.8233 1.0
H H19 2 0.4218 0.6331 0.6828 1.0
C C20 2 0.0093 0.4228 0.1853 1.0
C C21 2 0.2127 0.2440 0.4734 1.0
C C22 2 0.2128 0.2350 0.1364 1.0
C C23 2 0.3007 0.7623 0.1700 1.0
C C24 2 0.3048 0.2662 0.6819 1.0
C C25 2 0.3198 0.5467 0.6088 1.0
C C26 2 0.3372 0.5683 0.1466 1.0
C C27 2 0.3587 0.0799 0.6709 1.0
C C28 2 0.3827 0.0991 0.8684 1.0
C C29 2 0.4034 0.8818 0.2984 1.0
C C30 2 0.4212 0.3857 0.8106 1.0
N N31 2 0.2254 0.4261 0.1976 1.0
N N32 2 0.3530 0.3613 0.5912 1.0
O O33 2 0.2836 0.9843 0.7525 1.0
O O34 2 0.3185 0.7953 0.3778 1.0
O O35 2 0.3380 0.2712 0.8829 1.0
O O36 2 0.3987 0.8684 0.0982 1.0
]
|
[0.187,0.588,0.155,0.561,0.286,0.5,0.475,0.312,0.253,0.434,0.35,0.399,0.453,0.557,0.478,0.197,0.183,0.329,0.427,0.173,1.0,0.919,0.832,0.775,0.714,0.691,0.688,0.662,0.618,0.608,0.582,0.525,0.497,0.489,0.469,0.465,0.462,0.444,0.413,0.409]
|
COD
|
2224272
|
C14H14N2O2
|
data_[H112C112N16O16]
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-42_1c]
_cell_length_a [13.7343]
_cell_length_b [13.7343]
_cell_length_c [12.8253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [H7C7NO]
_chemical_formula_sum '[H112 C112 N16 O16]'
_cell_volume [2419.2491]
_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 0.0113 0.8786 0.0446 1.0
H H1 8 0.0413 0.1452 0.4051 1.0
H H2 8 0.0555 0.5750 0.2357 1.0
H H3 8 0.0718 0.6902 0.5099 1.0
H H4 8 0.0750 0.3750 0.1910 1.0
H H5 8 0.0937 0.6670 0.7056 1.0
H H6 8 0.0974 0.6837 0.2325 1.0
H H7 8 0.1108 0.1919 0.9229 1.0
H H8 8 0.1210 0.3510 0.8825 1.0
H H9 8 0.1253 0.6425 0.9392 1.0
H H10 8 0.1343 0.1360 0.5648 1.0
H H11 8 0.1360 0.8559 0.8902 1.0
H H12 8 0.1495 0.8286 0.7094 1.0
H H13 8 0.1871 0.6960 0.5261 1.0
C C14 8 0.0017 0.8739 0.1177 1.0
C C15 8 0.0300 0.1403 0.3323 1.0
C C16 8 0.0663 0.8694 0.2946 1.0
C C17 8 0.0726 0.6270 0.0869 1.0
C C18 8 0.0832 0.8764 0.1857 1.0
C C19 8 0.0904 0.1350 0.1564 1.0
C C20 8 0.1006 0.6192 0.2001 1.0
C C21 8 0.1069 0.1427 0.2647 1.0
C C22 8 0.1164 0.1801 0.8502 1.0
C C23 8 0.1172 0.2577 0.7829 1.0
C C24 8 0.1249 0.2417 0.6730 1.0
C C25 8 0.1299 0.3190 0.5911 1.0
C C26 8 0.1304 0.1472 0.6378 1.0
C C27 8 0.1326 0.6529 0.5088 1.0
N N28 8 0.0140 0.3692 0.0508 1.0
N N29 8 0.0883 0.3751 0.1238 1.0
O O30 8 0.1099 0.3514 0.8178 1.0
O O31 8 0.1380 0.2968 0.4982 1.0
]
|
[0.288,0.297,0.592,0.437,0.162,0.143,0.178,0.597,0.16,0.944,0.424,0.462,0.317,0.519,0.323,0.307,0.178,0.84,0.271,0.265,1.0,0.244,0.17,0.088,0.081,0.078,0.071,0.069,0.06,0.047,0.046,0.04,0.037,0.036,0.035,0.034,0.034,0.033,0.033,0.033]
|
COD
|
2242535
|
C21H14N4O2
|
data_[H112C168N32O16]
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 [8.7657]
_cell_length_b [27.2850]
_cell_length_c [14.6938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C21(N2O)2]
_chemical_formula_sum '[H112 C168 N32 O16]'
_cell_volume [3514.3474]
_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 0.0211 0.1462 0.5367 1.0
H H1 8 0.0399 0.0647 0.1013 1.0
H H2 8 0.0405 0.6582 0.8128 1.0
H H3 8 0.0443 0.0214 0.3606 1.0
H H4 8 0.0637 0.1098 0.7999 1.0
H H5 8 0.0971 0.6330 0.3586 1.0
H H6 8 0.0980 0.5893 0.0997 1.0
H H7 8 0.0984 0.1749 0.3215 1.0
H H8 8 0.1750 0.0100 0.9795 1.0
H H9 8 0.1874 0.2369 0.1468 1.0
H H10 8 0.1900 0.0861 0.4944 1.0
H H11 8 0.2001 0.6943 0.5885 1.0
H H12 8 0.2056 0.0581 0.9723 1.0
H H13 8 0.2410 0.5295 0.8227 1.0
C C14 8 0.0139 0.0697 0.1619 1.0
C C15 8 0.0159 0.0439 0.3161 1.0
C C16 8 0.0165 0.2178 0.9046 1.0
C C17 8 0.0277 0.1335 0.6718 1.0
C C18 8 0.0384 0.2011 0.3403 1.0
C C19 8 0.0589 0.0361 0.2267 1.0
C C20 8 0.0650 0.1263 0.5809 1.0
C C21 8 0.0683 0.5845 0.1598 1.0
C C22 8 0.0683 0.6105 0.3144 1.0
C C23 8 0.0863 0.1758 0.9455 1.0
C C24 8 0.0891 0.1050 0.7391 1.0
C C25 8 0.1055 0.2427 0.3761 1.0
C C26 8 0.1078 0.6178 0.2255 1.0
C C27 8 0.1179 0.6988 0.1672 1.0
C C28 8 0.1397 0.7208 0.6057 1.0
C C29 8 0.1515 0.5062 0.7002 1.0
C C30 8 0.1650 0.0905 0.5554 1.0
C C31 8 0.1905 0.0688 0.7130 1.0
C C32 8 0.2071 0.7383 0.1407 1.0
C C33 8 0.2289 0.0608 0.6223 1.0
C C34 8 0.2314 0.7451 0.3824 1.0
N N35 8 0.1021 0.7465 0.3861 1.0
N N36 8 0.1421 0.1427 0.9787 1.0
N N37 8 0.1722 0.5213 0.6154 1.0
N N38 8 0.2309 0.5337 0.7610 1.0
O O39 8 0.1937 0.6595 0.2021 1.0
O O40 8 0.2249 0.0306 0.9479 1.0
]
|
[0.072,0.355,0.197,0.306,0.305,0.225,0.471,0.41,0.172,0.434,0.353,0.144,0.183,0.242,0.407,0.152,0.133,0.255,0.303,0.551,1.0,0.949,0.835,0.792,0.638,0.625,0.623,0.594,0.567,0.478,0.459,0.459,0.366,0.352,0.344,0.339,0.336,0.28,0.274,0.221]
|
COD
|
2230968
|
C12H21Cl2NaO8S2
|
data_[Na4H84C48.0S8Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4455]
_cell_length_b [15.7870]
_cell_length_c [16.7780]
_cell_angle_alpha [110.8540]
_cell_angle_beta [99.5300]
_cell_angle_gamma [100.7600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH21C12S2(ClO4)2]
_chemical_formula_sum '[Na4 H84 C48.0 S8 Cl8 O32]'
_cell_volume [1987.0250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1497 0.2871 0.4582 1.0
Na Na1 2 0.4195 0.7087 0.0272 1.0
H H2 2 0.0079 0.6236 0.9029 0.45
H H3 2 0.0304 0.7241 0.3621 1.0
H H4 2 0.0341 0.5669 0.3415 1.0
H H5 2 0.0360 0.8637 0.4469 1.0
H H6 2 0.0396 0.6397 0.0789 0.45
H H7 2 0.0449 0.4577 0.1036 0.55
H H8 2 0.0478 0.8348 0.1118 0.55
H H9 2 0.0516 0.9780 0.5668 1.0
H H10 2 0.0587 0.8140 0.0141 0.55
H H11 2 0.0607 0.5329 0.9770 0.55
H H12 2 0.0624 0.3067 0.9631 0.45
H H13 2 0.0700 0.6813 0.0929 0.55
H H14 2 0.0751 0.4565 0.0693 0.45
H H15 2 0.0780 0.5987 0.4446 1.0
H H16 2 0.0829 0.3278 0.9809 0.55
H H17 2 0.0995 0.4656 0.8447 0.45
H H18 2 0.1151 0.8427 0.0315 0.45
H H19 2 0.1296 0.8670 0.1319 0.45
H H20 2 0.1342 0.4425 0.8582 0.55
H H21 2 0.1584 0.5225 0.8222 0.55
H H22 2 0.1623 0.9586 0.7831 1.0
H H23 2 0.1663 0.9431 0.6244 1.0
H H24 2 0.1694 0.0127 0.3588 1.0
H H25 2 0.1701 0.5613 0.8383 0.45
H H26 2 0.1839 0.4991 0.5603 1.0
H H27 2 0.2082 0.7197 0.4040 1.0
H H28 2 0.2216 0.8888 0.4997 1.0
H H29 2 0.2289 0.5378 0.6641 1.0
H H30 2 0.2321 0.0718 0.4612 1.0
H H31 2 0.2451 0.2301 0.1038 0.55
H H32 2 0.2470 0.2759 0.1252 0.45
H H33 2 0.2498 0.7799 0.2661 1.0
H H34 2 0.2498 0.9193 0.0412 0.55
H H35 2 0.2542 0.1351 0.9609 0.55
H H36 2 0.2735 0.1097 0.0441 0.45
H H37 2 0.2998 0.0873 0.0265 0.55
H H38 2 0.3149 0.1438 0.3357 1.0
H H39 2 0.3202 0.9649 0.1444 0.55
H H40 2 0.3372 0.3996 0.0814 0.45
H H41 2 0.3506 0.4553 0.8101 0.45
H H42 2 0.3562 0.9698 0.1192 0.45
H H43 2 0.3566 0.5690 0.4706 1.0
H H44 2 0.3580 0.0924 0.9088 0.45
H H45 2 0.3789 0.7299 0.5485 1.0
H H46 2 0.3842 0.4106 0.1812 0.55
H H47 2 0.3974 0.4829 0.9140 0.45
H H48 2 0.4062 0.4367 0.1845 0.45
H H49 2 0.4106 0.6243 0.4136 1.0
H H50 2 0.4160 0.0242 0.9501 0.45
H H51 2 0.4263 0.4735 0.8345 0.55
H H52 2 0.4294 0.9021 0.1564 0.45
H H53 2 0.4315 0.2349 0.1398 0.55
H H54 2 0.4322 0.2866 0.1708 0.45
H H55 2 0.4324 0.0765 0.8696 0.55
H H56 2 0.4395 0.1080 0.3884 1.0
H H57 2 0.4415 0.6131 0.8089 0.55
H H58 2 0.4417 0.4680 0.0757 0.55
H H59 2 0.4567 0.4683 0.6603 1.0
H H60 2 0.4623 0.0153 0.9237 0.55
H H61 2 0.4639 0.1491 0.0945 0.45
H H62 2 0.4787 0.5441 0.6194 1.0
H H63 2 0.4837 0.2992 0.3990 1.0
C C64 2 0.0191 0.5974 0.9471 0.45
C C65 2 0.0214 0.6108 0.3962 1.0
C C66 2 0.0360 0.6702 0.0379 0.45
C C67 2 0.0370 0.6956 0.0419 0.55
C C68 2 0.0670 0.5589 0.9328 0.55
C C69 2 0.0696 0.9225 0.5753 1.0
C C70 2 0.0934 0.7106 0.4079 1.0
C C71 2 0.0940 0.8002 0.0651 0.55
C C72 2 0.1070 0.8635 0.4985 1.0
C C73 2 0.1165 0.9138 0.8028 1.0
C C74 2 0.1696 0.5100 0.8752 0.55
C C75 2 0.1712 0.8406 0.7881 1.0
C C76 2 0.1810 0.8418 0.0842 0.45
C C77 2 0.1880 0.5239 0.8724 0.45
C C78 2 0.2015 0.0758 0.4046 1.0
C C79 2 0.2332 0.4879 0.6108 1.0
C C80 2 0.3223 0.9154 0.0903 0.55
C C81 2 0.3349 0.1412 0.0124 0.55
C C82 2 0.3369 0.7516 0.2673 1.0
C C83 2 0.3475 0.1367 0.3907 1.0
C C84 2 0.3517 0.2311 0.0891 0.55
C C85 2 0.3520 0.5008 0.8673 0.45
C C86 2 0.3570 0.9050 0.1066 0.45
C C87 2 0.3620 0.2922 0.1220 0.45
C C88 2 0.3820 0.1423 0.0431 0.45
C C89 2 0.4105 0.4838 0.6120 1.0
C C90 2 0.4106 0.3922 0.1280 0.45
C C91 2 0.4276 0.0896 0.9594 0.45
C C92 2 0.4451 0.6160 0.4678 1.0
C C93 2 0.4652 0.5345 0.8836 0.55
C C94 2 0.4700 0.3941 0.1513 0.55
C C95 2 0.4793 0.7085 0.5467 1.0
C C96 2 0.4825 0.7986 0.3064 1.0
C C97 2 0.4963 0.9246 0.0793 0.55
S S98 2 0.0923 0.3422 0.2973 1.0
S S99 2 0.1049 0.7466 0.8167 1.0
S S100 2 0.2381 0.2126 0.7825 1.0
S S101 2 0.3336 0.2343 0.6791 1.0
Cl Cl102 2 0.0369 0.0669 0.1430 1.0
Cl Cl103 2 0.3026 0.6303 0.2147 1.0
Cl Cl104 2 0.3367 0.8370 0.7359 1.0
Cl Cl105 2 0.4928 0.9230 0.3631 1.0
O O106 2 0.0179 0.3630 0.3716 1.0
O O107 2 0.0689 0.1173 0.4015 1.0
O O108 2 0.0849 0.7708 0.4913 1.0
O O109 2 0.0893 0.2409 0.7701 1.0
O O110 2 0.1194 0.6567 0.9765 0.55
O O111 2 0.1432 0.4189 0.2724 1.0
O O112 2 0.1483 0.3996 0.6056 1.0
O O113 2 0.1718 0.5736 0.9592 0.45
O O114 2 0.1780 0.7483 0.0702 0.45
O O115 2 0.2101 0.2893 0.3038 1.0
O O116 2 0.2177 0.1163 0.7663 1.0
O O117 2 0.2698 0.8252 0.0932 0.55
O O118 2 0.3358 0.5472 0.9268 0.55
O O119 2 0.3597 0.2733 0.8616 1.0
O O120 2 0.3803 0.2310 0.0416 0.45
O O121 2 0.3958 0.2259 0.4629 1.0
O O122 2 0.4038 0.3119 0.0723 0.55
O O123 2 0.4050 0.8633 0.0263 0.45
O O124 2 0.4074 0.4133 0.5304 1.0
O O125 2 0.4249 0.5942 0.8817 0.45
O O126 2 0.4955 0.1478 0.9969 0.55
]
|
[0.241,0.234,0.293,0.306,0.25,0.232,0.307,0.261,0.248,0.138,0.27,0.138,0.277,0.261,0.31,0.303,0.422,0.36,0.523,0.256,1.0,0.779,0.672,0.62,0.607,0.48,0.43,0.427,0.356,0.345,0.316,0.314,0.302,0.239,0.225,0.224,0.214,0.179,0.177,0.171]
|
COD
|
2237981
|
C21H24NO3PS
|
data_[P2H48C42S2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [9.3696]
_cell_length_b [10.3141]
_cell_length_c [11.7579]
_cell_angle_alpha [68.6650]
_cell_angle_beta [78.1800]
_cell_angle_gamma [70.6300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH24C21SNO3]
_chemical_formula_sum '[P2 H48 C42 S2 N2 O6]'
_cell_volume [993.9016]
_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 0.2809 0.3153 0.4420 1.0
H H1 2 0.0074 0.3155 0.9676 1.0
H H2 2 0.0137 0.9262 0.9060 1.0
H H3 2 0.0477 0.3150 0.3165 1.0
H H4 2 0.0516 0.8904 0.6336 1.0
H H5 2 0.0532 0.0690 0.8195 1.0
H H6 2 0.0573 0.9897 0.2194 1.0
H H7 2 0.0755 0.5250 0.8552 1.0
H H8 2 0.0780 0.3597 0.5819 1.0
H H9 2 0.1739 0.4682 0.5557 1.0
H H10 2 0.1790 0.1272 0.4879 1.0
H H11 2 0.1810 0.7391 0.0910 1.0
H H12 2 0.2302 0.3082 0.6423 1.0
H H13 2 0.2648 0.1639 0.1377 1.0
H H14 2 0.3034 0.5823 0.2640 1.0
H H15 2 0.3114 0.3885 0.0639 1.0
H H16 2 0.3162 0.0259 0.0092 1.0
H H17 2 0.3235 0.8684 0.8658 1.0
H H18 2 0.3259 0.1069 0.3966 1.0
H H19 2 0.3397 0.0699 0.5363 1.0
H H20 2 0.4058 0.1117 0.8077 1.0
H H21 2 0.4239 0.4664 0.8713 1.0
H H22 2 0.4700 0.3680 0.4690 1.0
H H23 2 0.4703 0.3314 0.7366 1.0
H H24 2 0.4706 0.2572 0.2345 1.0
C C25 2 0.0010 0.4957 0.1685 1.0
C C26 2 0.0315 0.9832 0.8222 1.0
C C27 2 0.0415 0.6213 0.1016 1.0
C C28 2 0.0745 0.4000 0.2715 1.0
C C29 2 0.1479 0.8627 0.6592 1.0
C C30 2 0.1545 0.6542 0.1366 1.0
C C31 2 0.1647 0.8956 0.7600 1.0
C C32 2 0.1791 0.3690 0.5702 1.0
C C33 2 0.1885 0.4326 0.3068 1.0
C C34 2 0.2283 0.5602 0.2399 1.0
C C35 2 0.2717 0.7895 0.5959 1.0
C C36 2 0.2814 0.1340 0.4688 1.0
C C37 2 0.3049 0.1981 0.0570 1.0
C C38 2 0.3096 0.8490 0.7982 1.0
C C39 2 0.3349 0.1161 0.9793 1.0
C C40 2 0.3353 0.3315 0.0132 1.0
C C41 2 0.3915 0.1653 0.8599 1.0
C C42 2 0.3989 0.3793 0.8979 1.0
C C43 2 0.4176 0.7457 0.6343 1.0
C C44 2 0.4280 0.2978 0.8167 1.0
C C45 2 0.4340 0.7742 0.7372 1.0
S S46 2 0.2446 0.7659 0.4595 1.0
N N47 2 0.4545 0.3249 0.4308 1.0
O O48 2 0.0854 0.7715 0.4701 1.0
O O49 2 0.2871 0.8830 0.3594 1.0
O O50 2 0.3468 0.6227 0.4615 1.0
]
|
[0.232,0.275,0.34,0.183,0.25,0.355,0.427,0.258,0.214,0.436,0.463,0.431,0.342,0.307,0.222,0.224,0.456,0.247,0.416,0.272,1.0,0.923,0.831,0.759,0.717,0.714,0.71,0.646,0.531,0.446,0.407,0.387,0.378,0.373,0.363,0.341,0.34,0.337,0.333,0.319]
|
COD
|
2215619
|
C7H14O2
|
data_[H112C56O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.2290]
_cell_length_b [20.0750]
_cell_length_c [10.1290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C7O2]
_chemical_formula_sum '[H112 C56 O16]'
_cell_volume [1469.9425]
_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 0.0078 0.5891 0.8399 1.0
H H1 8 0.0317 0.7476 0.4801 1.0
H H2 8 0.0852 0.1898 0.3554 1.0
H H3 8 0.0979 0.5369 0.0705 1.0
H H4 8 0.0996 0.7038 0.7628 1.0
H H5 8 0.1020 0.5124 0.3852 1.0
H H6 8 0.1108 0.0928 0.9151 1.0
H H7 8 0.1117 0.1261 0.4479 1.0
H H8 8 0.1304 0.2118 0.5907 1.0
H H9 8 0.1420 0.6276 0.2229 1.0
H H10 8 0.1714 0.5978 0.7351 1.0
H H11 8 0.1810 0.0249 0.2133 1.0
H H12 8 0.2451 0.1662 0.1110 1.0
H H13 8 0.2451 0.1972 0.8739 1.0
C C14 8 0.0074 0.2074 0.5486 1.0
C C15 8 0.0268 0.1632 0.4265 1.0
C C16 8 0.1295 0.6824 0.8482 1.0
C C17 8 0.1342 0.6070 0.8273 1.0
C C18 8 0.1537 0.6339 0.1264 1.0
C C19 8 0.2062 0.5677 0.0634 1.0
C C20 8 0.2345 0.0706 0.9198 1.0
O O21 8 0.1416 0.0385 0.1332 1.0
O O22 8 0.2160 0.0037 0.8705 1.0
]
|
[0.218,0.223,0.194,0.421,0.259,0.537,0.57,0.194,0.588,0.438,0.315,0.585,0.598,0.644,0.41,0.296,0.417,0.4,0.686,0.273,1.0,0.809,0.711,0.389,0.34,0.321,0.292,0.291,0.283,0.261,0.218,0.215,0.202,0.181,0.173,0.168,0.158,0.158,0.158,0.148]
|
COD
|
2013812
|
C13H10N2O2
|
data_[H80C104N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.5679]
_cell_length_b [7.1586]
_cell_length_c [21.4387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13(NO)2]
_chemical_formula_sum '[H80 C104 N16 O16]'
_cell_volume [2151.7174]
_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 0.0058 0.2450 0.8095 1.0
H H1 4 0.0366 0.2286 0.5829 1.0
H H2 4 0.0531 0.7320 0.8268 1.0
H H3 4 0.1060 0.6833 0.0419 1.0
H H4 4 0.1132 0.7449 0.1526 1.0
H H5 4 0.1314 0.1902 0.7605 1.0
H H6 4 0.1396 0.5112 0.9115 1.0
H H7 4 0.1731 0.5057 0.7877 1.0
H H8 4 0.1741 0.1726 0.0981 1.0
H H9 4 0.2255 0.5126 0.2470 1.0
H H10 4 0.2688 0.0895 0.5344 1.0
H H11 4 0.3253 0.5551 0.6104 1.0
H H12 4 0.3352 0.6887 0.9383 1.0
H H13 4 0.3575 0.1012 0.7583 1.0
H H14 4 0.3632 0.6275 0.1351 1.0
H H15 4 0.3819 0.1909 0.9233 1.0
H H16 4 0.3822 0.1921 0.0326 1.0
H H17 4 0.4476 0.1740 0.2723 1.0
H H18 4 0.4778 0.7463 0.0624 1.0
H H19 4 0.4958 0.6580 0.3121 1.0
C C20 4 0.0266 0.1789 0.9071 1.0
C C21 4 0.0343 0.2488 0.0381 1.0
C C22 4 0.0356 0.5071 0.3138 1.0
C C23 4 0.0508 0.7254 0.0362 1.0
C C24 4 0.0550 0.7388 0.6018 1.0
C C25 4 0.1112 0.1575 0.9813 1.0
C C26 4 0.1159 0.1901 0.0473 1.0
C C27 4 0.1524 0.7098 0.4360 1.0
C C28 4 0.1768 0.6004 0.9518 1.0
C C29 4 0.1858 0.2359 0.7657 1.0
C C30 4 0.2097 0.5835 0.4970 1.0
C C31 4 0.2107 0.0769 0.2818 1.0
C C32 4 0.2414 0.1162 0.7574 1.0
C C33 4 0.2541 0.5400 0.0251 1.0
C C34 4 0.2872 0.6438 0.5700 1.0
C C35 4 0.2898 0.0087 0.2892 1.0
C C36 4 0.3101 0.6681 0.0849 1.0
C C37 4 0.3203 0.1844 0.7644 1.0
C C38 4 0.3462 0.1264 0.2803 1.0
C C39 4 0.3925 0.7125 0.9443 1.0
C C40 4 0.3931 0.7130 0.8799 1.0
C C41 4 0.4392 0.2163 0.9736 1.0
C C42 4 0.4393 0.2171 0.0384 1.0
C C43 4 0.4649 0.5883 0.7799 1.0
C C44 4 0.4764 0.7452 0.8879 1.0
C C45 4 0.4771 0.7473 0.0178 1.0
N N46 4 0.0245 0.1524 0.8405 1.0
N N47 4 0.0728 0.6674 0.3583 1.0
N N48 4 0.4276 0.0766 0.2847 1.0
N N49 4 0.4748 0.7419 0.8207 1.0
O O50 4 0.0058 0.5152 0.2442 1.0
O O51 4 0.1923 0.1082 0.9872 1.0
O O52 4 0.3097 0.6810 0.8049 1.0
O O53 4 0.4954 0.5885 0.7404 1.0
]
|
[0.231,0.423,0.321,0.221,0.429,0.618,0.184,0.24,0.34,0.679,0.3,0.3,0.935,0.432,0.731,0.333,0.987,0.149,0.551,0.423,1.0,0.622,0.608,0.493,0.479,0.456,0.445,0.409,0.327,0.327,0.324,0.309,0.302,0.289,0.278,0.269,0.262,0.227,0.222,0.215]
|
COD
|
2012741
|
H5KO9P2Zn
|
data_[K4Zn4P8H20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.4727]
_cell_length_b [7.7820]
_cell_length_c [6.5009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KZnP2H5O9]
_chemical_formula_sum '[K4 Zn4 P8 H20 O36]'
_cell_volume [782.7640]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0352 0.7500 0.1183 1.0
Zn Zn1 4 0.1959 0.2500 0.9387 1.0
P P2 8 0.1361 0.5611 0.6393 1.0
H H3 8 0.0283 0.0006 0.5056 0.5
H H4 8 0.1050 0.1580 0.2670 1.0
H H5 8 0.2340 0.6680 0.1140 1.0
O O6 8 0.0754 0.5311 0.4546 1.0
O O7 8 0.1153 0.0567 0.8158 1.0
O O8 8 0.2290 0.5615 0.5710 1.0
O O9 4 0.1063 0.2500 0.1887 1.0
O O10 4 0.1124 0.7500 0.7258 1.0
O O11 4 0.2156 0.7500 0.1818 1.0
]
|
[0.518,0.81,0.662,0.431,0.303,0.207,0.756,0.683,0.811,0.311,0.229,0.644,0.935,0.519,0.235,0.644,0.394,0.687,0.647,0.833,1.0,0.668,0.543,0.512,0.46,0.345,0.337,0.322,0.321,0.307,0.272,0.243,0.242,0.23,0.223,0.219,0.204,0.201,0.189,0.186]
|
COD
|
2215641
|
C22H32N2O2
|
data_[H64C44N4O4]
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 [6.0138]
_cell_length_b [7.1653]
_cell_length_c [25.9320]
_cell_angle_alpha [84.6660]
_cell_angle_beta [88.7740]
_cell_angle_gamma [71.0780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C11NO]
_chemical_formula_sum '[H64 C44 N4 O4]'
_cell_volume [1052.4201]
_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 0.0393 0.8077 0.0245 1.0
H H1 2 0.0422 0.3505 0.8236 1.0
H H2 2 0.0656 0.6696 0.7702 1.0
H H3 2 0.0840 0.1190 0.5847 1.0
H H4 2 0.0911 0.4446 0.5712 1.0
H H5 2 0.1087 0.4899 0.3875 1.0
H H6 2 0.1138 0.8163 0.3742 1.0
H H7 2 0.1177 0.6013 0.9264 1.0
H H8 2 0.1292 0.1034 0.0232 1.0
H H9 2 0.1489 0.7112 0.6132 1.0
H H10 2 0.1553 0.0262 0.4622 1.0
H H11 2 0.1800 0.6916 0.4808 1.0
H H12 2 0.1896 0.9027 0.9250 1.0
H H13 2 0.2266 0.2391 0.7883 1.0
H H14 2 0.2335 0.9145 0.7644 1.0
H H15 2 0.2596 0.3059 0.1784 1.0
H H16 2 0.2744 0.5696 0.2624 1.0
H H17 2 0.2821 0.5188 0.9751 1.0
H H18 2 0.3411 0.2485 0.2967 1.0
H H19 2 0.3592 0.9624 0.4224 1.0
H H20 2 0.3598 0.8208 0.9726 1.0
H H21 2 0.3713 0.8925 0.6414 1.0
H H22 2 0.3784 0.6316 0.4393 1.0
H H23 2 0.3794 0.1969 0.5108 1.0
H H24 2 0.3842 0.8717 0.2589 1.0
H H25 2 0.3966 0.3110 0.8755 1.0
H H26 2 0.3967 0.4508 0.0748 1.0
H H27 2 0.4171 0.8605 0.5294 1.0
H H28 2 0.4174 0.0267 0.1334 1.0
H H29 2 0.4288 0.1162 0.7060 1.0
H H30 2 0.4377 0.6229 0.8766 1.0
H H31 2 0.4489 0.7643 0.0737 1.0
C C32 2 0.0016 0.7804 0.7884 1.0
C C33 2 0.0083 0.0967 0.8105 1.0
C C34 2 0.0149 0.8961 0.9930 1.0
C C35 2 0.0239 0.4007 0.6025 1.0
C C36 2 0.0530 0.7731 0.4064 1.0
C C37 2 0.1008 0.9279 0.7847 1.0
C C38 2 0.1884 0.8893 0.1585 1.0
C C39 2 0.1925 0.2053 0.1810 1.0
C C40 2 0.2171 0.8160 0.9568 1.0
C C41 2 0.2379 0.7359 0.4483 1.0
C C42 2 0.2570 0.6068 0.9435 1.0
C C43 2 0.2663 0.6535 0.6380 1.0
C C44 2 0.2869 0.0378 0.1543 1.0
C C45 2 0.2990 0.9216 0.4550 1.0
C C46 2 0.3083 0.4602 0.6578 1.0
C C47 2 0.3906 0.5138 0.2876 1.0
C C48 2 0.3988 0.7622 0.6551 1.0
C C49 2 0.4304 0.3215 0.3080 1.0
C C50 2 0.4669 0.5362 0.9085 1.0
C C51 2 0.4746 0.9042 0.4968 1.0
C C52 2 0.4753 0.6741 0.1049 1.0
C C53 2 0.4800 0.3748 0.6960 1.0
N N54 2 0.1044 0.2477 0.8070 1.0
N N55 2 0.4877 0.8182 0.2829 1.0
O O56 2 0.1958 0.3347 0.6431 1.0
O O57 2 0.2675 0.7150 0.1353 1.0
]
|
[0.257,0.259,0.193,0.287,0.29,0.221,0.268,0.284,0.187,0.531,0.525,0.193,0.232,0.23,0.279,0.261,0.334,0.57,0.177,0.251,1.0,0.96,0.495,0.458,0.442,0.403,0.386,0.37,0.329,0.283,0.278,0.245,0.226,0.198,0.196,0.164,0.156,0.141,0.134,0.131]
|
COD
|
2225741
|
C4H12Cl4NaO2RuS2
|
data_[Na4H48Ru4C16S8Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9042]
_cell_length_b [8.0692]
_cell_length_c [13.7873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH12RuC4S2(Cl2O)2]
_chemical_formula_sum '[Na4 H48 Ru4 C16 S8 Cl16 O8]'
_cell_volume [1309.9270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3568 0.0030 0.5152 1.0
H H1 4 0.0138 0.6718 0.2390 1.0
H H2 4 0.0354 0.6040 0.5956 1.0
H H3 4 0.0868 0.5048 0.2539 1.0
H H4 4 0.1455 0.6794 0.2841 1.0
H H5 4 0.1458 0.6066 0.5420 1.0
H H6 4 0.1588 0.5832 0.6583 1.0
H H7 4 0.2648 0.1798 0.8558 1.0
H H8 4 0.3050 0.2387 0.2608 1.0
H H9 4 0.3125 0.0649 0.7765 1.0
H H10 4 0.3776 0.6888 0.6958 1.0
H H11 4 0.4648 0.5506 0.7441 1.0
H H12 4 0.4837 0.7407 0.7751 1.0
Ru Ru13 2 0.0000 0.0000 0.5000 1.0
Ru Ru14 2 0.5000 0.0000 0.0000 1.0
C C15 4 0.0887 0.6226 0.2370 1.0
C C16 4 0.1151 0.6381 0.6015 1.0
C C17 4 0.3198 0.1726 0.8096 1.0
C C18 4 0.4574 0.6654 0.7208 1.0
S S19 4 0.1248 0.6442 0.1172 1.0
S S20 4 0.4594 0.1942 0.8742 1.0
Cl Cl21 4 0.0712 0.2366 0.5853 1.0
Cl Cl22 4 0.1450 0.0179 0.4000 1.0
Cl Cl23 4 0.3560 0.6794 0.4275 1.0
Cl Cl24 4 0.3632 0.1464 0.0731 1.0
O O25 4 0.2470 0.5998 0.1251 1.0
O O26 4 0.4718 0.1282 0.4051 1.0
]
|
[0.144,0.343,0.437,0.17,0.285,0.682,0.544,0.585,0.464,0.245,0.794,0.544,0.447,0.17,0.514,0.412,0.358,0.522,0.379,0.667,1.0,0.836,0.832,0.768,0.741,0.741,0.734,0.678,0.639,0.631,0.614,0.577,0.541,0.528,0.522,0.512,0.502,0.484,0.464,0.46]
|
COD
|
2240275
|
C7H7N3S2
|
data_[H28C28S8N12]
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 [7.2495]
_cell_length_b [9.3759]
_cell_length_c [14.9020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7S2N3]
_chemical_formula_sum '[H28 C28 S8 N12]'
_cell_volume [921.2627]
_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 0.1047 0.0754 0.0891 1.0
H H1 4 0.1308 0.0501 0.3236 1.0
H H2 4 0.2128 0.0983 0.1975 1.0
H H3 4 0.2431 0.5270 0.9776 1.0
H H4 4 0.2611 0.6640 0.2497 1.0
H H5 4 0.3649 0.7434 0.0284 1.0
H H6 4 0.3821 0.5975 0.4146 1.0
C C7 4 0.1069 0.5889 0.6639 1.0
C C8 4 0.1801 0.5422 0.8406 1.0
C C9 4 0.1842 0.6347 0.7688 1.0
C C10 4 0.2585 0.7285 0.2966 1.0
C C11 4 0.3151 0.1028 0.6758 1.0
C C12 4 0.3202 0.7168 0.9626 1.0
C C13 4 0.3291 0.6883 0.3949 1.0
S S14 4 0.0238 0.2028 0.9262 1.0
S S15 4 0.3514 0.1663 0.7837 1.0
N N16 4 0.1460 0.0436 0.1484 1.0
N N17 4 0.2471 0.5856 0.9341 1.0
N N18 4 0.2880 0.0569 0.5994 1.0
]
|
[0.297,0.223,0.3,0.403,0.327,0.273,0.27,0.521,0.372,0.287,0.506,0.248,0.603,0.35,0.397,0.596,0.458,0.554,0.529,0.594,1.0,0.561,0.364,0.363,0.339,0.308,0.249,0.241,0.239,0.225,0.205,0.204,0.176,0.169,0.156,0.149,0.144,0.134,0.131,0.13]
|
COD
|
2231220
|
C36H34N2O7
|
data_[H272C288N16O56]
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 [18.0370]
_cell_length_b [17.2010]
_cell_length_c [23.2689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H34C36N2O7]
_chemical_formula_sum '[H272 C288 N16 O56]'
_cell_volume [6343.6681]
_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 0.0079 0.5649 0.1444 1.0
H H1 4 0.0102 0.2333 0.0340 1.0
H H2 4 0.0173 0.1431 0.0285 1.0
H H3 4 0.0200 0.6225 0.8609 1.0
H H4 4 0.0323 0.1082 0.2547 1.0
H H5 4 0.0382 0.5574 0.7825 1.0
H H6 4 0.0509 0.2385 0.2278 1.0
H H7 4 0.0525 0.0188 0.1149 1.0
H H8 4 0.0560 0.5240 0.6755 1.0
H H9 4 0.0635 0.1741 0.8910 1.0
H H10 4 0.0672 0.1843 0.0965 1.0
H H11 4 0.0699 0.5477 0.0778 1.0
H H12 4 0.0770 0.1332 0.3288 1.0
H H13 4 0.0774 0.6847 0.7197 1.0
H H14 4 0.1027 0.6129 0.5983 1.0
H H15 4 0.1173 0.5177 0.3630 1.0
H H16 4 0.1216 0.0874 0.5199 1.0
H H17 4 0.1266 0.1567 0.6075 1.0
H H18 4 0.1291 0.6339 0.9658 1.0
H H19 4 0.1371 0.1946 0.2683 1.0
H H20 4 0.1512 0.1699 0.7355 1.0
H H21 4 0.1543 0.5534 0.2839 1.0
H H22 4 0.1563 0.6405 0.0721 1.0
H H23 4 0.1568 0.1500 0.9998 1.0
H H24 4 0.1662 0.5472 0.6391 1.0
H H25 4 0.1670 0.5028 0.8092 1.0
H H26 4 0.1705 0.0411 0.7207 1.0
H H27 4 0.1803 0.7455 0.6302 1.0
H H28 4 0.2017 0.6748 0.8160 1.0
H H29 4 0.2061 0.6198 0.4667 1.0
H H30 4 0.2062 0.7059 0.4436 1.0
H H31 4 0.2229 0.1033 0.4877 1.0
H H32 4 0.2342 0.0192 0.0810 1.0
H H33 4 0.2711 0.6625 0.5732 1.0
H H34 4 0.2755 0.7463 0.5485 1.0
H H35 4 0.2780 0.5143 0.9147 1.0
H H36 4 0.3012 0.2326 0.3552 1.0
H H37 4 0.3025 0.6190 0.3740 1.0
H H38 4 0.3047 0.1642 0.1768 1.0
H H39 4 0.3079 0.1509 0.9079 1.0
H H40 4 0.3094 0.5508 0.2625 1.0
H H41 4 0.3221 0.0397 0.3474 1.0
H H42 4 0.3240 0.0476 0.7020 1.0
H H43 4 0.3267 0.6782 0.5393 1.0
H H44 4 0.3353 0.1816 0.5480 1.0
H H45 4 0.3449 0.6757 0.2522 1.0
H H46 4 0.3463 0.0043 0.1848 1.0
H H47 4 0.3471 0.2478 0.6384 1.0
H H48 4 0.3609 0.6338 0.9969 1.0
H H49 4 0.3642 0.6966 0.7177 1.0
H H50 4 0.3698 0.6613 0.8636 1.0
H H51 4 0.3771 0.0204 0.6313 1.0
H H52 4 0.3847 0.1321 0.0270 1.0
H H53 4 0.3849 0.1049 0.3899 1.0
H H54 4 0.3907 0.0521 0.9056 1.0
H H55 4 0.4205 0.6078 0.4760 1.0
H H56 4 0.4213 0.1811 0.2772 1.0
H H57 4 0.4345 0.5286 0.8754 1.0
H H58 4 0.4382 0.6350 0.6681 1.0
H H59 4 0.4395 0.0153 0.3185 1.0
H H60 4 0.4475 0.6652 0.1055 1.0
H H61 4 0.4496 0.7360 0.7680 1.0
H H62 4 0.4578 0.0623 0.8429 1.0
H H63 4 0.4708 0.6070 0.7406 1.0
H H64 4 0.4767 0.0538 0.2105 1.0
H H65 4 0.4868 0.6747 0.9658 1.0
H H66 4 0.4899 0.2110 0.9775 1.0
H H67 4 0.4959 0.1163 0.1310 1.0
C C68 4 0.0159 0.1845 0.0557 1.0
C C69 4 0.0432 0.6028 0.1422 1.0
C C70 4 0.0432 0.1516 0.2843 1.0
C C71 4 0.0493 0.5318 0.6320 1.0
C C72 4 0.0570 0.6732 0.4321 1.0
C C73 4 0.0602 0.6708 0.1787 1.0
C C74 4 0.0721 0.6005 0.8717 1.0
C C75 4 0.0802 0.5930 0.1023 1.0
C C76 4 0.0827 0.5617 0.8248 1.0
C C77 4 0.0870 0.1215 0.8982 1.0
C C78 4 0.0878 0.2149 0.2697 1.0
C C79 4 0.0933 0.0422 0.9697 1.0
C C80 4 0.1107 0.7291 0.1739 1.0
C C81 4 0.1114 0.0975 0.8473 1.0
C C82 4 0.1220 0.1533 0.8084 1.0
C C83 4 0.1225 0.5814 0.6375 1.0
C C84 4 0.1239 0.0204 0.8375 1.0
C C85 4 0.1263 0.6989 0.7143 1.0
C C86 4 0.1312 0.6484 0.0985 1.0
C C87 4 0.1373 0.6074 0.9344 1.0
C C88 4 0.1442 0.1321 0.7611 1.0
C C89 4 0.1460 0.7166 0.1337 1.0
C C90 4 0.1461 0.5013 0.2900 1.0
C C91 4 0.1539 0.1066 0.9715 1.0
C C92 4 0.1558 0.0553 0.7525 1.0
C C93 4 0.1593 0.5294 0.8407 1.0
C C94 4 0.1664 0.1212 0.5432 1.0
C C95 4 0.1692 0.1617 0.5960 1.0
C C96 4 0.2051 0.6741 0.4776 1.0
C C97 4 0.2105 0.6954 0.7804 1.0
C C98 4 0.2144 0.5751 0.9505 1.0
C C99 4 0.2259 0.5362 0.9040 1.0
C C100 4 0.2272 0.1294 0.5242 1.0
C C101 4 0.2363 0.6310 0.7475 1.0
C C102 4 0.2377 0.2096 0.6306 1.0
C C103 4 0.2600 0.1233 0.2390 1.0
C C104 4 0.2753 0.6917 0.5397 1.0
C C105 4 0.2868 0.0392 0.0909 1.0
C C106 4 0.2896 0.1861 0.2087 1.0
C C107 4 0.2932 0.1762 0.5600 1.0
C C108 4 0.2980 0.0775 0.0439 1.0
C C109 4 0.3004 0.2166 0.6140 1.0
C C110 4 0.3251 0.7304 0.3595 1.0
C C111 4 0.3302 0.5618 0.2337 1.0
C C112 4 0.3328 0.2263 0.8523 1.0
C C113 4 0.3376 0.1566 0.8847 1.0
C C114 4 0.3390 0.5031 0.1979 1.0
C C115 4 0.3392 0.6607 0.3923 1.0
C C116 4 0.3514 0.6362 0.2277 1.0
C C117 4 0.3540 0.0303 0.1530 1.0
C C118 4 0.3592 0.5942 0.0266 1.0
C C119 4 0.3674 0.0732 0.3510 1.0
C C120 4 0.3686 0.1924 0.2781 1.0
C C121 4 0.3705 0.5197 0.1553 1.0
C C122 4 0.3744 0.2350 0.8158 1.0
C C123 4 0.3766 0.1065 0.0587 1.0
C C124 4 0.3797 0.7080 0.8863 1.0
C C125 4 0.3830 0.6531 0.1851 1.0
C C126 4 0.3854 0.0974 0.8822 1.0
C C127 4 0.3925 0.5945 0.1480 1.0
C C128 4 0.4097 0.6545 0.4533 1.0
C C129 4 0.4181 0.5256 0.0346 1.0
C C130 4 0.4182 0.7154 0.7240 1.0
C C131 4 0.4199 0.1723 0.8116 1.0
C C132 4 0.4229 0.6131 0.0996 1.0
C C133 4 0.4262 0.1036 0.8453 1.0
C C134 4 0.4318 0.0594 0.1684 1.0
C C135 4 0.4414 0.0222 0.3605 1.0
C C136 4 0.4430 0.0970 0.1210 1.0
C C137 4 0.4495 0.7160 0.9475 1.0
C C138 4 0.4638 0.7159 0.4810 1.0
C C139 4 0.4664 0.6514 0.7135 1.0
N N140 4 0.0340 0.0644 0.9095 1.0
N N141 4 0.1593 0.6322 0.6940 1.0
N N142 4 0.3345 0.1239 0.2947 1.0
N N143 4 0.4764 0.5520 0.0937 1.0
O O144 4 0.0343 0.6839 0.2241 1.0
O O145 4 0.0541 0.6467 0.3826 1.0
O O146 4 0.0942 0.5085 0.5060 1.0
O O147 4 0.1122 0.2291 0.8213 1.0
O O148 4 0.1294 0.6909 0.4835 1.0
O O149 4 0.1966 0.0847 0.2218 1.0
O O150 4 0.2343 0.0867 0.9798 1.0
O O151 4 0.2366 0.2488 0.6831 1.0
O O152 4 0.2555 0.7336 0.2980 1.0
O O153 4 0.2762 0.5813 0.0152 1.0
O O154 4 0.2984 0.5919 0.7609 1.0
O O155 4 0.4066 0.7260 0.1768 1.0
O O156 4 0.4165 0.0308 0.5026 1.0
O O157 4 0.4516 0.1818 0.7691 1.0
]
|
[0.238,0.214,0.309,0.252,0.218,0.301,0.301,0.304,0.335,0.237,0.548,0.229,0.392,0.41,0.096,0.389,0.231,0.149,0.284,0.244,1.0,0.687,0.648,0.588,0.578,0.556,0.394,0.367,0.291,0.291,0.265,0.254,0.252,0.218,0.218,0.216,0.213,0.208,0.205,0.199]
|
COD
|
2243238
|
C23H29NO6
|
data_[H232C184N8O48]
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 [10.8854]
_cell_length_b [25.2446]
_cell_length_c [17.0927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H29C23NO6]
_chemical_formula_sum '[H232 C184 N8 O48]'
_cell_volume [4148.4248]
_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 0.0034 0.7490 0.5821 1.0
H H1 4 0.0141 0.6794 0.6815 1.0
H H2 4 0.0143 0.7474 0.3534 1.0
H H3 4 0.0501 0.6228 0.1781 1.0
H H4 4 0.0553 0.0068 0.9013 1.0
H H5 4 0.0869 0.6719 0.4763 1.0
H H6 4 0.0922 0.7451 0.2941 1.0
H H7 4 0.1231 0.1200 0.5549 1.0
H H8 4 0.1259 0.0050 0.0824 1.0
H H9 4 0.1335 0.5993 0.8235 1.0
H H10 4 0.1360 0.6505 0.0753 1.0
H H11 4 0.1384 0.6405 0.8961 1.0
H H12 4 0.1431 0.2356 0.3200 1.0
H H13 4 0.1511 0.1568 0.4886 1.0
H H14 4 0.1580 0.5110 0.8218 1.0
H H15 4 0.1721 0.0661 0.2425 1.0
H H16 4 0.1881 0.0027 0.5604 1.0
H H17 4 0.1893 0.0063 0.8046 1.0
H H18 4 0.2013 0.7437 0.9984 1.0
H H19 4 0.2171 0.5438 0.5791 1.0
H H20 4 0.2220 0.6377 0.4961 1.0
H H21 4 0.2318 0.5881 0.9266 1.0
H H22 4 0.2346 0.1182 0.0214 1.0
H H23 4 0.2382 0.0889 0.7247 1.0
H H24 4 0.2424 0.6459 0.3357 1.0
H H25 4 0.2483 0.5183 0.6723 1.0
H H26 4 0.2519 0.2250 0.7112 1.0
H H27 4 0.2535 0.6455 0.1763 1.0
H H28 4 0.2599 0.1561 0.5920 1.0
H H29 4 0.2794 0.0049 0.9102 1.0
H H30 4 0.2948 0.7297 0.9517 1.0
H H31 4 0.2951 0.6421 0.0982 1.0
H H32 4 0.3141 0.7026 0.3458 1.0
H H33 4 0.3305 0.2350 0.4477 1.0
H H34 4 0.3424 0.0783 0.1587 1.0
H H35 4 0.3459 0.7263 0.5279 1.0
H H36 4 0.3585 0.7426 0.2257 1.0
H H37 4 0.3674 0.0059 0.7621 1.0
H H38 4 0.3685 0.1256 0.7847 1.0
H H39 4 0.3726 0.6623 0.4276 1.0
H H40 4 0.3880 0.7066 0.8541 1.0
H H41 4 0.4122 0.1065 0.9621 1.0
H H42 4 0.4208 0.5258 0.1263 1.0
H H43 4 0.4217 0.7076 0.6985 1.0
H H44 4 0.4247 0.0658 0.6032 1.0
H H45 4 0.4276 0.5161 0.0356 1.0
H H46 4 0.4280 0.2227 0.4031 1.0
H H47 4 0.4332 0.1852 0.4801 1.0
H H48 4 0.4341 0.5597 0.9034 1.0
H H49 4 0.4344 0.5494 0.8111 1.0
H H50 4 0.4556 0.1037 0.1349 1.0
H H51 4 0.4652 0.5999 0.5639 1.0
H H52 4 0.4692 0.2243 0.6435 1.0
H H53 4 0.4734 0.5084 0.3628 1.0
H H54 4 0.4756 0.6649 0.8298 1.0
H H55 4 0.4929 0.5396 0.6853 1.0
H H56 4 0.4952 0.0916 0.2359 1.0
H H57 4 0.4997 0.0526 0.9849 1.0
C C58 4 0.0183 0.5221 0.8689 1.0
C C59 4 0.0259 0.1516 0.8654 1.0
C C60 4 0.0329 0.5860 0.1666 1.0
C C61 4 0.0415 0.1829 0.2289 1.0
C C62 4 0.0442 0.1313 0.2065 1.0
C C63 4 0.0493 0.6143 0.3829 1.0
C C64 4 0.0612 0.7235 0.3299 1.0
C C65 4 0.0646 0.0604 0.3152 1.0
C C66 4 0.0658 0.2303 0.9670 1.0
C C67 4 0.0745 0.5652 0.6197 1.0
C C68 4 0.0801 0.5034 0.1141 1.0
C C69 4 0.0909 0.0064 0.3334 1.0
C C70 4 0.0938 0.6178 0.6394 1.0
C C71 4 0.1030 0.1794 0.9555 1.0
C C72 4 0.1048 0.5574 0.1315 1.0
C C73 4 0.1218 0.1172 0.8458 1.0
C C74 4 0.1297 0.2460 0.5507 1.0
C C75 4 0.1351 0.0646 0.8658 1.0
C C76 4 0.1397 0.6554 0.4486 1.0
C C77 4 0.1404 0.0918 0.2739 1.0
C C78 4 0.1426 0.6029 0.8830 1.0
C C79 4 0.1612 0.1540 0.5485 1.0
C C80 4 0.1752 0.5273 0.6128 1.0
C C81 4 0.1893 0.6991 0.4079 1.0
C C82 4 0.1985 0.1399 0.8042 1.0
C C83 4 0.2075 0.1529 0.0286 1.0
C C84 4 0.2237 0.6332 0.1157 1.0
C C85 4 0.2307 0.6418 0.6665 1.0
C C86 4 0.2319 0.2278 0.1239 1.0
C C87 4 0.2385 0.0287 0.8580 1.0
C C88 4 0.2608 0.1729 0.3609 1.0
C C89 4 0.2646 0.7419 0.4778 1.0
C C90 4 0.2685 0.1209 0.3432 1.0
C C91 4 0.2721 0.1768 0.1116 1.0
C C92 4 0.2886 0.6753 0.3764 1.0
C C93 4 0.2924 0.1041 0.7847 1.0
C C94 4 0.3561 0.0587 0.8516 1.0
C C95 4 0.3690 0.7184 0.7299 1.0
C C96 4 0.3728 0.2069 0.4288 1.0
C C97 4 0.4026 0.0928 0.3877 1.0
C C98 4 0.4207 0.1030 0.1784 1.0
C C99 4 0.4329 0.0205 0.8199 1.0
C C100 4 0.4478 0.7021 0.8260 1.0
C C101 4 0.4601 0.0815 0.9418 1.0
C C102 4 0.4792 0.5119 0.1008 1.0
C C103 4 0.4883 0.5458 0.8756 1.0
N N104 4 0.0486 0.0413 0.8934 1.0
N N105 4 0.1386 0.2009 0.3105 1.0
O O106 4 0.0320 0.5752 0.8874 1.0
O O107 4 0.0532 0.5679 0.4070 1.0
O O108 4 0.0872 0.1965 0.5633 1.0
O O109 4 0.1520 0.0250 0.5806 1.0
O O110 4 0.1846 0.1873 0.7822 1.0
O O111 4 0.2041 0.5772 0.1115 1.0
O O112 4 0.2326 0.6936 0.6884 1.0
O O113 4 0.2974 0.2490 0.2066 1.0
O O114 4 0.3335 0.6197 0.6716 1.0
O O115 4 0.3756 0.1546 0.1864 1.0
O O116 4 0.3904 0.0409 0.3639 1.0
O O117 4 0.4854 0.6117 0.0614 1.0
]
|
[0.156,0.221,0.203,0.211,0.28,0.422,0.219,0.299,0.221,0.244,0.372,0.198,0.446,0.255,0.269,0.787,0.242,0.258,0.284,0.228,1.0,0.535,0.43,0.352,0.349,0.285,0.239,0.207,0.176,0.165,0.158,0.154,0.147,0.141,0.13,0.128,0.121,0.118,0.117,0.116]
|
COD
|
2014375
|
C8H41I3N8O11P2Pt2
|
data_[P8H164Pt8C32I12N32O44]
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
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7580]
_cell_length_b [16.4780]
_cell_length_c [18.7729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H41Pt2C8I3N8O11]
_chemical_formula_sum '[P8 H164 Pt8 C32 I12 N32 O44]'
_cell_volume [2868.7169]
_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 0.1151 0.6772 0.9957 1.0
P P1 4 0.2339 0.0683 0.5019 1.0
H H2 4 0.0239 0.0560 0.9071 1.0
H H3 4 0.0294 0.6290 0.1641 1.0
H H4 4 0.0339 0.6940 0.5893 1.0
H H5 4 0.0587 0.0764 0.7976 1.0
H H6 4 0.0669 0.5131 0.7411 1.0
H H7 4 0.0681 0.5740 0.9256 1.0
H H8 4 0.0849 0.1850 0.9059 1.0
H H9 4 0.0973 0.6451 0.4663 1.0
H H10 4 0.1158 0.6292 0.8349 1.0
H H11 4 0.1262 0.1648 0.4961 1.0
H H12 4 0.1290 0.6015 0.3391 1.0
H H13 4 0.1408 0.5777 0.6639 1.0
H H14 4 0.1463 0.6515 0.1610 1.0
H H15 4 0.1574 0.1872 0.1080 1.0
H H16 4 0.1731 0.5923 0.5396 1.0
H H17 4 0.1876 0.5372 0.2564 1.0
H H18 4 0.1950 0.1578 0.6746 1.0
H H19 4 0.2004 0.0738 0.1836 1.0
H H20 4 0.2169 0.0505 0.1091 1.0
H H21 4 0.2207 0.7213 0.4018 1.0
H H22 4 0.2302 0.6060 0.8297 1.0
H H23 4 0.2487 0.5206 0.0786 1.0
H H24 4 0.2795 0.1764 0.1068 1.0
H H25 4 0.2920 0.0990 0.8047 1.0
H H26 4 0.2963 0.5857 0.4063 1.0
H H27 4 0.3139 0.1384 0.6724 1.0
H H28 4 0.3160 0.5975 0.2920 1.0
H H29 4 0.3413 0.7142 0.3987 1.0
H H30 4 0.3494 0.0431 0.7653 1.0
H H31 4 0.3730 0.0160 0.4158 1.0
H H32 4 0.4008 0.7264 0.5907 1.0
H H33 4 0.4100 0.2389 0.5019 1.0
H H34 4 0.4171 0.0060 0.2545 1.0
H H35 4 0.4332 0.6073 0.6527 1.0
H H36 4 0.4379 0.6228 0.1556 1.0
H H37 4 0.4418 0.1026 0.3448 1.0
H H38 4 0.4422 0.5301 0.9028 1.0
H H39 4 0.4592 0.1645 0.4918 1.0
H H40 4 0.4650 0.0655 0.2116 1.0
H H41 4 0.4659 0.5904 0.5844 1.0
H H42 4 0.4785 0.2180 0.9121 1.0
Pt Pt43 4 0.1285 0.7385 0.7461 1.0
Pt Pt44 4 0.3781 0.2320 0.2587 1.0
C C45 4 0.0385 0.5690 0.7220 1.0
C C46 4 0.0451 0.5888 0.6456 1.0
C C47 4 0.2194 0.5930 0.2742 1.0
C C48 4 0.2208 0.6153 0.3527 1.0
C C49 4 0.2564 0.0835 0.1624 1.0
C C50 4 0.3513 0.0978 0.7850 1.0
C C51 4 0.4100 0.0612 0.2342 1.0
C C52 4 0.4972 0.6205 0.6381 1.0
I I53 4 0.1137 0.2283 0.2737 1.0
I I54 4 0.3567 0.0910 0.0055 1.0
I I55 4 0.3707 0.7154 0.7622 1.0
N N56 4 0.0100 0.6767 0.6240 1.0
N N57 4 0.1201 0.6483 0.1970 1.0
N N58 4 0.1397 0.6253 0.7978 1.0
N N59 4 0.2468 0.7036 0.3684 1.0
N N60 4 0.2490 0.1693 0.1401 1.0
N N61 4 0.2916 0.1555 0.7080 1.0
N N62 4 0.4654 0.1199 0.3099 1.0
N N63 4 0.4920 0.7084 0.6214 1.0
O O64 4 0.0046 0.2164 0.5066 1.0
O O65 4 0.0398 0.6208 0.9097 1.0
O O66 4 0.0988 0.6022 0.4890 1.0
O O67 4 0.0998 0.0303 0.4169 1.0
O O68 4 0.2004 0.7423 0.9898 1.0
O O69 4 0.2063 0.1598 0.5091 1.0
O O70 4 0.2093 0.6235 0.0800 1.0
O O71 4 0.2660 0.0282 0.5876 1.0
O O72 4 0.3629 0.0655 0.5034 1.0
O O73 4 0.3638 0.5072 0.8738 1.0
O O74 4 0.4695 0.2135 0.5014 1.0
]
|
[0.338,0.239,0.216,0.322,0.702,0.404,0.417,0.318,0.366,0.398,0.539,0.591,0.293,0.751,0.589,0.324,0.275,0.637,0.167,0.535,1.0,0.86,0.659,0.545,0.521,0.485,0.481,0.475,0.459,0.435,0.395,0.383,0.368,0.36,0.359,0.344,0.331,0.31,0.309,0.307]
|
COD
|
2238241
|
C26H20CuN6O2
|
data_[Cu4H80C104N24O8]
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 [C2/c]
_cell_length_a [12.2880]
_cell_length_b [13.3490]
_cell_length_c [14.2440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH20C26(N3O)2]
_chemical_formula_sum '[Cu4 H80 C104 N24 O8]'
_cell_volume [2144.4764]
_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 0.2500 0.2500 0.0000 1.0
H H1 8 0.0424 0.4789 0.6719 1.0
H H2 8 0.0556 0.4059 0.0560 1.0
H H3 8 0.0759 0.3325 0.3518 1.0
H H4 8 0.0988 0.0242 0.1923 1.0
H H5 8 0.0988 0.0896 0.8143 1.0
H H6 8 0.1015 0.0810 0.4451 1.0
H H7 8 0.1244 0.3789 0.8161 1.0
H H8 8 0.1296 0.2705 0.6751 1.0
H H9 8 0.1648 0.2362 0.2653 1.0
H H10 8 0.1921 0.4257 0.4942 1.0
C C11 8 0.0362 0.1874 0.9844 1.0
C C12 8 0.0947 0.1784 0.5531 1.0
C C13 8 0.1181 0.4989 0.1774 1.0
C C14 8 0.1267 0.4301 0.1080 1.0
C C15 8 0.1487 0.1189 0.5037 1.0
C C16 8 0.1598 0.3305 0.3754 1.0
C C17 8 0.1656 0.2311 0.6398 1.0
C C18 8 0.1718 0.0013 0.2428 1.0
C C19 8 0.1730 0.0672 0.8163 1.0
C C20 8 0.2047 0.3933 0.8286 1.0
C C21 8 0.2124 0.2730 0.3246 1.0
C C22 8 0.2204 0.4642 0.7557 1.0
C C23 8 0.2287 0.3851 0.4602 1.0
N N24 8 0.1000 0.1365 0.0688 1.0
N N25 8 0.2190 0.1525 0.0937 1.0
N N26 8 0.2297 0.3961 0.1105 1.0
O O27 8 0.0781 0.2435 0.9336 1.0
]
|
[0.455,0.229,0.311,0.621,0.407,0.686,0.508,0.987,0.15,0.658,0.575,0.52,0.687,0.566,0.794,0.664,0.644,0.334,0.229,0.555,1.0,0.585,0.442,0.415,0.348,0.274,0.245,0.235,0.175,0.17,0.152,0.137,0.136,0.133,0.13,0.123,0.117,0.116,0.114,0.114]
|
COD
|
2202659
|
C12H13N5O6
|
data_[H52C48N20O24]
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 [11.2820]
_cell_length_b [13.0330]
_cell_length_c [10.1620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12N5O6]
_chemical_formula_sum '[H52 C48 N20 O24]'
_cell_volume [1477.7907]
_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 0.0249 0.1411 0.3915 1.0
H H1 4 0.0556 0.0977 0.5366 1.0
H H2 4 0.0967 0.2266 0.0408 1.0
H H3 4 0.1086 0.6654 0.5673 1.0
H H4 4 0.1347 0.5123 0.8906 1.0
H H5 4 0.1810 0.2401 0.9322 1.0
H H6 4 0.2058 0.0788 0.3380 1.0
H H7 4 0.2293 0.1848 0.6965 1.0
H H8 4 0.2531 0.5038 0.0992 1.0
H H9 4 0.3012 0.2277 0.1375 1.0
H H10 4 0.3159 0.0596 0.9582 1.0
H H11 4 0.3386 0.5146 0.9914 1.0
H H12 4 0.4631 0.0202 0.1343 1.0
C C13 4 0.0898 0.1273 0.4631 1.0
C C14 4 0.1530 0.2272 0.5077 1.0
C C15 4 0.1763 0.0515 0.4158 1.0
C C16 4 0.1804 0.6292 0.5798 1.0
C C17 4 0.2003 0.5494 0.4984 1.0
C C18 4 0.2587 0.2083 0.6167 1.0
C C19 4 0.2713 0.6540 0.6808 1.0
C C20 4 0.2819 0.0306 0.5255 1.0
C C21 4 0.3048 0.0062 0.0158 1.0
C C22 4 0.3451 0.1291 0.5750 1.0
C C23 4 0.3783 0.6002 0.7026 1.0
C C24 4 0.3931 0.5184 0.6198 1.0
N N25 4 0.1044 0.5230 0.3894 1.0
N N26 4 0.2501 0.7405 0.7655 1.0
N N27 4 0.4121 0.1747 0.4668 1.0
N N28 4 0.4332 0.1048 0.6931 1.0
N N29 4 0.4620 0.6269 0.8172 1.0
O O30 4 0.1867 0.7144 0.8529 0.43
O O31 4 0.2996 0.6817 0.2637 0.43
O O32 4 0.0100 0.5697 0.3805 1.0
O O33 4 0.1233 0.0449 0.8138 1.0
O O34 4 0.1590 0.7309 0.2827 0.57
O O35 4 0.3347 0.7008 0.2918 0.57
O O36 4 0.4295 0.2332 0.9673 1.0
O O37 4 0.4484 0.1160 0.3893 1.0
]
|
[0.288,0.203,0.207,0.335,0.194,0.276,0.343,0.321,0.388,0.364,0.333,0.248,0.435,0.248,0.482,0.363,0.447,0.268,0.54,0.487,1.0,0.887,0.5,0.442,0.368,0.297,0.281,0.266,0.229,0.22,0.217,0.213,0.208,0.194,0.19,0.177,0.165,0.152,0.148,0.146]
|
COD
|
2208932
|
C7H7NS5
|
data_[H28C28S20N4]
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 [5.0793]
_cell_length_b [15.7214]
_cell_length_c [13.9016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7S5N]
_chemical_formula_sum '[H28 C28 S20 N4]'
_cell_volume [1107.1329]
_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 0.0636 0.6073 0.7471 1.0
H H1 4 0.1794 0.5593 0.8425 1.0
H H2 4 0.1806 0.6376 0.5110 1.0
H H3 4 0.2157 0.7436 0.3984 1.0
H H4 4 0.3103 0.5940 0.4218 1.0
H H5 4 0.3759 0.5977 0.7687 1.0
H H6 4 0.4340 0.7360 0.9840 1.0
C C7 4 0.1512 0.6251 0.1056 1.0
C C8 4 0.2047 0.5701 0.7743 1.0
C C9 4 0.3406 0.6360 0.4744 1.0
C C10 4 0.3841 0.7236 0.4311 1.0
C C11 4 0.4335 0.1088 0.9612 1.0
C C12 4 0.4522 0.0856 0.2717 1.0
C C13 4 0.4799 0.6654 0.2522 1.0
S S14 4 0.0843 0.1241 0.4825 1.0
S S15 4 0.1960 0.0291 0.2097 1.0
S S16 4 0.2173 0.7103 0.1809 1.0
S S17 4 0.3627 0.2256 0.1548 1.0
S S18 4 0.3646 0.5403 0.1302 1.0
N N19 4 0.2576 0.0900 0.9110 1.0
]
|
[0.319,0.277,0.3,0.286,0.53,0.232,0.381,0.438,0.589,0.312,0.661,0.73,0.468,0.827,0.248,0.383,0.319,0.718,0.643,0.593,1.0,0.833,0.576,0.535,0.513,0.499,0.486,0.435,0.422,0.406,0.337,0.289,0.285,0.279,0.266,0.266,0.264,0.256,0.233,0.233]
|
COD
|
2233232
|
C4H4N2O2
|
data_[H16C16N8O8]
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 [Pna2_1]
_cell_length_a [10.4740]
_cell_length_b [11.6760]
_cell_length_c [3.6740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H2C2NO]
_chemical_formula_sum '[H16 C16 N8 O8]'
_cell_volume [449.3097]
_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 0.0158 0.6209 0.3456 1.0
H H1 4 0.0610 0.8156 0.4853 1.0
H H2 4 0.1149 0.0774 0.7660 1.0
H H3 4 0.2257 0.7003 0.9940 1.0
C C4 4 0.0113 0.2128 0.8693 1.0
C C5 4 0.1518 0.3311 0.6250 1.0
C C6 4 0.1970 0.2222 0.5977 1.0
C C7 4 0.2090 0.4429 0.5153 1.0
N N8 4 0.0342 0.3228 0.7956 1.0
N N9 4 0.1085 0.1507 0.7501 1.0
O O10 4 0.1453 0.5310 0.5736 1.0
O O11 4 0.1809 0.9368 0.8734 1.0
]
|
[0.558,0.126,0.298,0.56,0.567,0.753,0.586,0.487,0.296,0.801,0.58,0.977,0.629,0.896,0.403,0.471,0.833,0.614,0.418,0.983,1.0,0.7,0.411,0.375,0.365,0.363,0.331,0.28,0.18,0.178,0.166,0.16,0.149,0.146,0.108,0.105,0.097,0.071,0.064,0.064]
|
COD
|
2239939
|
C14H30Cl2CrF6N4P
|
data_[Cr4P4H120C56N16Cl8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6801]
_cell_length_b [12.4370]
_cell_length_c [12.3864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrPH30C14N4(ClF3)2]
_chemical_formula_sum '[Cr4 P4 H120 C56 N16 Cl8 F24]'
_cell_volume [2061.1483]
_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
[
Cr Cr0 4 0.3211 0.5698 0.2170 1.0
P P1 4 0.1231 0.1006 0.1837 1.0
H H2 4 0.0419 0.6316 0.1183 1.0
H H3 4 0.0425 0.6968 0.0074 1.0
H H4 4 0.0713 0.0087 0.6777 1.0
H H5 4 0.0838 0.5211 0.9807 1.0
H H6 4 0.1056 0.1251 0.6454 1.0
H H7 4 0.1057 0.6291 0.2834 1.0
H H8 4 0.1151 0.6992 0.6573 1.0
H H9 4 0.1286 0.0684 0.8463 1.0
H H10 4 0.1478 0.7298 0.3600 1.0
H H11 4 0.1793 0.5943 0.9786 1.0
H H12 4 0.1910 0.5656 0.4558 1.0
H H13 4 0.1920 0.1377 0.5144 1.0
H H14 4 0.1966 0.7267 0.5863 1.0
H H15 4 0.2038 0.1515 0.8080 1.0
H H16 4 0.2407 0.6411 0.7883 1.0
H H17 4 0.2768 0.0540 0.4980 1.0
H H18 4 0.2891 0.1927 0.6856 1.0
H H19 4 0.2892 0.6311 0.4444 1.0
H H20 4 0.3021 0.0911 0.9862 1.0
H H21 4 0.3262 0.7180 0.8548 1.0
H H22 4 0.3294 0.6811 0.7318 1.0
H H23 4 0.3353 0.2078 0.8496 1.0
H H24 4 0.3549 0.2051 0.5931 1.0
H H25 4 0.3901 0.0131 0.9679 1.0
H H26 4 0.4309 0.1945 0.9474 1.0
H H27 4 0.4447 0.0347 0.5560 1.0
H H28 4 0.4766 0.5048 0.8334 1.0
H H29 4 0.4825 0.1965 0.7816 1.0
H H30 4 0.4884 0.6269 0.8748 1.0
H H31 4 0.4940 0.5810 0.6629 1.0
C C32 4 0.0858 0.6599 0.0706 1.0
C C33 4 0.1300 0.0559 0.6802 1.0
C C34 4 0.1360 0.5661 0.0269 1.0
C C35 4 0.1559 0.7420 0.1358 1.0
C C36 4 0.1674 0.6667 0.3209 1.0
C C37 4 0.1794 0.0763 0.8005 1.0
C C38 4 0.2305 0.5917 0.4026 1.0
C C39 4 0.2446 0.0887 0.5536 1.0
C C40 4 0.2856 0.7011 0.7819 1.0
C C41 4 0.3218 0.1526 0.6338 1.0
C C42 4 0.3379 0.0634 0.9302 1.0
C C43 4 0.3879 0.1567 0.8847 1.0
C C44 4 0.4513 0.1294 0.8011 1.0
C C45 4 0.4760 0.0593 0.6303 1.0
N N46 4 0.1984 0.0044 0.6138 1.0
N N47 4 0.2251 0.7026 0.2372 1.0
N N48 4 0.2651 0.0025 0.8442 1.0
N N49 4 0.3972 0.0769 0.6961 1.0
Cl Cl50 4 0.3652 0.6610 0.0725 1.0
Cl Cl51 4 0.4610 0.6299 0.3389 1.0
F F52 4 0.0182 0.0745 0.1049 1.0
F F53 4 0.0718 0.1974 0.2371 1.0
F F54 4 0.0958 0.0212 0.2740 1.0
F F55 4 0.1495 0.1810 0.0940 1.0
F F56 4 0.1746 0.0057 0.1317 1.0
F F57 4 0.2260 0.1297 0.2639 1.0
]
|
[0.147,0.182,0.469,0.174,0.34,0.309,0.208,0.144,0.466,0.322,0.387,0.195,0.573,0.158,0.402,0.631,0.199,0.513,0.182,0.162,1.0,0.784,0.697,0.607,0.539,0.538,0.43,0.423,0.406,0.39,0.382,0.378,0.333,0.321,0.314,0.311,0.297,0.294,0.293,0.292]
|
COD
|
2230858
|
C15H15F3N2O2S
|
data_[H30C30S2N4O4F6]
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 [7.2682]
_cell_length_b [9.3205]
_cell_length_c [12.4779]
_cell_angle_alpha [74.1990]
_cell_angle_beta [88.0920]
_cell_angle_gamma [69.3770]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C15SN2O2F3]
_chemical_formula_sum '[H30 C30 S2 N4 O4 F6]'
_cell_volume [759.3895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0210 0.2960 0.1166 1.0
H H1 2 0.0450 0.2210 0.8494 1.0
H H2 2 0.0540 0.8480 0.8353 1.0
H H3 2 0.0750 0.0930 0.5462 1.0
H H4 2 0.1320 0.1560 0.2222 1.0
H H5 2 0.1390 0.7590 0.6723 1.0
H H6 2 0.1790 0.0290 0.0173 1.0
H H7 2 0.2460 0.2234 0.5902 1.0
H H8 2 0.2510 0.6160 0.7800 1.0
H H9 2 0.2920 0.3320 0.3678 1.0
H H10 2 0.3670 0.4310 0.2650 1.0
H H11 2 0.3930 0.6520 0.3721 1.0
H H12 2 0.4240 0.9410 0.6811 1.0
H H13 2 0.4430 0.2530 0.1503 1.0
H H14 2 0.4560 0.3950 0.3874 1.0
C C15 2 0.0065 0.3842 0.6456 1.0
C C16 2 0.0075 0.2226 0.1835 1.0
C C17 2 0.1193 0.4799 0.6648 1.0
C C18 2 0.1217 0.6869 0.7425 1.0
C C19 2 0.1317 0.2218 0.6351 1.0
C C20 2 0.1469 0.1252 0.8483 1.0
C C21 2 0.1797 0.8043 0.4140 1.0
C C22 2 0.1916 0.5728 0.3562 1.0
C C23 2 0.2190 0.1004 0.7480 1.0
C C24 2 0.2264 0.0111 0.9489 1.0
C C25 2 0.3400 0.4207 0.3439 1.0
C C26 2 0.3740 0.9590 0.7495 1.0
C C27 2 0.3786 0.8706 0.9491 1.0
C C28 2 0.4529 0.8441 0.8494 1.0
C C29 2 0.4567 0.7427 0.0561 1.0
S S30 2 0.3032 0.9069 0.4528 1.0
N N31 2 0.0131 0.1626 0.5770 1.0
N N32 2 0.2762 0.6783 0.3736 1.0
O O33 2 0.0206 0.5890 0.7169 1.0
O O34 2 0.2879 0.4574 0.6400 1.0
F F35 2 0.3505 0.3394 0.9419 1.0
F F36 2 0.3667 0.6350 0.0740 1.0
F F37 2 0.4295 0.7989 0.1452 1.0
]
|
[0.303,0.303,0.162,0.212,0.463,0.247,0.298,0.528,0.309,0.521,0.24,0.227,0.534,0.223,0.488,0.494,0.625,0.245,0.278,0.281,1.0,0.5,0.259,0.236,0.222,0.217,0.205,0.198,0.186,0.157,0.147,0.146,0.14,0.135,0.134,0.13,0.124,0.124,0.123,0.123]
|
COD
|
2207399
|
C14H17CuN9O3
|
data_[Cu4H56C56N36O12]
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 [Cc]
_cell_length_a [13.5526]
_cell_length_b [9.5725]
_cell_length_c [14.3309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CuH14C14(N3O)3]
_chemical_formula_sum '[Cu4 H56 C56 N36 O12]'
_cell_volume [1697.4939]
_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 0.0048 0.4328 0.2522 1.0
H H1 4 0.0183 0.3736 0.5395 1.0
H H2 4 0.0297 0.2979 0.6409 1.0
H H3 4 0.0746 0.0115 0.7031 1.0
H H4 4 0.1397 0.0982 0.0962 1.0
H H5 4 0.1835 0.1653 0.8254 1.0
H H6 4 0.2222 0.3689 0.5964 1.0
H H7 4 0.2380 0.3283 0.3504 1.0
H H8 4 0.2977 0.1128 0.0386 1.0
H H9 4 0.3371 0.0889 0.4966 1.0
H H10 4 0.3617 0.1968 0.8479 1.0
H H11 4 0.3690 0.1926 0.1398 1.0
H H12 4 0.3871 0.4759 0.6972 1.0
H H13 4 0.3937 0.3698 0.3237 1.0
H H14 4 0.4524 0.0807 0.4959 1.0
C C15 4 0.0305 0.3881 0.6104 1.0
C C16 4 0.1378 0.4590 0.6671 1.0
C C17 4 0.1453 0.0267 0.7109 1.0
C C18 4 0.1842 0.9593 0.6488 1.0
C C19 4 0.2106 0.1168 0.7846 1.0
C C20 4 0.2269 0.4303 0.6483 1.0
C C21 4 0.2356 0.3903 0.2995 1.0
C C22 4 0.2923 0.0212 0.1665 1.0
C C23 4 0.3176 0.1352 0.7983 1.0
C C24 4 0.3254 0.4946 0.7084 1.0
C C25 4 0.3295 0.4147 0.2836 1.0
C C26 4 0.3471 0.1009 0.1096 1.0
C C27 4 0.4139 0.0941 0.5393 1.0
C C28 4 0.4403 0.2379 0.5881 1.0
N N29 4 0.0206 0.3813 0.8138 1.0
N N30 4 0.0625 0.3453 0.3859 1.0
N N31 4 0.0866 0.2259 0.3961 1.0
N N32 4 0.0868 0.3596 0.8973 1.0
N N33 4 0.1142 0.1107 0.4141 1.0
N N34 4 0.1419 0.4550 0.2425 1.0
N N35 4 0.1480 0.3283 0.9782 1.0
N N36 4 0.3574 0.0654 0.7409 1.0
N N37 4 0.4437 0.0192 0.1167 1.0
O O38 4 0.3831 0.3694 0.9963 1.0
O O39 4 0.4201 0.3404 0.5316 1.0
O O40 4 0.4830 0.2428 0.6849 1.0
]
|
[0.516,0.516,0.389,0.3,0.814,0.814,0.267,0.334,0.807,0.807,0.15,0.219,0.145,0.15,0.261,0.578,0.755,0.219,0.202,0.508,1.0,0.98,0.951,0.942,0.742,0.731,0.645,0.624,0.584,0.576,0.547,0.534,0.526,0.521,0.412,0.399,0.395,0.371,0.356,0.329]
|
COD
|
2022309
|
C14H38Cl4N2Sn
|
data_[Sn4H152C56N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9199]
_cell_length_b [13.1459]
_cell_length_c [17.9105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH38C14(NCl2)2]
_chemical_formula_sum '[Sn4 H152 C56 N8 Cl16]'
_cell_volume [2441.5447]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2747 0.0625 0.8034 1.0
H H1 4 0.0214 0.1417 0.1036 1.0
H H2 4 0.0257 0.1150 0.3778 1.0
H H3 4 0.0470 0.1230 0.2450 1.0
H H4 4 0.0925 0.7252 0.5426 1.0
H H5 4 0.0965 0.5316 0.9549 1.0
H H6 4 0.1144 0.5168 0.8188 1.0
H H7 4 0.1209 0.0011 0.1806 1.0
H H8 4 0.1221 0.1074 0.6634 1.0
H H9 4 0.1224 0.0240 0.0421 1.0
H H10 4 0.1292 0.1362 0.0091 1.0
H H11 4 0.1297 0.0658 0.5113 1.0
H H12 4 0.1533 0.2047 0.1342 1.0
H H13 4 0.1576 0.1730 0.2726 1.0
H H14 4 0.1664 0.1645 0.4113 1.0
H H15 4 0.1707 0.7223 0.9908 1.0
H H16 4 0.1845 0.5016 0.1587 1.0
H H17 4 0.2020 0.6989 0.6875 1.0
H H18 4 0.2066 0.6648 0.5238 1.0
H H19 4 0.2407 0.0115 0.4849 1.0
H H20 4 0.2437 0.6574 0.1207 1.0
H H21 4 0.2515 0.0391 0.3486 1.0
H H22 4 0.2535 0.0879 0.0721 1.0
H H23 4 0.2544 0.0621 0.2100 1.0
H H24 4 0.2659 0.0997 0.6589 1.0
H H25 4 0.3113 0.6361 0.6652 1.0
H H26 4 0.3121 0.6736 0.8298 1.0
H H27 4 0.3191 0.1159 0.9493 1.0
H H28 4 0.3331 0.5051 0.4468 1.0
H H29 4 0.3583 0.7166 0.1012 1.0
H H30 4 0.3660 0.6990 0.2650 1.0
H H31 4 0.4151 0.6558 0.9736 1.0
H H32 4 0.4194 0.2221 0.6133 1.0
H H33 4 0.4232 0.6087 0.8114 1.0
H H34 4 0.4353 0.1826 0.4881 1.0
H H35 4 0.4484 0.0666 0.9413 1.0
H H36 4 0.4550 0.7480 0.7410 1.0
H H37 4 0.4706 0.7089 0.4029 1.0
H H38 4 0.4776 0.0852 0.5439 1.0
C C39 4 0.1166 0.1357 0.1212 1.0
C C40 4 0.1191 0.0996 0.3964 1.0
C C41 4 0.1492 0.0301 0.4683 1.0
C C42 4 0.1571 0.0503 0.3310 1.0
C C43 4 0.1592 0.0921 0.0554 1.0
C C44 4 0.1594 0.0696 0.1933 1.0
C C45 4 0.1772 0.7318 0.5350 1.0
C C46 4 0.2021 0.0677 0.6795 1.0
C C47 4 0.2733 0.7251 0.1093 1.0
C C48 4 0.2863 0.7047 0.6780 1.0
C C49 4 0.3545 0.0596 0.9266 1.0
C C50 4 0.3971 0.6783 0.8211 1.0
C C51 4 0.4945 0.7205 0.8940 1.0
C C52 4 0.4996 0.6552 0.9652 1.0
N N53 4 0.1207 0.1137 0.2591 1.0
N N54 4 0.3842 0.7421 0.7504 1.0
Cl Cl55 4 0.0632 0.1431 0.8106 1.0
Cl Cl56 4 0.1838 0.6213 0.3044 1.0
Cl Cl57 4 0.3675 0.2472 0.8049 1.0
Cl Cl58 4 0.4833 0.5191 0.2890 1.0
]
|
[0.278,0.244,0.472,0.392,0.189,0.301,0.221,0.353,0.395,0.598,0.418,0.517,0.391,0.171,0.333,0.316,0.312,0.284,0.472,0.4,1.0,0.969,0.765,0.717,0.652,0.646,0.613,0.557,0.537,0.505,0.49,0.483,0.48,0.462,0.455,0.453,0.445,0.428,0.415,0.412]
|
COD
|
2202561
|
C10H22Cl2CuN2
|
data_[Cu2H44C20N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.8574]
_cell_length_b [10.5950]
_cell_length_c [8.0634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CuH22C10(NCl)2]
_chemical_formula_sum '[Cu2 H44 C20 N4 Cl4]'
_cell_volume [662.2175]
_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 0.7893 0.0000 1.0
H H1 4 0.0409 0.1755 0.2558 1.0
H H2 4 0.0492 0.8574 0.3794 1.0
H H3 4 0.0819 0.0032 0.4068 1.0
H H4 4 0.0900 0.9519 0.7616 1.0
H H5 4 0.1070 0.3659 0.1595 1.0
H H6 4 0.1393 0.4055 0.7556 1.0
H H7 4 0.1505 0.4820 0.5955 1.0
H H8 4 0.1736 0.2929 0.0381 1.0
H H9 4 0.1737 0.0551 0.0391 1.0
H H10 4 0.1814 0.3357 0.6114 1.0
H H11 4 0.2364 0.1752 0.3090 1.0
C C12 4 0.0314 0.9368 0.3151 1.0
C C13 4 0.0903 0.2909 0.0835 1.0
C C14 4 0.0906 0.0539 0.0866 1.0
C C15 4 0.1195 0.1746 0.2040 1.0
C C16 4 0.1974 0.4123 0.6817 1.0
N N17 4 0.1155 0.9334 0.1903 1.0
Cl Cl18 4 0.0970 0.6403 0.2265 1.0
]
|
[0.934,0.961,0.97,0.998,0.997,0.292,0.838,0.6,0.332,0.139,0.872,0.731,0.753,0.317,0.469,0.627,0.911,0.641,0.612,0.594,1.0,0.959,0.647,0.375,0.267,0.027,0.015,0.014,0.012,0.011,0.008,0.008,0.007,0.007,0.006,0.006,0.006,0.006,0.006,0.006]
|
COD
|
2203544
|
C11H16O4S
|
data_[H64C44S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0232]
_cell_length_b [10.6255]
_cell_length_c [11.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C11SO4]
_chemical_formula_sum '[H64 C44 S4 O16]'
_cell_volume [1135.1258]
_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 0.6974 0.0624 1.0
H H1 4 0.0258 0.0579 0.4298 1.0
H H2 4 0.0555 0.6421 0.1915 1.0
H H3 4 0.0921 0.6543 0.4131 1.0
H H4 4 0.1241 0.6008 0.5431 1.0
H H5 4 0.1520 0.0939 0.2450 1.0
H H6 4 0.1614 0.5802 0.8634 1.0
H H7 4 0.2346 0.2253 0.5917 1.0
H H8 4 0.2495 0.6814 0.5325 1.0
H H9 4 0.2716 0.5166 0.4005 1.0
H H10 4 0.3104 0.5856 0.8574 1.0
H H11 4 0.3163 0.1313 0.3390 1.0
H H12 4 0.3359 0.0466 0.1509 1.0
H H13 4 0.3700 0.6105 0.0680 1.0
H H14 4 0.3990 0.0646 0.6820 1.0
H H15 4 0.4493 0.5082 0.6104 1.0
C C16 4 0.0160 0.1415 0.3935 1.0
C C17 4 0.1435 0.1841 0.8436 1.0
C C18 4 0.1670 0.1858 0.4018 1.0
C C19 4 0.1697 0.6198 0.4907 1.0
C C20 4 0.2236 0.0958 0.3314 1.0
C C21 4 0.2381 0.5030 0.4648 1.0
C C22 4 0.2515 0.5367 0.8870 1.0
C C23 4 0.2799 0.1934 0.5427 1.0
C C24 4 0.3321 0.5345 0.0272 1.0
C C25 4 0.3455 0.0671 0.5960 1.0
C C26 4 0.3648 0.0444 0.0860 1.0
S S27 4 0.4332 0.1970 0.0763 1.0
O O28 4 0.1249 0.0952 0.9201 1.0
O O29 4 0.1366 0.1587 0.7430 1.0
O O30 4 0.4509 0.7258 0.3006 1.0
O O31 4 0.4703 0.1955 0.9717 1.0
]
|
[0.215,0.185,0.192,0.143,0.339,0.288,0.346,0.235,0.315,0.168,0.271,0.391,0.3,0.548,0.518,0.485,0.382,0.394,0.331,0.428,1.0,0.619,0.507,0.477,0.469,0.439,0.429,0.421,0.395,0.39,0.34,0.326,0.308,0.284,0.283,0.273,0.269,0.232,0.22,0.215]
|
COD
|
2227258
|
C12H24O4
|
data_[H96C48O16]
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 [13.6602]
_cell_length_b [5.9370]
_cell_length_c [19.9003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C3O]
_chemical_formula_sum '[H96 C48 O16]'
_cell_volume [1320.0955]
_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 4 0.0067 0.6936 0.6252 1.0
H H1 4 0.0338 0.2026 0.6615 1.0
H H2 4 0.0428 0.7039 0.5617 1.0
H H3 4 0.0489 0.1157 0.4442 1.0
H H4 4 0.0806 0.0148 0.7311 1.0
H H5 4 0.1166 0.5211 0.7655 1.0
H H6 4 0.1454 0.0389 0.6186 1.0
H H7 4 0.1588 0.1598 0.3368 1.0
H H8 4 0.1601 0.6571 0.4774 1.0
H H9 4 0.1966 0.6455 0.1897 1.0
H H10 4 0.1981 0.6743 0.3737 1.0
H H11 4 0.2248 0.6648 0.0512 1.0
H H12 4 0.2316 0.1693 0.0618 1.0
H H13 4 0.2333 0.1632 0.2290 1.0
H H14 4 0.2754 0.1562 0.8002 1.0
H H15 4 0.2873 0.0084 0.1402 1.0
H H16 4 0.2907 0.1370 0.9687 1.0
H H17 4 0.3154 0.6508 0.8333 1.0
H H18 4 0.3588 0.0322 0.4040 1.0
H H19 4 0.4111 0.5510 0.1681 1.0
H H20 4 0.4323 0.1292 0.0369 1.0
H H21 4 0.4444 0.1990 0.2006 1.0
H H22 4 0.4711 0.6794 0.1024 1.0
H H23 4 0.4808 0.1002 0.8410 1.0
C C24 4 0.0225 0.7061 0.0934 1.0
C C25 4 0.1029 0.1053 0.7000 1.0
C C26 4 0.1258 0.5520 0.1511 1.0
C C27 4 0.1837 0.0776 0.3057 1.0
C C28 4 0.2079 0.2464 0.2597 1.0
C C29 4 0.2347 0.7439 0.5139 1.0
C C30 4 0.2708 0.7334 0.9124 1.0
C C31 4 0.2914 0.5673 0.8647 1.0
C C32 4 0.3053 0.0895 0.1050 1.0
C C33 4 0.3388 0.5808 0.5645 1.0
C C34 4 0.3590 0.0360 0.0054 1.0
C C35 4 0.4516 0.7074 0.6295 1.0
O O36 4 0.2531 0.6104 0.9654 1.0
O O37 4 0.3712 0.6257 0.4570 1.0
O O38 4 0.3963 0.2500 0.1533 1.0
O O39 4 0.4375 0.6821 0.1872 1.0
]
|
[0.264,0.513,0.58,0.204,0.356,0.223,0.334,0.194,0.348,0.54,0.429,0.855,0.8,0.503,0.747,0.931,0.613,0.367,0.176,0.662,1.0,0.859,0.834,0.708,0.688,0.622,0.59,0.537,0.532,0.489,0.472,0.469,0.447,0.445,0.393,0.39,0.386,0.383,0.363,0.34]
|
COD
|
2220544
|
C7H3ClN2O2
|
data_[H6C14N4Cl2O4]
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 [7.2260]
_cell_length_b [7.7610]
_cell_length_c [7.7970]
_cell_angle_alpha [110.2700]
_cell_angle_beta [91.8600]
_cell_angle_gamma [107.2200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C7N2ClO2]
_chemical_formula_sum '[H6 C14 N4 Cl2 O4]'
_cell_volume [387.3237]
_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 0.2999 0.6648 0.1892 1.0
H H1 2 0.3319 0.1488 0.1444 1.0
H H2 2 0.3418 0.7057 0.7106 1.0
C C3 2 0.0867 0.2967 0.0690 1.0
C C4 2 0.2863 0.3882 0.1587 1.0
C C5 2 0.3307 0.4305 0.6717 1.0
C C6 2 0.3710 0.5906 0.2117 1.0
C C7 2 0.3897 0.2830 0.1843 1.0
C C8 2 0.4139 0.6306 0.7290 1.0
C C9 2 0.4384 0.3252 0.7025 1.0
N N10 2 0.0736 0.7724 0.0090 1.0
N N11 2 0.3567 0.1130 0.6413 1.0
Cl Cl12 2 0.0880 0.3226 0.5711 1.0
O O13 2 0.2991 0.0203 0.4775 1.0
O O14 2 0.3498 0.0413 0.7577 1.0
]
|
[0.29,0.336,0.257,0.436,0.308,0.354,0.348,0.315,0.404,0.235,0.276,0.596,0.549,0.442,0.44,0.324,0.37,0.166,0.298,0.479,1.0,0.493,0.341,0.245,0.174,0.174,0.154,0.148,0.143,0.139,0.129,0.128,0.117,0.113,0.113,0.11,0.097,0.097,0.091,0.09]
|
COD
|
2203064
|
C7H10O3
|
data_[H40C28O12]
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 [7.2608]
_cell_length_b [5.0643]
_cell_length_c [19.9397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C7O3]
_chemical_formula_sum '[H40 C28 O12]'
_cell_volume [732.2676]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0230 0.0290 0.2640 1.0
H H1 4 0.0465 0.7070 0.0873 1.0
H H2 4 0.0516 0.6810 0.3700 1.0
H H3 4 0.1359 0.6850 0.9373 1.0
H H4 4 0.2174 0.0940 0.6959 1.0
H H5 4 0.2780 0.0470 0.0157 1.0
H H6 4 0.3180 0.1550 0.8140 1.0
H H7 4 0.3200 0.1660 0.8929 1.0
H H8 4 0.4020 0.1840 0.5320 1.0
H H9 4 0.4180 0.5610 0.3580 1.0
C C10 4 0.0327 0.7029 0.9065 1.0
C C11 4 0.0883 0.5414 0.1088 1.0
C C12 4 0.1526 0.1784 0.5683 1.0
C C13 4 0.1645 0.5729 0.1805 1.0
C C14 4 0.2888 0.2172 0.0365 1.0
C C15 4 0.3216 0.7282 0.6855 1.0
C C16 4 0.3881 0.1216 0.8538 1.0
O O17 4 0.0278 0.6625 0.2231 1.0
O O18 4 0.3283 0.5420 0.7230 1.0
O O19 4 0.4506 0.7101 0.1430 1.0
]
|
[0.246,0.26,0.285,0.218,0.218,0.443,0.422,0.099,0.498,0.244,0.546,0.39,0.603,0.624,0.5,0.375,0.613,0.342,0.635,0.571,1.0,0.917,0.448,0.409,0.278,0.27,0.27,0.265,0.26,0.258,0.247,0.237,0.222,0.216,0.214,0.207,0.206,0.196,0.191,0.169]
|
COD
|
2210485
|
C6H2Cl3I
|
data_[H8C24I4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [16.4873]
_cell_length_b [4.0530]
_cell_length_c [12.7746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H2C6ICl3]
_chemical_formula_sum '[H8 C24 I4 Cl12]'
_cell_volume [853.6374]
_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 0.0643 0.5328 0.3843 0.036
H H1 4 0.1672 0.6948 0.9686 0.339
H H2 4 0.1834 0.6714 0.9514 0.625
H H3 4 0.1992 0.4823 0.3437 0.036
H H4 4 0.2266 0.4567 0.3326 0.625
H H5 4 0.2443 0.4858 0.3471 0.339
C C6 4 0.0794 0.7560 0.5250 0.036
C C7 4 0.0952 0.7320 0.5039 0.625
C C8 4 0.1040 0.6120 0.4319 0.036
C C9 4 0.1090 0.7470 0.5145 0.339
C C10 4 0.1232 0.5850 0.4143 0.625
C C11 4 0.1365 0.8740 0.5961 0.036
C C12 4 0.1407 0.6030 0.4242 0.339
C C13 4 0.1506 0.8550 0.5776 0.625
C C14 4 0.1628 0.8710 0.5896 0.339
C C15 4 0.1830 0.5820 0.4077 0.036
C C16 4 0.2074 0.5600 0.3947 0.625
C C17 4 0.2192 0.8440 0.5716 0.036
C C18 4 0.2237 0.5850 0.4090 0.339
C C19 4 0.2241 0.7060 0.9803 0.339
C C20 4 0.2333 0.8260 0.5576 0.625
C C21 4 0.2399 0.6830 0.9652 0.625
C C22 4 0.2420 0.7000 0.4790 0.036
C C23 4 0.2449 0.8490 0.5729 0.339
I I24 4 0.0190 0.2064 0.0342 0.339
I I25 4 0.0990 0.0930 0.7399 0.036
I I26 4 0.1084 0.0672 0.7202 0.625
Cl Cl27 4 0.0065 0.2459 0.0292 0.625
Cl Cl28 4 0.0221 0.2090 0.0529 0.036
Cl Cl29 4 0.0587 0.4318 0.3206 0.625
Cl Cl30 4 0.0761 0.4370 0.3329 0.339
Cl Cl31 4 0.1263 0.0430 0.7022 0.339
Cl Cl32 4 0.1580 0.6550 0.9440 0.036
Cl Cl33 4 0.1861 0.0000 0.1614 0.339
Cl Cl34 4 0.1977 0.9843 0.1448 0.625
Cl Cl35 4 0.2096 0.9870 0.1570 0.036
]
|
[0.142,0.142,0.195,0.195,0.531,0.531,0.557,0.313,0.507,0.313,0.507,0.557,0.589,0.589,0.077,0.362,0.362,0.669,0.669,0.252,1.0,0.957,0.457,0.442,0.437,0.434,0.393,0.391,0.386,0.384,0.383,0.382,0.382,0.38,0.323,0.298,0.295,0.251,0.25,0.236]
|
COD
|
2239776
|
C14H16CdCl2N4OS
|
data_[Cd4H64C56S4N16Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7213]
_cell_length_b [12.9759]
_cell_length_c [19.2297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH16C14SN4Cl2O]
_chemical_formula_sum '[Cd4 H64 C56 S4 N16 Cl8 O4]'
_cell_volume [1828.9789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.4422 0.6327 0.9328 1.0
H H1 4 0.0036 0.0473 0.2015 1.0
H H2 4 0.0433 0.2440 0.6613 1.0
H H3 4 0.0922 0.5012 0.9458 1.0
H H4 4 0.1239 0.6895 0.5358 1.0
H H5 4 0.1555 0.5931 0.1218 1.0
H H6 4 0.1600 0.2270 0.7320 1.0
H H7 4 0.1633 0.6965 0.6603 1.0
H H8 4 0.2043 0.6157 0.2458 1.0
H H9 4 0.2089 0.5455 0.4863 1.0
H H10 4 0.2116 0.1843 0.9116 1.0
H H11 4 0.2660 0.0858 0.8762 1.0
H H12 4 0.3480 0.0889 0.0601 1.0
H H13 4 0.3880 0.2278 0.3570 1.0
H H14 4 0.3921 0.0827 0.1846 1.0
H H15 4 0.4146 0.1463 0.9369 1.0
H H16 4 0.4309 0.1470 0.7569 1.0
C C17 4 0.0198 0.0379 0.2511 1.0
C C18 4 0.0739 0.0088 0.3961 1.0
C C19 4 0.0753 0.5651 0.1440 1.0
C C20 4 0.1034 0.5790 0.2174 1.0
C C21 4 0.1674 0.5172 0.7947 1.0
C C22 4 0.1762 0.6341 0.5657 1.0
C C23 4 0.2006 0.6385 0.6404 1.0
C C24 4 0.2285 0.5491 0.5365 1.0
C C25 4 0.2671 0.1817 0.6591 1.0
C C26 4 0.2797 0.5575 0.6848 1.0
C C27 4 0.3055 0.1528 0.8959 1.0
C C28 4 0.3066 0.5617 0.7646 1.0
C C29 4 0.3101 0.0314 0.0804 1.0
C C30 4 0.3364 0.0279 0.1548 1.0
S S31 4 0.2296 0.1776 0.5677 1.0
N N32 4 0.1450 0.2202 0.6867 1.0
N N33 4 0.1933 0.5321 0.8666 1.0
N N34 4 0.4208 0.1458 0.7102 1.0
N N35 4 0.4455 0.6022 0.8117 1.0
Cl Cl36 4 0.2721 0.7016 0.3894 1.0
Cl Cl37 4 0.4349 0.6025 0.0583 1.0
O O38 4 0.3410 0.2144 0.8418 1.0
]
|
[0.279,0.415,0.457,0.311,0.334,0.438,0.326,0.269,0.448,0.406,0.3,0.134,0.454,0.58,0.39,0.542,0.551,0.257,0.424,0.288,1.0,0.9,0.804,0.646,0.61,0.566,0.492,0.46,0.429,0.408,0.405,0.404,0.395,0.393,0.364,0.355,0.347,0.336,0.326,0.325]
|
COD
|
2206373
|
C16H18
|
data_[H36C32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6018]
_cell_length_b [7.7685]
_cell_length_c [11.6547]
_cell_angle_alpha [77.1060]
_cell_angle_beta [81.0470]
_cell_angle_gamma [64.5060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C8]
_chemical_formula_sum '[H36 C32]'
_cell_volume [604.1926]
_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 0.0734 0.3565 0.8436 1.0
H H1 2 0.1035 0.9837 0.6016 1.0
H H2 2 0.1180 0.1356 0.8644 1.0
H H3 2 0.1222 0.1977 0.3354 1.0
H H4 2 0.1515 0.6127 0.3083 1.0
H H5 2 0.1677 0.3584 0.4956 1.0
H H6 2 0.1720 0.8229 0.0290 1.0
H H7 2 0.2226 0.7129 0.3828 1.0
H H8 2 0.2372 0.4736 0.5593 1.0
H H9 2 0.2554 0.5995 0.0303 1.0
H H10 2 0.2786 0.7260 0.2468 1.0
H H11 2 0.2898 0.2011 0.8499 1.0
H H12 2 0.3093 0.2486 0.5978 1.0
H H13 2 0.3104 0.7339 0.9231 1.0
H H14 2 0.3735 0.9342 0.4705 1.0
H H15 2 0.4039 0.4807 0.8063 1.0
H H16 2 0.4104 0.1596 0.2239 1.0
H H17 2 0.4232 0.1757 0.0221 1.0
C C18 2 0.0334 0.7553 0.9202 1.0
C C19 2 0.0416 0.7631 0.7977 1.0
C C20 2 0.1272 0.2041 0.2544 1.0
C C21 2 0.1433 0.2212 0.0120 1.0
C C22 2 0.1574 0.2294 0.8805 1.0
C C23 2 0.2088 0.7251 0.9812 1.0
C C24 2 0.2170 0.8719 0.6168 1.0
C C25 2 0.2222 0.7366 0.7185 1.0
C C26 2 0.2564 0.6450 0.3176 1.0
C C27 2 0.2748 0.3539 0.5321 1.0
C C28 2 0.2998 0.1811 0.1881 1.0
C C29 2 0.3070 0.1904 0.0671 1.0
C C30 2 0.3798 0.8414 0.5377 1.0
C C31 2 0.3968 0.5716 0.7380 1.0
C C32 2 0.4398 0.4617 0.3411 1.0
C C33 2 0.4479 0.3243 0.4436 1.0
]
|
[0.953,0.922,0.323,0.896,0.665,0.865,0.948,0.92,0.273,0.751,0.929,0.906,0.763,0.579,0.955,0.954,0.832,0.549,0.881,0.712,1.0,0.971,0.941,0.813,0.784,0.729,0.722,0.712,0.707,0.695,0.692,0.678,0.672,0.667,0.655,0.636,0.625,0.62,0.616,0.615]
|
COD
|
2224297
|
C35H51Cl2N5NiO3
|
data_[Ni2H102C70N10Cl4O6]
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 [P-1]
_cell_length_a [11.8980]
_cell_length_b [12.5880]
_cell_length_c [14.8720]
_cell_angle_alpha [104.7690]
_cell_angle_beta [95.3680]
_cell_angle_gamma [111.3990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH51C35N5Cl2O3]
_chemical_formula_sum '[Ni2 H102 C70 N10 Cl4 O6]'
_cell_volume [1961.8110]
_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 1 0.5000 0.5000 0.0000 1.0
Ni Ni1 1 0.5000 0.5000 0.5000 1.0
H H2 2 0.0090 0.6692 0.6156 1.0
H H3 2 0.0198 0.3480 0.7907 0.52
H H4 2 0.0249 0.3525 0.7903 0.48
H H5 2 0.0319 0.9802 0.6788 1.0
H H6 2 0.0333 0.9006 0.4193 1.0
H H7 2 0.0353 0.6623 0.1187 0.52
H H8 2 0.0441 0.6583 0.3088 0.48
H H9 2 0.0442 0.1625 0.9921 1.0
H H10 2 0.0487 0.5696 0.3147 0.52
H H11 2 0.0579 0.7326 0.8776 1.0
H H12 2 0.0742 0.6395 0.0860 0.48
H H13 2 0.1026 0.7550 0.2589 0.48
H H14 2 0.1064 0.0247 0.0884 1.0
H H15 2 0.1070 0.7569 0.2181 0.52
H H16 2 0.1098 0.1176 0.2433 1.0
H H17 2 0.1320 0.5004 0.2847 0.52
H H18 2 0.1477 0.5998 0.8964 1.0
H H19 2 0.1550 0.2176 0.5603 1.0
H H20 2 0.1569 0.4732 0.2344 0.48
H H21 2 0.1736 0.9048 0.8466 1.0
H H22 2 0.1775 0.1711 0.7585 1.0
H H23 2 0.1926 0.6387 0.3388 0.52
H H24 2 0.1994 0.7909 0.5981 1.0
H H25 2 0.2046 0.4214 0.4258 1.0
H H26 2 0.2049 0.3703 0.9161 1.0
H H27 2 0.2070 0.4968 0.1649 0.52
H H28 2 0.2113 0.9020 0.4945 1.0
H H29 2 0.2120 0.5962 0.3162 0.48
H H30 2 0.2246 0.3292 0.0050 1.0
H H31 2 0.2248 0.5065 0.6041 1.0
H H32 2 0.2368 0.3090 0.4031 1.0
H H33 2 0.2734 0.5793 0.2278 0.48
H H34 2 0.2956 0.9065 0.1820 1.0
H H35 2 0.3129 0.0956 0.2734 1.0
H H36 2 0.3191 0.5279 0.8402 1.0
H H37 2 0.3237 0.3689 0.5602 1.0
H H38 2 0.3301 0.5789 0.9959 1.0
H H39 2 0.3313 0.6435 0.5355 1.0
H H40 2 0.3406 0.1605 0.9096 1.0
H H41 2 0.3468 0.5242 0.6680 1.0
H H42 2 0.3519 0.3178 0.8639 1.0
H H43 2 0.3652 0.2195 0.4555 1.0
H H44 2 0.3690 0.9444 0.8215 1.0
H H45 2 0.3723 0.7031 0.6462 1.0
H H46 2 0.3734 0.2380 0.0172 1.0
H H47 2 0.3943 0.4660 0.3337 1.0
H H48 2 0.4020 0.4374 0.1324 1.0
H H49 2 0.4233 0.8257 0.2347 1.0
H H50 2 0.4293 0.8989 0.5334 1.0
H H51 2 0.4367 0.0793 0.6248 1.0
H H52 2 0.4482 0.6323 0.8556 1.0
H H53 2 0.4514 0.7860 0.0274 1.0
H H54 2 0.4540 0.3180 0.3543 1.0
H H55 2 0.4542 0.8104 0.8376 1.0
H H56 2 0.4614 0.7281 0.1081 1.0
H H57 2 0.4745 0.5849 0.3685 1.0
H H58 2 0.4873 0.5548 0.1737 1.0
H H59 2 0.4979 0.2469 0.5073 1.0
C C60 2 0.0129 0.7157 0.5754 1.0
C C61 2 0.0293 0.8535 0.4590 1.0
C C62 2 0.0335 0.0169 0.7420 1.0
C C63 2 0.0425 0.1270 0.9286 1.0
C C64 2 0.0475 0.9859 0.1193 1.0
C C65 2 0.0504 0.0406 0.2117 1.0
C C66 2 0.0550 0.6740 0.1860 0.52
C C67 2 0.0839 0.2179 0.5287 1.0
C C68 2 0.0949 0.2893 0.4711 1.0
C C69 2 0.1215 0.1311 0.7907 1.0
C C70 2 0.1230 0.5750 0.2929 0.52
C C71 2 0.1279 0.7882 0.5646 1.0
C C72 2 0.1295 0.1883 0.8851 1.0
C C73 2 0.1351 0.8556 0.5043 1.0
C C74 2 0.1388 0.7483 0.8709 1.0
C C75 2 0.1692 0.5414 0.1436 0.52
C C76 2 0.1923 0.6681 0.8810 1.0
C C77 2 0.2083 0.8505 0.8508 1.0
C C78 2 0.2160 0.3620 0.4520 1.0
C C79 2 0.2265 0.3125 0.9379 1.0
C C80 2 0.3108 0.6912 0.8681 1.0
C C81 2 0.3113 0.5225 0.6060 1.0
C C82 2 0.3246 0.8759 0.8368 1.0
C C83 2 0.3520 0.9476 0.2396 1.0
C C84 2 0.3607 0.0594 0.2950 1.0
C C85 2 0.3726 0.6090 0.8795 1.0
C C86 2 0.3740 0.7947 0.8463 1.0
C C87 2 0.3745 0.6409 0.5930 1.0
C C88 2 0.3889 0.2397 0.9546 1.0
C C89 2 0.4289 0.8997 0.2721 1.0
C C90 2 0.4410 0.1149 0.3818 1.0
C C91 2 0.4477 0.2302 0.4460 1.0
C C92 2 0.4762 0.7274 0.0450 1.0
C C93 2 0.4851 0.9383 0.5914 1.0
C C94 2 0.4885 0.0458 0.6447 1.0
C C95 2 0.0540 0.6710 0.2490 0.48
C C96 2 0.1150 0.6000 0.1107 0.48
C C97 2 0.1970 0.5590 0.2488 0.48
N N98 2 0.1184 0.6000 0.2011 1.0
N N99 2 0.3216 0.4244 0.5318 1.0
N N100 2 0.3521 0.3308 0.9270 1.0
N N101 2 0.4030 0.6078 0.9772 1.0
N N102 2 0.4979 0.3356 0.4135 1.0
Cl Cl103 2 0.3130 0.3044 0.2090 1.0
Cl Cl104 2 0.3876 0.2989 0.6957 1.0
O O105 2 0.1663 0.5459 0.0606 1.0
O O106 2 0.4186 0.5291 0.3813 1.0
O O107 2 0.4312 0.5066 0.1254 1.0
]
|
[0.211,0.267,0.191,0.098,0.196,0.14,0.235,0.19,0.091,0.223,0.231,0.088,0.29,0.306,0.259,0.313,0.459,0.182,0.295,0.358,1.0,0.573,0.571,0.48,0.476,0.455,0.437,0.408,0.406,0.405,0.394,0.39,0.386,0.373,0.367,0.357,0.349,0.344,0.335,0.314]
|
COD
|
2223613
|
C10H24N4O17P4Zn
|
data_[Zn4P16H96C40N16O68]
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
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 [12.0890]
_cell_length_b [9.8580]
_cell_length_c [18.8310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnP4H24C10N4O17]
_chemical_formula_sum '[Zn4 P16 H96 C40 N16 O68]'
_cell_volume [2235.3039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0053 0.7500 1.0
P P1 8 0.1448 0.0867 0.1186 1.0
P P2 8 0.2307 0.4889 0.7408 1.0
H H3 8 0.0565 0.2530 0.7470 1.0
H H4 8 0.0738 0.4547 0.3302 1.0
H H5 8 0.0899 0.1090 0.8937 1.0
H H6 8 0.0966 0.2320 0.4069 1.0
H H7 8 0.1028 0.1940 0.5309 1.0
H H8 8 0.1135 0.4103 0.8685 1.0
H H9 8 0.1271 0.0631 0.0075 1.0
H H10 8 0.1343 0.4009 0.5983 1.0
H H11 8 0.1470 0.4178 0.0093 1.0
H H12 8 0.1661 0.3509 0.1823 1.0
H H13 8 0.1790 0.1876 0.9196 1.0
H H14 8 0.2154 0.2093 0.6806 1.0
C C15 8 0.1070 0.2965 0.4430 1.0
C C16 8 0.1282 0.3908 0.5491 1.0
C C17 8 0.1293 0.4936 0.3647 1.0
C C18 8 0.1351 0.4904 0.5001 1.0
C C19 8 0.2464 0.4752 0.3376 1.0
N N20 8 0.1105 0.2725 0.5120 1.0
N N21 8 0.1212 0.4294 0.4338 1.0
O O22 8 0.0421 0.0741 0.1581 1.0
O O23 8 0.1191 0.1537 0.9270 1.0
O O24 8 0.1205 0.0174 0.0432 1.0
O O25 8 0.1419 0.4055 0.2099 1.0
O O26 8 0.1615 0.0108 0.7920 1.0
O O27 8 0.1810 0.3498 0.7352 1.0
O O28 8 0.1872 0.2293 0.1106 1.0
O O29 8 0.2151 0.1590 0.6459 1.0
O O30 4 0.0000 0.2080 0.7500 1.0
]
|
[0.547,0.259,0.186,0.535,0.377,0.497,0.807,0.474,0.483,0.274,0.406,0.546,0.909,0.718,0.591,0.562,0.329,0.426,0.683,0.738,1.0,0.575,0.348,0.34,0.339,0.3,0.295,0.286,0.269,0.268,0.258,0.24,0.24,0.238,0.233,0.227,0.218,0.217,0.214,0.211]
|
COD
|
2218649
|
C88H84N8O26S4Zn8
|
data_[Zn16H168C176S8N16O52]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [18.1324]
_cell_length_b [18.1324]
_cell_length_c [13.3813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Zn4H42C44S2N4O13]
_chemical_formula_sum '[Zn16 H168 C176 S8 N16 O52]'
_cell_volume [4399.5564]
_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 8 0.0208 0.7857 0.8202 1.0
Zn Zn1 8 0.0901 0.1018 0.9959 1.0
H H2 8 0.0234 0.6998 0.1477 1.0
H H3 8 0.0260 0.5280 0.2760 1.0
H H4 8 0.0361 0.9030 0.4474 1.0
H H5 8 0.0393 0.3707 0.4215 1.0
H H6 8 0.0490 0.1516 0.5637 1.0
H H7 8 0.0510 0.5541 0.4874 1.0
H H8 8 0.0543 0.6413 0.0722 1.0
H H9 8 0.0610 0.3200 0.8550 1.0
H H10 8 0.0695 0.1452 0.3820 1.0
H H11 8 0.0710 0.2550 0.9040 1.0
H H12 8 0.0738 0.2633 0.5038 1.0
H H13 8 0.0769 0.7244 0.0619 1.0
H H14 8 0.0839 0.1519 0.2093 1.0
H H15 8 0.0845 0.3928 0.1362 1.0
H H16 8 0.0994 0.7692 0.2758 1.0
H H17 8 0.1435 0.8046 0.5502 1.0
H H18 8 0.1512 0.2202 0.3297 1.0
H H19 8 0.1528 0.7957 0.1909 1.0
H H20 8 0.1560 0.3227 0.2309 1.0
H H21 8 0.1793 0.7051 0.4522 1.0
H H22 8 0.1850 0.7622 0.2897 1.0
C C23 8 0.0008 0.2728 0.6172 1.0
C C24 8 0.0098 0.9006 0.1720 1.0
C C25 8 0.0163 0.3577 0.4811 1.0
C C26 8 0.0295 0.9029 0.3785 1.0
C C27 8 0.0330 0.1268 0.3399 1.0
C C28 8 0.0366 0.2929 0.5297 1.0
C C29 8 0.0377 0.5971 0.5205 1.0
C C30 8 0.0421 0.1295 0.2359 1.0
C C31 8 0.0439 0.1505 0.6328 1.0
C C32 8 0.0540 0.6812 0.6580 1.0
C C33 8 0.0639 0.0734 0.7880 1.0
C C34 8 0.0654 0.6857 0.1082 1.0
C C35 8 0.0666 0.0842 0.6828 1.0
C C36 8 0.0719 0.6158 0.6090 1.0
C C37 8 0.1453 0.7596 0.2424 1.0
C C38 8 0.1531 0.6906 0.7704 1.0
C C39 8 0.1695 0.7800 0.9138 1.0
C C40 8 0.1896 0.7832 0.5595 1.0
C C41 8 0.1903 0.2357 0.3696 1.0
C C42 8 0.1920 0.2205 0.0131 1.0
C C43 8 0.1926 0.7206 0.8544 1.0
C C44 8 0.2112 0.7235 0.5004 1.0
S S45 8 0.1427 0.6702 0.1884 1.0
N N46 8 0.0171 0.2088 0.6746 1.0
N N47 8 0.0873 0.7080 0.7462 1.0
O O48 8 0.0040 0.8964 0.0709 1.0
O O49 8 0.0340 0.1196 0.8529 1.0
O O50 8 0.0411 0.2894 0.8923 1.0
O O51 8 0.1043 0.8145 0.9085 1.0
O O52 8 0.1147 0.6172 0.2683 1.0
O O53 8 0.1341 0.1976 0.9597 1.0
O O54 4 0.0000 0.5000 0.3125 1.0
]
|
[0.297,0.494,0.328,0.263,0.269,0.446,0.361,0.559,0.319,0.209,0.862,0.579,0.505,0.712,0.209,0.278,0.628,0.613,0.567,0.283,1.0,0.977,0.971,0.824,0.743,0.739,0.68,0.654,0.529,0.483,0.48,0.475,0.46,0.418,0.416,0.39,0.382,0.382,0.38,0.364]
|
COD
|
2239419
|
C20H16CuN18O2
|
data_[Cu2H32C40N36O4]
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 [13.5910]
_cell_length_b [12.7840]
_cell_length_c [7.2160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH16C20(N9O)2]
_chemical_formula_sum '[Cu2 H32 C40 N36 O4]'
_cell_volume [1211.4355]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0803 0.0577 0.7060 1.0
H H2 4 0.0992 0.5452 0.2290 1.0
H H3 4 0.1892 0.5722 0.8403 1.0
H H4 4 0.2184 0.2147 0.8214 1.0
H H5 4 0.2568 0.6845 0.4222 1.0
H H6 4 0.3198 0.0157 0.5566 1.0
H H7 4 0.4213 0.2483 0.7073 1.0
H H8 4 0.4726 0.6155 0.1556 1.0
C C9 4 0.0460 0.2117 0.0740 1.0
C C10 4 0.1312 0.1604 0.2064 1.0
C C11 4 0.1928 0.0020 0.3358 1.0
C C12 4 0.2126 0.2115 0.3299 1.0
C C13 4 0.2719 0.0551 0.4635 1.0
C C14 4 0.3234 0.6999 0.4985 1.0
C C15 4 0.3559 0.5101 0.5495 1.0
C C16 4 0.3879 0.6181 0.5801 1.0
C C17 4 0.4480 0.6852 0.1339 1.0
C C18 4 0.4878 0.2328 0.7836 1.0
N N19 4 0.0249 0.1871 0.5456 1.0
N N20 4 0.0283 0.6522 0.5331 1.0
N N21 4 0.0671 0.6856 0.0846 1.0
N N22 4 0.0992 0.7187 0.6321 1.0
N N23 4 0.1226 0.0553 0.2078 1.0
N N24 4 0.2828 0.1588 0.4600 1.0
N N25 4 0.3329 0.0762 0.0284 1.0
N N26 4 0.3534 0.7006 0.0255 1.0
N N27 4 0.4826 0.6331 0.6911 1.0
O O28 4 0.1008 0.0104 0.7809 1.0
]
|
[0.417,0.89,0.562,0.471,0.46,0.15,0.284,0.495,0.43,0.464,0.517,0.31,0.285,0.647,0.718,0.161,0.494,0.643,0.342,0.724,1.0,0.184,0.097,0.091,0.079,0.076,0.07,0.07,0.059,0.054,0.051,0.051,0.049,0.049,0.048,0.046,0.046,0.045,0.044,0.044]
|
COD
|
2015523
|
C2H7LiO6P2
|
data_[Li4P8H28C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [C2/c]
_cell_length_a [16.1716]
_cell_length_b [8.4880]
_cell_length_c [5.3893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiP2H7(CO3)2]
_chemical_formula_sum '[Li4 P8 H28 C8 O24]'
_cell_volume [704.2048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0131 0.2500 1.0
P P1 8 0.1200 0.2564 0.0603 1.0
H H2 8 0.1788 0.2669 0.4443 1.0
H H3 8 0.1988 0.1403 0.8221 1.0
H H4 8 0.2419 0.1054 0.1188 1.0
H H5 4 0.0000 0.3894 0.7500 1.0
C C6 8 0.2158 0.1875 0.9942 1.0
O O7 8 0.0606 0.1201 0.0478 1.0
O O8 8 0.0787 0.3892 0.8679 1.0
O O9 8 0.1522 0.3327 0.3384 1.0
]
|
[0.578,0.334,0.266,0.82,0.567,0.257,0.924,0.944,0.59,0.771,0.553,0.255,0.342,0.57,0.456,0.562,0.794,0.956,0.813,0.796,1.0,0.933,0.903,0.642,0.503,0.491,0.455,0.362,0.361,0.353,0.352,0.282,0.267,0.262,0.253,0.253,0.212,0.184,0.181,0.161]
|
COD
|
2016405
|
C16H24N2OSe
|
data_[H96C64Se4N8O4]
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
Se 2.5500 1.1500 1.0133
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 [10.3880]
_cell_length_b [15.7150]
_cell_length_c [10.1518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C16SeN2O]
_chemical_formula_sum '[H96 C64 Se4 N8 O4]'
_cell_volume [1639.3794]
_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 0.0153 0.2232 0.6920 1.0
H H1 4 0.0249 0.6561 0.1113 1.0
H H2 4 0.0573 0.0841 0.2185 1.0
H H3 4 0.0620 0.0679 0.9090 1.0
H H4 4 0.0912 0.2207 0.4011 1.0
H H5 4 0.0947 0.7077 0.3314 1.0
H H6 4 0.1624 0.0864 0.3459 1.0
H H7 4 0.1654 0.1876 0.1178 1.0
H H8 4 0.1685 0.5222 0.0600 1.0
H H9 4 0.2630 0.2025 0.2489 1.0
H H10 4 0.2651 0.7061 0.2104 1.0
H H11 4 0.2676 0.1173 0.1693 1.0
H H12 4 0.2814 0.1089 0.8989 1.0
H H13 4 0.3033 0.7128 0.6347 1.0
H H14 4 0.3059 0.7152 0.9135 1.0
H H15 4 0.3474 0.2354 0.5104 1.0
H H16 4 0.3571 0.6399 0.8340 1.0
H H17 4 0.3813 0.5670 0.0625 1.0
H H18 4 0.4151 0.1464 0.5335 1.0
H H19 4 0.4567 0.0223 0.2721 1.0
H H20 4 0.4706 0.2144 0.4438 1.0
H H21 4 0.4754 0.2302 0.7212 1.0
H H22 4 0.4759 0.6980 0.3668 1.0
H H23 4 0.4936 0.0652 0.8966 1.0
C C24 4 0.0342 0.1858 0.3390 1.0
C C25 4 0.0438 0.7427 0.2643 1.0
C C26 4 0.0657 0.0768 0.7242 1.0
C C27 4 0.0953 0.6289 0.6413 1.0
C C28 4 0.1152 0.1212 0.2761 1.0
Se Se29 4 0.1933 0.5686 0.5352 1.0
C C30 4 0.2029 0.0471 0.7307 1.0
C C31 4 0.2117 0.1608 0.1957 1.0
C C32 4 0.2331 0.5051 0.1282 1.0
C C33 4 0.2659 0.7322 0.7115 1.0
C C34 4 0.3013 0.0737 0.8311 1.0
C C35 4 0.3490 0.7014 0.8377 1.0
C C36 4 0.3607 0.5313 0.1294 1.0
C C37 4 0.4282 0.0476 0.8297 1.0
C C38 4 0.4293 0.2061 0.5215 1.0
C C39 4 0.4579 0.5048 0.2288 1.0
C C40 4 0.4839 0.7409 0.8573 1.0
N N41 4 0.0293 0.0988 0.8469 1.0
N N42 4 0.1317 0.7005 0.7027 1.0
O O43 4 0.0077 0.5830 0.8798 1.0
]
|
[0.318,0.523,0.239,0.233,0.594,0.42,0.322,0.344,0.238,0.532,0.458,0.298,0.304,0.518,0.297,0.518,0.524,0.418,0.494,0.159,1.0,0.525,0.473,0.448,0.435,0.434,0.415,0.402,0.368,0.351,0.333,0.33,0.313,0.3,0.3,0.299,0.293,0.279,0.273,0.272]
|
COD
|
2205310
|
C41H36ClNO3Sn2
|
data_[Sn4H72C82N2Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.6984]
_cell_length_b [13.0662]
_cell_length_c [13.9410]
_cell_angle_alpha [111.5066]
_cell_angle_beta [90.6470]
_cell_angle_gamma [115.4904]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn2H36C41NClO3]
_chemical_formula_sum '[Sn4 H72 C82 N2 Cl2 O6]'
_cell_volume [1752.9404]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0134 0.7754 0.7690 1.0
Sn Sn1 2 0.3460 0.2409 0.7263 1.0
H H2 2 0.0004 0.0293 0.8631 1.0
H H3 2 0.0510 0.1543 0.6602 1.0
H H4 2 0.0515 0.1599 0.4498 1.0
H H5 2 0.0541 0.5921 0.8349 1.0
H H6 2 0.0554 0.7996 0.5065 1.0
H H7 2 0.0749 0.4027 0.6174 1.0
H H8 2 0.0809 0.6953 0.0887 1.0
H H9 2 0.1134 0.8121 0.2663 1.0
H H10 2 0.1211 0.3955 0.0184 1.0
H H11 2 0.1308 0.8946 0.0445 1.0
H H12 2 0.1363 0.5751 0.1892 1.0
H H13 2 0.1649 0.3384 0.5770 1.0
H H14 2 0.1957 0.0780 0.4888 1.0
H H15 2 0.2003 0.6219 0.6087 1.0
H H16 2 0.2071 0.0883 0.3244 1.0
H H17 2 0.2157 0.5385 0.8597 1.0
H H18 2 0.2237 0.4862 0.6196 1.0
H H19 2 0.2247 0.3079 0.1356 1.0
H H20 2 0.2675 0.7037 0.2379 1.0
H H21 2 0.2724 0.5744 0.1987 1.0
H H22 2 0.2810 0.8073 0.5886 1.0
H H23 2 0.2913 0.3710 0.9462 1.0
H H24 2 0.2922 0.8057 0.4208 1.0
H H25 2 0.3067 0.0230 0.9940 1.0
H H26 2 0.3199 0.8982 0.8042 1.0
H H27 2 0.3345 0.9783 0.2011 1.0
H H28 2 0.3502 0.2282 0.0368 1.0
H H29 2 0.3568 0.8310 0.0564 1.0
H H30 2 0.3769 0.2571 0.3095 1.0
H H31 2 0.4261 0.0457 0.6067 1.0
H H32 2 0.4272 0.6608 0.8508 1.0
H H33 2 0.4418 0.0388 0.3707 1.0
H H34 2 0.4634 0.5880 0.5443 1.0
H H35 2 0.4785 0.5928 0.3785 1.0
H H36 2 0.4787 0.8387 0.8230 1.0
H H37 2 0.4855 0.7434 0.0805 1.0
C C38 2 0.0121 0.7066 0.1180 1.0
C C39 2 0.0183 0.8233 0.5695 1.0
C C40 2 0.0312 0.7760 0.2227 1.0
C C41 2 0.0673 0.2050 0.7331 1.0
C C42 2 0.0717 0.0238 0.1177 1.0
C C43 2 0.0987 0.1467 0.1454 1.0
C C44 2 0.1076 0.3475 0.9452 1.0
C C45 2 0.1106 0.3927 0.4715 1.0
C C46 2 0.1220 0.9397 0.6557 1.0
C C47 2 0.1401 0.6424 0.8315 1.0
C C48 2 0.1466 0.4062 0.5809 1.0
C C49 2 0.1492 0.9784 0.0622 1.0
C C50 2 0.1590 0.5056 0.4522 1.0
C C51 2 0.1630 0.5057 0.3512 1.0
C C52 2 0.1683 0.7468 0.8115 1.0
C C53 2 0.1917 0.2597 0.7950 1.0
C C54 2 0.2036 0.6206 0.5402 1.0
C C55 2 0.2044 0.2234 0.1161 1.0
C C56 2 0.2089 0.3318 0.9020 1.0
C C57 2 0.2147 0.6195 0.3400 1.0
C C58 2 0.2235 0.6180 0.2320 1.0
C C59 2 0.2364 0.6103 0.8466 1.0
C C60 2 0.2518 0.7307 0.5287 1.0
C C61 2 0.2537 0.0544 0.0322 1.0
C C62 2 0.2577 0.7293 0.4284 1.0
C C63 2 0.2642 0.1476 0.4831 1.0
C C64 2 0.2713 0.1529 0.3846 1.0
C C65 2 0.2799 0.1763 0.0585 1.0
C C66 2 0.2970 0.8232 0.8124 1.0
C C67 2 0.3560 0.2429 0.5729 1.0
C C68 2 0.3619 0.6833 0.8423 1.0
C C69 2 0.3721 0.2525 0.3759 1.0
C C70 2 0.3873 0.9430 0.2109 1.0
C C71 2 0.3921 0.7887 0.8256 1.0
C C72 2 0.4004 0.8557 0.1251 1.0
C C73 2 0.4513 0.9794 0.3115 1.0
C C74 2 0.4574 0.1609 0.7608 1.0
C C75 2 0.4574 0.3416 0.5616 1.0
C C76 2 0.4658 0.3451 0.4627 1.0
C C77 2 0.4710 0.0718 0.6753 1.0
C C78 2 0.4774 0.8039 0.1397 1.0
N N79 2 0.0366 0.2809 0.3983 1.0
Cl Cl80 2 0.4958 0.5410 0.1667 1.0
O O81 2 0.1266 0.4025 0.2628 1.0
O O82 2 0.1393 0.9412 0.7468 1.0
O O83 2 0.1831 0.0273 0.6307 1.0
]
|
[0.258,0.183,0.269,0.518,0.548,0.37,0.43,0.528,0.544,0.509,0.289,0.354,0.502,0.52,0.536,0.4,0.388,0.367,0.337,0.185,1.0,0.28,0.232,0.209,0.205,0.204,0.197,0.196,0.191,0.184,0.179,0.179,0.175,0.173,0.166,0.166,0.166,0.163,0.154,0.15]
|
COD
|
2021566
|
C20H19N3O6
|
data_[H76C80N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5997]
_cell_length_b [9.0354]
_cell_length_c [17.7790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C20(NO2)3]
_chemical_formula_sum '[H76 C80 N12 O24]'
_cell_volume [1932.4199]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0374 0.2240 0.7364 1.0
H H1 4 0.0409 0.6360 0.0669 1.0
H H2 4 0.0679 0.0310 0.5919 1.0
H H3 4 0.0920 0.5830 0.1640 1.0
H H4 4 0.1145 0.0650 0.8561 1.0
H H5 4 0.1530 0.6810 0.5060 1.0
H H6 4 0.1613 0.7490 0.3403 1.0
H H7 4 0.1760 0.1140 0.4500 1.0
H H8 4 0.1959 0.0320 0.1729 1.0
H H9 4 0.2045 0.1790 0.0425 1.0
H H10 4 0.2290 0.1630 0.6987 1.0
H H11 4 0.2566 0.5280 0.3066 1.0
H H12 4 0.2742 0.6250 0.7942 1.0
H H13 4 0.3179 0.1280 0.8499 1.0
H H14 4 0.3200 0.0260 0.4280 1.0
H H15 4 0.3638 0.1740 0.7361 1.0
H H16 4 0.3775 0.0570 0.1044 1.0
H H17 4 0.3812 0.7440 0.0806 1.0
H H18 4 0.4928 0.1560 0.4898 1.0
C C19 4 0.0119 0.6076 0.4201 1.0
C C20 4 0.0132 0.6669 0.7471 1.0
C C21 4 0.0329 0.0752 0.8232 1.0
C C22 4 0.0352 0.5001 0.6514 1.0
C C23 4 0.0956 0.5677 0.1129 1.0
C C24 4 0.1270 0.6850 0.7913 1.0
C C25 4 0.1494 0.5208 0.6952 1.0
C C26 4 0.1949 0.6146 0.7647 1.0
C C27 4 0.2074 0.5909 0.1204 1.0
C C28 4 0.2475 0.1645 0.4787 1.0
C C29 4 0.2638 0.2148 0.0301 1.0
C C30 4 0.3005 0.1090 0.7275 1.0
C C31 4 0.3163 0.0484 0.8112 1.0
C C32 4 0.3312 0.1133 0.4633 1.0
C C33 4 0.3420 0.6823 0.1029 1.0
C C34 4 0.3657 0.1434 0.0672 1.0
C C35 4 0.3841 0.5692 0.1589 1.0
C C36 4 0.4324 0.1840 0.4995 1.0
C C37 4 0.4389 0.6235 0.4123 1.0
C C38 4 0.4506 0.1943 0.0516 1.0
N N39 4 0.2318 0.6951 0.0792 1.0
N N40 4 0.2983 0.5093 0.1703 1.0
N N41 4 0.4949 0.5149 0.1954 1.0
O O42 4 0.0439 0.1951 0.0653 1.0
O O43 4 0.1202 0.6012 0.4637 1.0
O O44 4 0.3685 0.6497 0.4331 1.0
O O45 4 0.4234 0.5229 0.3518 1.0
O O46 4 0.4384 0.0882 0.3176 1.0
O O47 4 0.4807 0.6005 0.7641 1.0
]
|
[0.275,0.306,0.227,0.246,0.505,0.338,0.199,0.315,0.199,0.457,0.501,0.335,0.25,0.892,0.334,0.595,0.461,0.812,0.841,0.412,1.0,0.9,0.833,0.739,0.414,0.361,0.349,0.339,0.293,0.276,0.257,0.231,0.23,0.223,0.214,0.204,0.204,0.203,0.199,0.197]
|
COD
|
2231952
|
C2H12CoCs2O14P4
|
data_[Cs2Co1P4H12C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
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 [P-1]
_cell_length_a [7.3330]
_cell_length_b [7.4120]
_cell_length_c [7.6660]
_cell_angle_alpha [74.6210]
_cell_angle_beta [83.0640]
_cell_angle_gamma [86.4960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2CoP4H12(CO7)2]
_chemical_formula_sum '[Cs2 Co1 P4 H12 C2 O14]'
_cell_volume [398.6199]
_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
[
Cs Cs0 2 0.2846 0.9549 0.6929 1.0
Co Co1 1 0.5000 0.5000 0.5000 1.0
P P2 2 0.1962 0.7478 0.2515 1.0
P P3 2 0.2639 0.3425 0.2287 1.0
H H4 2 0.0480 0.2870 0.4170 1.0
H H5 2 0.1450 0.5990 0.0330 1.0
H H6 2 0.1560 0.9350 0.0020 0.5
H H7 2 0.1850 0.4100 0.7040 1.0
H H8 2 0.2390 0.0300 0.1160 0.5
H H9 2 0.3130 0.3830 0.8370 1.0
H H10 2 0.3570 0.6160 0.0460 1.0
C C11 2 0.2397 0.5858 0.1121 1.0
O O12 2 0.0107 0.7058 0.3621 1.0
O O13 2 0.0667 0.2706 0.3122 1.0
O O14 2 0.1822 0.9384 0.1036 1.0
O O15 2 0.2886 0.4437 0.7201 1.0
O O16 2 0.3336 0.2396 0.0861 1.0
O O17 2 0.3541 0.7427 0.3623 1.0
O O18 2 0.3857 0.3210 0.3786 1.0
]
|
[0.364,0.296,0.375,0.484,0.564,0.261,0.313,0.523,0.507,0.363,0.272,0.547,0.346,0.427,0.568,0.317,0.732,0.269,0.369,0.69,1.0,0.753,0.721,0.591,0.585,0.558,0.537,0.529,0.525,0.521,0.477,0.469,0.465,0.452,0.427,0.406,0.404,0.388,0.378,0.376]
|
COD
|
2210291
|
C4H12Cr2F2N2O5
|
data_[Cr8H48C16N8O20F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [11.6467]
_cell_length_b [7.8702]
_cell_length_c [10.8605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr2H12C4N2O5F2]
_chemical_formula_sum '[Cr8 H48 C16 N8 O20 F8]'
_cell_volume [993.6874]
_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
[
Cr Cr0 4 0.2321 0.0024 0.3069 1.0
Cr Cr1 4 0.2731 0.5783 0.0817 1.0
H H2 4 0.0233 0.0506 0.1646 1.0
H H3 4 0.0410 0.7259 0.5474 1.0
H H4 4 0.0631 0.2235 0.5441 1.0
H H5 4 0.0807 0.6527 0.3519 1.0
H H6 4 0.1279 0.1303 0.8722 1.0
H H7 4 0.1616 0.0313 0.9947 1.0
H H8 4 0.3637 0.1635 0.8885 1.0
H H9 4 0.3767 0.6187 0.4313 1.0
H H10 4 0.3910 0.1082 0.0983 1.0
H H11 4 0.4277 0.5899 0.3140 1.0
H H12 4 0.4595 0.2263 0.5684 1.0
H H13 4 0.4972 0.1687 0.8752 1.0
C C14 4 0.0194 0.1813 0.0091 1.0
C C15 4 0.0974 0.0677 0.9400 1.0
C C16 4 0.4366 0.1155 0.9192 1.0
C C17 4 0.4553 0.1520 0.0551 1.0
N N18 4 0.0326 0.5844 0.3908 1.0
N N19 4 0.4366 0.5710 0.3957 1.0
O O20 4 0.1813 0.5539 0.1827 1.0
O O21 4 0.2233 0.1686 0.2210 1.0
O O22 4 0.2453 0.0755 0.4632 1.0
O O23 4 0.3438 0.6065 0.7772 1.0
O O24 4 0.4026 0.5526 0.1406 1.0
F F25 4 0.1143 0.6077 0.7828 1.0
F F26 4 0.2600 0.7353 0.5186 1.0
]
|
[0.282,0.182,0.304,0.251,0.365,0.304,0.512,0.282,0.799,0.518,0.56,0.323,0.276,0.311,0.418,0.304,0.822,0.42,0.836,0.43,1.0,0.553,0.459,0.448,0.401,0.381,0.373,0.327,0.304,0.264,0.25,0.237,0.23,0.215,0.201,0.2,0.196,0.181,0.175,0.174]
|
COD
|
2206809
|
Au2I6Rb2
|
data_[Rb4Au4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5942]
_cell_length_b [7.9320]
_cell_length_c [8.7250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbAuI3]
_chemical_formula_sum '[Rb4 Au4 I12]'
_cell_volume [816.9032]
_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
[
Rb Rb0 4 0.2328 0.5000 0.2357 1.0
Au Au1 2 0.0000 0.0000 0.0000 1.0
Au Au2 2 0.0000 0.5000 0.5000 1.0
I I3 8 0.0357 0.2344 0.8177 1.0
I I4 4 0.2172 0.5000 0.6493 1.0
]
|
[0.336,0.62,0.466,0.533,0.709,0.62,0.709,0.463,0.512,0.633,0.761,0.81,0.847,0.902,0.645,0.603,0.34,0.167,0.758,0.699,1.0,0.964,0.947,0.931,0.814,0.742,0.691,0.601,0.599,0.587,0.572,0.558,0.555,0.547,0.541,0.537,0.529,0.529,0.527,0.519]
|
COD
|
2105082
|
C12H9FN2O
|
data_[H72C96N16O8F8]
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 [Pbcn]
_cell_length_a [24.3381]
_cell_length_b [7.9334]
_cell_length_c [10.8791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H9C12N2OF]
_chemical_formula_sum '[H72 C96 N16 O8 F8]'
_cell_volume [2100.5789]
_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 0.0002 0.2584 0.3642 1.0
H H1 8 0.0422 0.2640 0.8266 1.0
H H2 8 0.0869 0.1701 0.3064 1.0
H H3 8 0.1031 0.4771 0.7613 1.0
H H4 8 0.1237 0.1062 0.6571 1.0
H H5 8 0.1489 0.0873 0.4549 1.0
H H6 8 0.1848 0.2144 0.0160 1.0
H H7 8 0.1850 0.4771 0.1571 1.0
H H8 8 0.2343 0.2459 0.4093 1.0
C C9 8 0.0131 0.2309 0.5464 1.0
C C10 8 0.0259 0.2264 0.4230 1.0
C C11 8 0.0772 0.1735 0.3891 1.0
C C12 8 0.0850 0.3093 0.9722 1.0
C C13 8 0.0984 0.1373 0.5972 1.0
C C14 8 0.1141 0.1261 0.4764 1.0
C C15 8 0.1355 0.3402 0.8985 1.0
C C16 8 0.1358 0.4327 0.7916 1.0
C C17 8 0.1844 0.4598 0.7292 1.0
C C18 8 0.1847 0.2753 0.9429 1.0
C C19 8 0.2316 0.3920 0.7755 1.0
C C20 8 0.2329 0.2997 0.8805 1.0
N N21 8 0.0385 0.2770 0.9068 1.0
N N22 8 0.0490 0.1903 0.6336 1.0
O O23 8 0.0869 0.3102 0.0841 1.0
F F24 8 0.2205 0.0810 0.2142 1.0
]
|
[0.181,0.198,0.262,0.309,0.422,0.185,0.223,0.792,0.312,0.243,0.243,0.298,0.388,0.148,0.518,0.081,0.515,0.972,0.234,0.386,1.0,0.804,0.786,0.629,0.487,0.35,0.335,0.284,0.241,0.24,0.239,0.219,0.109,0.098,0.091,0.09,0.087,0.086,0.085,0.079]
|
COD
|
2230252
|
C37H31Br2Cl3P2Pt
|
data_[P8H124Pt4C148Br8Cl12]
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
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2581]
_cell_length_b [14.5375]
_cell_length_c [20.1433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P2H31PtC37Br2Cl3]
_chemical_formula_sum '[P8 H124 Pt4 C148 Br8 Cl12]'
_cell_volume [3586.4250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.0932 0.2540 0.8529 1.0
H H1 8 0.0203 0.0720 0.4592 1.0
H H2 8 0.0427 0.3715 0.0985 1.0
H H3 8 0.0621 0.3515 0.5706 1.0
H H4 8 0.0751 0.0994 0.9451 1.0
H H5 8 0.0882 0.4826 0.6392 1.0
H H6 8 0.0930 0.1720 0.2800 0.5
H H7 8 0.1057 0.0690 0.8146 1.0
H H8 8 0.1190 0.4225 0.7801 1.0
H H9 8 0.1405 0.1817 0.4214 1.0
H H10 8 0.1581 0.3226 0.4755 1.0
H H11 8 0.1743 0.2540 0.1009 1.0
H H12 8 0.1959 0.3419 0.9693 1.0
H H13 8 0.1979 0.4336 0.3031 1.0
H H14 8 0.2200 0.0964 0.5932 1.0
H H15 8 0.2259 0.0140 0.0087 1.0
H H16 8 0.2361 0.0481 0.3196 1.0
Pt Pt17 4 0.0000 0.2520 0.7500 1.0
C C18 8 0.0181 0.2287 0.9274 1.0
C C19 8 0.0281 0.1456 0.9611 1.0
C C20 8 0.0295 0.1287 0.4822 1.0
C C21 8 0.0326 0.1586 0.2592 0.5
C C22 8 0.0531 0.2943 0.5482 1.0
C C23 8 0.0996 0.1938 0.4595 1.0
C C24 8 0.1107 0.2770 0.4919 1.0
C C25 8 0.1145 0.3834 0.1160 1.0
C C26 8 0.1417 0.4701 0.1400 1.0
C C27 8 0.1516 0.4346 0.8228 1.0
C C28 8 0.1525 0.3667 0.8717 1.0
C C29 8 0.1771 0.0814 0.8327 1.0
C C30 8 0.1927 0.3134 0.1176 1.0
C C31 8 0.1973 0.3869 0.9352 1.0
C C32 8 0.1986 0.4796 0.3365 1.0
C C33 8 0.2025 0.1692 0.8563 1.0
C C34 8 0.2437 0.4725 0.9482 1.0
C C35 8 0.2453 0.4882 0.1649 1.0
C C36 8 0.2459 0.4613 0.3983 1.0
Br Br37 8 0.1775 0.2535 0.6993 1.0
Cl Cl38 8 0.0238 0.2661 0.2641 0.5
Cl Cl39 8 0.0603 0.0959 0.1902 1.0
]
|
[0.358,0.293,0.458,0.427,0.486,0.657,0.454,0.669,0.612,0.536,0.452,0.914,0.577,0.567,0.517,0.442,0.675,0.37,0.641,0.595,1.0,0.992,0.793,0.783,0.78,0.775,0.764,0.7,0.698,0.687,0.658,0.652,0.648,0.633,0.613,0.612,0.591,0.571,0.571,0.547]
|
COD
|
2014781
|
C8H24CuN2O8
|
data_[Cu2H48C16N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4050]
_cell_length_b [8.8900]
_cell_length_c [11.8830]
_cell_angle_alpha [101.3900]
_cell_angle_beta [98.0500]
_cell_angle_gamma [92.7000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH24C8(NO4)2]
_chemical_formula_sum '[Cu2 H48 C16 N4 O16]'
_cell_volume [757.0450]
_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 0.1416 0.2927 0.1342 1.0
H H1 2 0.0171 0.3343 0.4378 0.26
H H2 2 0.0367 0.4562 0.3605 0.26
H H3 2 0.0370 0.9399 0.7467 0.26
H H4 2 0.0389 0.7076 0.5815 0.74
H H5 2 0.0420 0.3190 0.7169 1.0
H H6 2 0.0642 0.5972 0.6695 0.74
H H7 2 0.0719 0.0298 0.2613 0.74
H H8 2 0.0890 0.0709 0.3726 0.26
H H9 2 0.1145 0.6808 0.6799 0.26
H H10 2 0.1230 0.2100 0.6440 1.0
H H11 2 0.1403 0.7701 0.7084 0.74
H H12 2 0.1543 0.0916 0.3922 0.74
H H13 2 0.1696 0.0273 0.2563 0.26
H H14 2 0.2210 0.8040 0.4380 1.0
H H15 2 0.2422 0.4746 0.3848 0.74
H H16 2 0.2824 0.0747 0.2967 0.74
H H17 2 0.3108 0.3459 0.4507 0.74
H H18 2 0.3194 0.6168 0.2491 1.0
H H19 2 0.3360 0.2951 0.4387 0.26
H H20 2 0.3480 0.0120 0.5870 1.0
H H21 2 0.3487 0.6068 0.8463 1.0
H H22 2 0.3680 0.5866 0.1227 1.0
H H23 2 0.3782 0.5084 0.3639 0.26
H H24 2 0.3800 0.0980 0.6987 1.0
H H25 2 0.3820 0.0930 0.8970 1.0
H H26 2 0.3902 0.1886 0.3286 0.26
H H27 2 0.4030 0.8390 0.4320 1.0
H H28 2 0.4452 0.5819 0.6443 0.26
H H29 2 0.4460 0.9550 0.1140 1.0
H H30 2 0.4517 0.5679 0.6400 0.74
H H31 2 0.4557 0.7692 0.8714 1.0
H H32 2 0.4755 0.3839 0.7702 1.0
H H33 2 0.4895 0.2578 0.3045 0.74
H H34 2 0.4965 0.3456 0.0462 1.0
C C35 2 0.0080 0.3490 0.3595 0.26
C C36 2 0.0431 0.7006 0.6614 0.74
C C37 2 0.0474 0.4518 0.9511 1.0
C C38 2 0.0840 0.0884 0.2951 0.26
C C39 2 0.0946 0.9665 0.9929 1.0
C C40 2 0.1632 0.0998 0.3137 0.74
C C41 2 0.2822 0.3711 0.3748 0.74
C C42 2 0.3293 0.2804 0.3551 0.26
C C43 2 0.4028 0.5703 0.2000 1.0
C C44 2 0.4250 0.4143 0.3267 0.26
C C45 2 0.4491 0.3612 0.3142 0.74
C C46 2 0.4655 0.6628 0.8749 1.0
N N47 2 0.1339 0.2580 0.3001 1.0
N N48 2 0.3975 0.4020 0.1979 1.0
O O49 2 0.0222 0.4854 0.8534 1.0
O O50 2 0.0356 0.2642 0.6496 1.0
O O51 2 0.0943 0.8361 0.9287 1.0
O O52 2 0.1436 0.3470 0.9782 1.0
O O53 2 0.2341 0.0491 0.0468 1.0
O O54 2 0.3272 0.8131 0.4704 1.0
O O55 2 0.3569 0.0969 0.6284 1.0
O O56 2 0.4553 0.0784 0.8551 1.0
]
|
[0.472,0.148,0.448,0.4,0.302,0.185,0.35,0.182,0.155,0.484,0.373,0.385,0.426,0.188,0.255,0.422,0.345,0.085,0.476,0.446,1.0,0.876,0.864,0.772,0.71,0.706,0.695,0.616,0.535,0.522,0.474,0.472,0.471,0.469,0.441,0.387,0.385,0.385,0.341,0.338]
|
COD
|
2225994
|
C21H15NO3
|
data_[H60C84N4O12]
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 [11.4222]
_cell_length_b [7.9878]
_cell_length_c [16.9332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C21NO3]
_chemical_formula_sum '[H60 C84 N4 O12]'
_cell_volume [1516.6469]
_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 0.0034 0.6130 0.4466 1.0
H H1 4 0.0882 0.0766 0.8473 1.0
H H2 4 0.0911 0.0240 0.2336 1.0
H H3 4 0.1783 0.5190 0.5330 1.0
H H4 4 0.2586 0.6722 0.7699 1.0
H H5 4 0.2651 0.0760 0.6971 1.0
H H6 4 0.3124 0.5724 0.3831 1.0
H H7 4 0.3179 0.0046 0.5257 1.0
H H8 4 0.3326 0.7155 0.5752 1.0
H H9 4 0.3352 0.1880 0.0878 1.0
H H10 4 0.3433 0.1430 0.2259 1.0
H H11 4 0.3685 0.0150 0.3528 1.0
H H12 4 0.3974 0.2160 0.3549 1.0
H H13 4 0.4604 0.0940 0.4274 1.0
H H14 4 0.4947 0.6530 0.4695 1.0
C C15 4 0.0201 0.1537 0.8354 1.0
C C16 4 0.0269 0.1851 0.3660 1.0
C C17 4 0.0554 0.6487 0.9318 1.0
C C18 4 0.0582 0.0991 0.6219 1.0
C C19 4 0.0670 0.6882 0.4614 1.0
C C20 4 0.0688 0.5711 0.1540 1.0
C C21 4 0.0856 0.6008 0.7140 1.0
C C22 4 0.1391 0.1377 0.4224 1.0
C C23 4 0.1490 0.5349 0.9543 1.0
C C24 4 0.1706 0.6387 0.5131 1.0
C C25 4 0.1750 0.6255 0.2066 1.0
C C26 4 0.1805 0.7077 0.7348 1.0
C C27 4 0.2521 0.5846 0.0079 1.0
C C28 4 0.2622 0.7472 0.0369 1.0
C C29 4 0.3785 0.5675 0.2794 1.0
C C30 4 0.3835 0.5907 0.3612 1.0
C C31 4 0.4078 0.1539 0.1209 1.0
C C32 4 0.4110 0.1290 0.2026 1.0
C C33 4 0.4330 0.1020 0.3706 1.0
C C34 4 0.4817 0.5884 0.2472 1.0
C C35 4 0.4907 0.6353 0.4112 1.0
N N36 4 0.2697 0.5210 0.2280 1.0
O O37 4 0.1399 0.2028 0.6368 1.0
O O38 4 0.2202 0.2387 0.4412 1.0
O O39 4 0.4677 0.5657 0.1660 1.0
]
|
[0.345,0.368,0.232,0.296,0.413,0.232,0.196,0.447,0.532,0.268,0.736,0.436,0.268,0.168,0.171,0.688,0.275,0.374,0.645,0.35,1.0,0.51,0.437,0.417,0.25,0.236,0.207,0.196,0.169,0.163,0.14,0.14,0.139,0.138,0.137,0.136,0.121,0.118,0.118,0.115]
|
COD
|
1542601
|
C14H8ClF3N2O
|
data_[H16C28N4Cl2O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4998]
_cell_length_b [7.4286]
_cell_length_c [14.8289]
_cell_angle_alpha [84.8590]
_cell_angle_beta [86.7070]
_cell_angle_gamma [83.3130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C14N2ClOF3]
_chemical_formula_sum '[H16 C28 N4 Cl2 O2 F6]'
_cell_volume [707.4729]
_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 0.0453 0.2771 0.7073 1.0
H H1 2 0.1632 0.8041 0.8253 1.0
H H2 2 0.2005 0.2772 0.8437 1.0
H H3 2 0.2604 0.9330 0.2695 1.0
H H4 2 0.3278 0.3410 0.0918 1.0
H H5 2 0.3580 0.2656 0.9555 1.0
H H6 2 0.3728 0.4619 0.3876 1.0
H H7 2 0.4158 0.9324 0.4058 1.0
C C8 2 0.1850 0.2352 0.7123 1.0
C C9 2 0.2015 0.7391 0.6964 1.0
C C10 2 0.2575 0.7510 0.7832 1.0
C C11 2 0.2782 0.2351 0.7936 1.0
C C12 2 0.3014 0.1725 0.6387 1.0
C C13 2 0.3387 0.6607 0.6333 1.0
C C14 2 0.3987 0.8257 0.1138 1.0
C C15 2 0.4001 0.8903 0.2740 1.0
C C16 2 0.4111 0.3957 0.2579 1.0
C C17 2 0.4577 0.6825 0.8079 1.0
C C18 2 0.4658 0.4083 0.3452 1.0
C C19 2 0.4666 0.3037 0.1024 1.0
C C20 2 0.4866 0.1731 0.8015 1.0
C C21 2 0.4923 0.8903 0.3555 1.0
N N22 2 0.4152 0.7575 0.9613 1.0
N N23 2 0.4890 0.2335 0.9588 1.0
Cl Cl24 2 0.1811 0.1731 0.5371 1.0
O O25 2 0.2130 0.8740 0.1120 1.0
F F26 2 0.0103 0.8073 0.6707 1.0
F F27 2 0.2176 0.4665 0.2349 1.0
F F28 2 0.2764 0.6522 0.5490 1.0
]
|
[0.309,0.269,0.283,0.495,0.152,0.272,0.462,0.638,0.169,0.541,0.567,0.528,0.208,0.358,0.577,0.311,0.315,0.223,0.198,0.377,1.0,0.231,0.194,0.143,0.133,0.127,0.125,0.106,0.106,0.095,0.091,0.084,0.077,0.056,0.055,0.054,0.054,0.053,0.052,0.052]
|
COD
|
2200231
|
C16H40Mn2N12O8S4
|
data_[Mn2H40C16S4N12O8]
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 [P-1]
_cell_length_a [7.9690]
_cell_length_b [9.1110]
_cell_length_c [13.0760]
_cell_angle_alpha [94.3400]
_cell_angle_beta [96.8300]
_cell_angle_gamma [115.1600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH20C8S2(N3O2)2]
_chemical_formula_sum '[Mn2 H40 C16 S4 N12 O8]'
_cell_volume [844.7588]
_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 1 0.0000 0.5000 0.0000 1.0
Mn Mn1 1 0.5000 0.0000 0.5000 1.0
H H2 2 0.0130 0.5430 0.7984 1.0
H H3 2 0.0499 0.0732 0.2171 1.0
H H4 2 0.0512 0.8040 0.0704 1.0
H H5 2 0.1309 0.1617 0.1233 1.0
H H6 2 0.1345 0.2940 0.9371 1.0
H H7 2 0.1450 0.4880 0.3792 1.0
H H8 2 0.1730 0.8980 0.2919 1.0
H H9 2 0.1931 0.6330 0.8499 1.0
H H10 2 0.2150 0.4360 0.3025 1.0
H H11 2 0.2388 0.1591 0.3883 1.0
H H12 2 0.3088 0.7359 0.6632 1.0
H H13 2 0.3343 0.8723 0.2473 1.0
H H14 2 0.3510 0.9054 0.7252 1.0
H H15 2 0.3802 0.1221 0.0546 1.0
H H16 2 0.4048 0.2100 0.6100 1.0
H H17 2 0.4054 0.7075 0.3813 1.0
H H18 2 0.4339 0.5620 0.7400 1.0
H H19 2 0.4418 0.3794 0.1491 1.0
H H20 2 0.4423 0.3030 0.4060 1.0
H H21 2 0.4601 0.0083 0.1040 1.0
C C22 2 0.0528 0.7653 0.4742 1.0
C C23 2 0.1634 0.1252 0.1873 1.0
C C24 2 0.2858 0.9516 0.2618 1.0
C C25 2 0.3508 0.2099 0.3571 1.0
C C26 2 0.4032 0.8287 0.7111 1.0
C C27 2 0.4101 0.0862 0.1193 1.0
C C28 2 0.4509 0.6907 0.1123 1.0
C C29 2 0.4729 0.3427 0.2133 1.0
S S30 2 0.1616 0.3769 0.5581 1.0
S S31 2 0.3321 0.2145 0.8271 1.0
N N32 2 0.2048 0.8659 0.4968 1.0
N N33 2 0.2372 0.0051 0.1637 1.0
N N34 2 0.2969 0.6259 0.0714 1.0
N N35 2 0.3028 0.2680 0.2608 1.0
N N36 2 0.4284 0.0908 0.3382 1.0
N N37 2 0.4467 0.7720 0.8089 1.0
O O38 2 0.0396 0.2770 0.9627 1.0
O O39 2 0.0833 0.5779 0.8544 1.0
O O40 2 0.1863 0.5071 0.3248 1.0
O O41 2 0.4996 0.2109 0.5915 1.0
]
|
[0.236,0.359,0.22,0.439,0.442,0.262,0.373,0.146,0.596,0.39,0.407,0.491,0.462,0.499,0.252,0.481,0.151,0.489,0.468,0.415,1.0,0.791,0.731,0.664,0.512,0.462,0.313,0.307,0.28,0.255,0.233,0.23,0.224,0.213,0.2,0.188,0.184,0.181,0.176,0.173]
|
COD
|
2211731
|
C32H31N3O4S
|
data_[H124C128S4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.6480]
_cell_length_b [12.2780]
_cell_length_c [26.2460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H31C32SN3O4]
_chemical_formula_sum '[H124 C128 S4 N12 O16]'
_cell_volume [2786.8041]
_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 0.0105 0.6374 0.6142 1.0
H H1 4 0.0141 0.4054 0.6029 1.0
H H2 4 0.0146 0.1751 0.5394 1.0
H H3 4 0.0373 0.1195 0.0567 1.0
H H4 4 0.0383 0.4695 0.6555 1.0
H H5 4 0.0480 0.3045 0.3133 1.0
H H6 4 0.0484 0.6984 0.8031 1.0
H H7 4 0.0627 0.8083 0.2927 1.0
H H8 4 0.0670 0.9714 0.7727 1.0
H H9 4 0.0690 0.3878 0.8453 1.0
H H10 4 0.0824 0.3896 0.1426 1.0
H H11 4 0.0991 0.5346 0.3775 1.0
H H12 4 0.0992 0.3048 0.9608 1.0
H H13 4 0.1105 0.0911 0.7922 1.0
H H14 4 0.1175 0.0145 0.4090 1.0
H H15 4 0.1308 0.2952 0.0673 1.0
H H16 4 0.1415 0.8647 0.5673 1.0
H H17 4 0.1427 0.5692 0.5858 1.0
H H18 4 0.1450 0.3843 0.5107 1.0
H H19 4 0.1592 0.8196 0.1271 1.0
H H20 4 0.1762 0.8137 0.6654 1.0
H H21 4 0.1963 0.2763 0.7068 1.0
H H22 4 0.1999 0.5303 0.2945 1.0
H H23 4 0.2002 0.0499 0.5653 1.0
H H24 4 0.2135 0.5699 0.4861 1.0
H H25 4 0.2161 0.0321 0.7503 1.0
H H26 4 0.2284 0.9076 0.4750 1.0
H H27 4 0.2340 0.7151 0.7394 1.0
H H28 4 0.2368 0.1468 0.9208 1.0
H H29 4 0.2374 0.7139 -0.0000 1.0
H H30 4 0.2474 0.0841 0.4382 1.0
C C31 4 0.0101 0.5997 0.9600 1.0
C C32 4 0.0165 0.9710 0.8776 1.0
C C33 4 0.0168 0.0450 0.2673 1.0
C C34 4 0.0186 0.1575 0.0877 1.0
C C35 4 0.0246 0.7373 0.7728 1.0
C C36 4 0.0305 0.5720 0.5931 1.0
C C37 4 0.0410 0.7689 0.3230 1.0
C C38 4 0.0441 0.3176 0.1383 1.0
C C39 4 0.0454 0.3496 0.8148 1.0
C C40 4 0.0637 0.6073 0.3734 1.0
C C41 4 0.0665 0.9157 0.5559 1.0
C C42 4 0.0675 0.2677 0.3467 1.0
C C43 4 0.0688 0.7766 0.1144 1.0
C C44 4 0.0731 0.2616 0.0938 1.0
C C45 4 0.0766 0.3805 0.9601 1.0
C C46 4 0.0846 0.6522 0.1222 1.0
C C47 4 0.0944 0.6628 0.3286 1.0
C C48 4 0.1003 0.8050 0.6912 1.0
C C49 4 0.1005 0.0254 0.5552 1.0
C C50 4 0.1039 0.0685 0.3129 1.0
C C51 4 0.1215 0.2834 0.7331 1.0
C C52 4 0.1288 0.3246 0.4374 1.0
C C53 4 0.1349 0.7474 0.7352 1.0
C C54 4 0.1524 0.0210 0.7808 1.0
C C55 4 0.1560 0.5659 0.9743 1.0
C C56 4 0.1577 0.3399 0.7774 1.0
C C57 4 0.1857 0.6091 0.2862 1.0
C C58 4 0.1879 0.4550 0.9751 1.0
C C59 4 0.2141 0.0831 0.9427 1.0
C C60 4 0.2171 0.3531 0.4853 1.0
C C61 4 0.2296 0.0198 0.4162 1.0
C C62 4 0.2490 0.9730 0.8221 1.0
S S63 4 0.2369 0.3150 0.3798 1.0
N N64 4 0.0164 0.8081 0.0642 1.0
N N65 4 0.0415 0.1491 0.3463 1.0
N N66 4 0.1839 0.9692 0.8688 1.0
O O67 4 0.0362 0.9708 0.2372 1.0
O O68 4 0.0529 0.0803 0.9533 1.0
O O69 4 0.1004 0.6181 0.2390 1.0
O O70 4 0.1713 0.5817 0.1076 1.0
]
|
[0.227,0.267,0.253,0.228,0.136,0.22,0.343,0.165,0.225,0.288,0.239,0.196,0.333,0.333,0.56,0.56,0.343,0.12,0.463,0.446,1.0,0.763,0.528,0.424,0.385,0.384,0.297,0.276,0.261,0.216,0.203,0.199,0.156,0.151,0.142,0.142,0.14,0.138,0.132,0.131]
|
COD
|
2216993
|
C44H42Cl2N4P2Ru
|
data_[P8H168Ru4C176N16Cl8]
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
Ru 2.2000 1.3000 0.6610
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 [9.0622]
_cell_length_b [18.0167]
_cell_length_c [25.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [P2H42RuC44(N2Cl)2]
_chemical_formula_sum '[P8 H168 Ru4 C176 N16 Cl8]'
_cell_volume [4184.3076]
_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 0.0069 0.4995 0.2936 1.0
P P1 4 0.0417 0.0510 0.3877 1.0
H H2 4 0.0054 0.7095 0.1195 1.0
H H3 4 0.0058 0.8139 0.9195 1.0
Ru Ru4 4 0.0134 0.0254 0.2976 1.0
H H5 4 0.0135 0.0844 0.7124 1.0
H H6 4 0.0237 0.0955 0.8368 1.0
H H7 4 0.0241 0.3401 0.6890 1.0
H H8 4 0.0274 0.4289 0.4938 1.0
H H9 4 0.0278 0.9164 0.7848 1.0
H H10 4 0.0428 0.3522 0.7505 1.0
H H11 4 0.0439 0.6407 0.6150 1.0
H H12 4 0.0441 0.7432 0.3705 1.0
H H13 4 0.0473 0.3092 0.9962 1.0
H H14 4 0.0631 0.5255 0.5529 1.0
H H15 4 0.0650 0.0602 0.6247 1.0
H H16 4 0.0825 0.6613 0.0360 1.0
H H17 4 0.0852 0.9546 0.1023 1.0
H H18 4 0.0988 0.3940 0.9923 1.0
H H19 4 0.1073 0.6963 0.9043 1.0
H H20 4 0.1138 0.0480 0.4967 1.0
H H21 4 0.1175 0.5120 0.9291 1.0
H H22 4 0.1257 0.3389 0.9442 1.0
H H23 4 0.1266 0.6409 0.6702 1.0
H H24 4 0.1289 0.8653 0.2469 1.0
H H25 4 0.1346 0.8433 0.6286 1.0
H H26 4 0.1365 0.6348 0.3339 1.0
H H27 4 0.1402 0.2855 0.2419 1.0
H H28 4 0.1431 0.3141 0.3845 1.0
H H29 4 0.1517 0.5174 0.3956 1.0
H H30 4 0.1545 0.9197 0.9156 1.0
H H31 4 0.1724 0.9023 0.3775 1.0
H H32 4 0.1764 0.1471 0.0219 1.0
H H33 4 0.1995 0.3348 0.4875 1.0
H H34 4 0.2038 0.8509 0.0670 1.0
H H35 4 0.2055 0.7558 0.7329 1.0
H H36 4 0.2059 0.1775 0.9350 1.0
H H37 4 0.2061 0.2540 0.1108 1.0
H H38 4 0.2147 0.2440 0.6208 1.0
H H39 4 0.2209 0.5594 0.7542 1.0
H H40 4 0.2235 0.4713 0.1041 1.0
H H41 4 0.2238 0.9530 0.6669 1.0
H H42 4 0.2348 0.9664 0.5531 1.0
H H43 4 0.2477 0.7251 0.7895 1.0
H H44 4 0.2493 0.2370 0.7105 1.0
C C45 4 0.0206 0.2031 0.1368 1.0
C C46 4 0.0301 0.6404 0.6530 1.0
C C47 4 0.0302 0.5498 0.8616 1.0
C C48 4 0.0343 0.6386 0.3416 1.0
C C49 4 0.0459 0.3765 0.7163 1.0
C C50 4 0.0542 0.2060 0.8313 1.0
C C51 4 0.0592 0.0792 0.1689 1.0
C C52 4 0.0606 0.5641 0.8096 1.0
C C53 4 0.0940 0.9206 0.1786 1.0
C C54 4 0.0962 0.2044 0.3888 1.0
C C55 4 0.1078 0.8092 0.9117 1.0
C C56 4 0.1136 0.4301 0.5149 1.0
C C57 4 0.1177 0.9158 0.1246 1.0
C C58 4 0.1228 0.3429 0.9824 1.0
C C59 4 0.1296 0.5655 0.0751 1.0
C C60 4 0.1328 0.9840 0.4309 1.0
C C61 4 0.1351 0.4874 0.5496 1.0
C C62 4 0.1380 0.5206 0.8933 1.0
C C63 4 0.1440 0.8630 0.2102 1.0
C C64 4 0.1446 0.1817 0.2701 1.0
C C65 4 0.1507 0.0022 0.4838 1.0
C C66 4 0.1539 0.1341 0.3986 1.0
C C67 4 0.1541 0.6232 0.0400 1.0
C C68 4 0.1677 0.7393 0.9026 1.0
C C69 4 0.1690 0.2095 0.1258 1.0
C C70 4 0.1847 0.2666 0.3910 1.0
C C71 4 0.1853 0.9161 0.4129 1.0
C C72 4 0.1887 0.8542 0.1036 1.0
C C73 4 0.1917 0.4823 0.3209 1.0
C C74 4 0.1928 0.4078 0.7077 1.0
C C75 4 0.1965 0.8721 0.9096 1.0
C C76 4 0.1999 0.5486 0.7898 1.0
C C77 4 0.2103 0.0863 0.1588 1.0
C C78 4 0.2135 0.2524 0.2576 1.0
C C79 4 0.2161 0.8018 0.1886 1.0
C C80 4 0.2165 0.3750 0.5107 1.0
C C81 4 0.2222 0.9535 0.5175 1.0
C C82 4 0.2245 0.4962 0.3735 1.0
C C83 4 0.2249 0.1137 0.9990 1.0
C C84 4 0.2357 0.6769 0.5035 1.0
C C85 4 0.2367 0.8481 0.6365 1.0
C C86 4 0.2371 0.7979 0.1355 1.0
C C87 4 0.2373 0.5106 0.0799 1.0
C C88 4 0.2430 0.1315 0.9475 1.0
N N89 4 0.0930 0.1261 0.2802 1.0
N N90 4 0.1221 0.2562 0.8211 1.0
N N91 4 0.1260 0.6924 0.5198 1.0
N N92 4 0.1935 0.5665 0.2031 1.0
Cl Cl93 4 0.0787 0.4025 0.1809 1.0
Cl Cl94 4 0.2322 0.0140 0.7947 1.0
]
|
[0.109,0.389,0.115,0.237,0.329,0.405,0.159,0.276,0.231,0.348,0.159,0.349,0.349,0.383,0.353,0.383,0.504,0.504,0.405,0.25,1.0,0.967,0.729,0.577,0.392,0.353,0.348,0.325,0.324,0.323,0.316,0.277,0.268,0.267,0.256,0.25,0.248,0.243,0.242,0.215]
|
COD
|
2208809
|
C36H26Cl4Fe2N12O3
|
data_[Fe8H104C144N48Cl16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8726]
_cell_length_b [15.8656]
_cell_length_c [22.7470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2H26C36N12Cl4O3]
_chemical_formula_sum '[Fe8 H104 C144 N48 Cl16 O12]'
_cell_volume [3917.9926]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.3467 0.1983 0.2735 1.0
Fe Fe1 4 0.4961 0.7191 0.3577 1.0
H H2 4 0.0002 0.1838 0.8445 1.0
H H3 4 0.0067 0.0012 0.3357 1.0
H H4 4 0.0200 0.0752 0.7527 1.0
H H5 4 0.0416 0.2212 0.1259 1.0
H H6 4 0.0667 0.7233 0.2291 1.0
H H7 4 0.0929 0.5363 0.6665 1.0
H H8 4 0.1007 0.6717 0.8594 1.0
H H9 4 0.1351 0.5696 0.9312 1.0
H H10 4 0.1366 0.0574 0.8758 1.0
H H11 4 0.1448 0.2174 0.0389 1.0
H H12 4 0.1535 0.5505 0.4468 1.0
H H13 4 0.2155 0.0259 0.6004 1.0
H H14 4 0.2314 0.6339 0.2132 1.0
H H15 4 0.2335 0.0738 0.1763 1.0
H H16 4 0.2598 0.0515 0.7942 1.0
H H17 4 0.2866 0.5068 0.0075 1.0
H H18 4 0.3004 0.1394 0.6531 1.0
H H19 4 0.3250 0.6395 0.1226 1.0
H H20 4 0.3320 0.5763 0.8721 1.0
H H21 4 0.3637 0.5620 0.6471 1.0
H H22 4 0.3750 0.0050 0.3719 1.0
H H23 4 0.3903 0.1418 0.9682 1.0
H H24 4 0.3988 0.5588 0.2866 1.0
H H25 4 0.4412 0.6620 0.7148 1.0
H H26 4 0.4461 0.0745 0.4709 1.0
H H27 4 0.4474 0.5509 0.5546 1.0
C C28 4 0.0262 0.2369 0.5966 1.0
C C29 4 0.0369 0.5297 0.7505 1.0
C C30 4 0.0533 0.0147 0.3028 1.0
C C31 4 0.0575 0.6736 0.8946 1.0
C C32 4 0.0629 0.1778 0.5048 1.0
C C33 4 0.0681 0.7192 0.6490 1.0
C C34 4 0.0778 0.6134 0.9374 1.0
C C35 4 0.0870 0.2392 0.5457 1.0
C C36 4 0.1042 0.5072 0.7029 1.0
C C37 4 0.1067 0.7250 0.1930 1.0
C C38 4 0.1326 0.1794 0.4499 1.0
C C39 4 0.1390 0.0788 0.3061 1.0
C C40 4 0.1651 0.1308 0.3593 1.0
C C41 4 0.1879 0.0581 0.2091 1.0
C C42 4 0.1932 0.0124 0.8718 1.0
C C43 4 0.2031 0.6726 0.1836 1.0
C C44 4 0.2035 0.5508 0.4138 1.0
C C45 4 0.2174 0.7351 0.0890 1.0
C C46 4 0.2592 0.6764 0.1305 1.0
C C47 4 0.2662 0.0092 0.8237 1.0
C C48 4 0.2793 0.0582 0.5846 1.0
C C49 4 0.2813 0.7458 0.0335 1.0
C C50 4 0.2825 0.2382 0.3990 1.0
C C51 4 0.2884 0.6143 0.4066 1.0
C C52 4 0.3111 0.6827 0.4499 1.0
C C53 4 0.3217 0.0386 0.5299 1.0
C C54 4 0.3311 0.1257 0.6160 1.0
C C55 4 0.3487 0.5568 0.3196 1.0
C C56 4 0.3846 0.2026 0.8892 1.0
C C57 4 0.4159 0.0861 0.5085 1.0
C C58 4 0.4262 0.1448 0.9311 1.0
C C59 4 0.4291 0.5980 0.6371 1.0
C C60 4 0.4313 0.7039 0.9744 1.0
C C61 4 0.4655 0.1510 0.5429 1.0
C C62 4 0.4757 0.6577 0.6774 1.0
C C63 4 0.4784 0.5913 0.5824 1.0
N N64 4 0.0181 0.6148 0.9887 1.0
N N65 4 0.1008 0.1239 0.4072 1.0
N N66 4 0.1226 0.7128 0.5976 1.0
N N67 4 0.2068 0.1002 0.2600 1.0
N N68 4 0.2227 0.2379 0.4480 1.0
N N69 4 0.2465 0.6898 0.4979 1.0
N N70 4 0.2569 0.1860 0.3536 1.0
N N71 4 0.3605 0.6174 0.3600 1.0
N N72 4 0.3732 0.6903 0.0238 1.0
N N73 4 0.4018 0.7346 0.4365 1.0
N N74 4 0.4217 0.1716 0.5960 1.0
N N75 4 0.4318 0.2093 0.8355 1.0
Cl Cl76 4 0.1846 0.2013 0.7488 1.0
Cl Cl77 4 0.3332 0.6957 0.8133 1.0
Cl Cl78 4 0.3707 0.1246 0.0850 1.0
Cl Cl79 4 0.4812 0.0885 0.3108 1.0
O O80 4 0.1079 0.0480 0.0617 0.293
O O81 4 0.3334 0.5296 0.8931 1.0
O O82 4 0.4214 0.2111 0.2070 1.0
O O83 4 0.0181 0.5703 0.5462 0.707
]
|
[0.297,0.278,0.124,0.39,0.444,0.515,0.442,0.324,0.488,0.143,0.191,0.474,0.245,0.279,0.311,0.348,0.275,0.367,0.213,0.499,1.0,0.668,0.473,0.35,0.306,0.278,0.278,0.259,0.243,0.22,0.216,0.21,0.201,0.201,0.195,0.15,0.144,0.139,0.134,0.125]
|
COD
|
2237838
|
C28H24N4O2S2
|
data_[H48C56S4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3986]
_cell_length_b [10.3793]
_cell_length_c [12.6207]
_cell_angle_alpha [80.7350]
_cell_angle_beta [81.9590]
_cell_angle_gamma [77.9990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C14SN2O]
_chemical_formula_sum '[H48 C56 S4 N8 O4]'
_cell_volume [1181.3003]
_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 0.0011 0.7560 0.6846 1.0
H H1 2 0.0122 0.2069 0.7687 1.0
H H2 2 0.0268 0.2925 0.0755 1.0
H H3 2 0.0395 0.8801 0.3073 1.0
H H4 2 0.0536 0.4555 0.2856 1.0
H H5 2 0.0841 0.0897 0.4613 1.0
H H6 2 0.1254 0.0970 0.1815 1.0
H H7 2 0.1383 0.4578 0.9222 1.0
H H8 2 0.1445 0.8354 0.2031 1.0
H H9 2 0.1697 0.6267 0.3492 1.0
H H10 2 0.1897 0.5623 0.8239 1.0
H H11 2 0.1959 0.0811 0.8730 1.0
H H12 2 0.2161 0.1500 0.5816 1.0
H H13 2 0.2456 0.3360 0.7859 1.0
H H14 2 0.2995 0.8849 0.9766 1.0
H H15 2 0.3561 0.3015 0.8761 1.0
H H16 2 0.3646 0.1013 0.0538 1.0
H H17 2 0.3834 0.9565 0.5503 1.0
H H18 2 0.3886 0.5609 0.9126 1.0
H H19 2 0.4028 0.3025 0.0915 1.0
H H20 2 0.4250 0.9042 0.1734 1.0
H H21 2 0.4759 0.0911 0.6691 1.0
H H22 2 0.4803 0.3295 0.6994 1.0
H H23 2 0.4866 0.5706 0.2272 1.0
C C24 2 0.0192 0.7827 0.9134 1.0
C C25 2 0.0252 0.0111 0.8346 1.0
C C26 2 0.0391 0.1006 0.1490 1.0
C C27 2 0.0426 0.8634 0.2327 1.0
C C28 2 0.0546 0.2691 0.3632 1.0
C C29 2 0.0857 0.3947 0.3461 1.0
C C30 2 0.1046 0.1770 0.4511 1.0
C C31 2 0.1470 0.7785 0.9597 1.0
C C32 2 0.1514 0.0052 0.8826 1.0
C C33 2 0.1656 0.4335 0.4187 1.0
C C34 2 0.1829 0.2127 0.5225 1.0
C C35 2 0.1977 0.5627 0.4091 1.0
C C36 2 0.2128 0.8887 0.9447 1.0
C C37 2 0.2139 0.3423 0.5080 1.0
C C38 2 0.2249 0.4865 0.8782 1.0
C C39 2 0.2686 0.5959 0.4852 1.0
C C40 2 0.3132 0.3727 0.8211 1.0
C C41 2 0.3138 0.4965 0.5730 1.0
C C42 2 0.3796 0.7608 0.5852 1.0
C C43 2 0.4057 0.1040 0.1179 1.0
C C44 2 0.4076 0.8799 0.6016 1.0
C C45 2 0.4161 0.6463 0.6642 1.0
C C46 2 0.4293 0.2234 0.1396 1.0
C C47 2 0.4364 0.4081 0.7361 1.0
C C48 2 0.4418 0.9857 0.1895 1.0
C C49 2 0.4720 0.8906 0.6939 1.0
C C50 2 0.4931 0.2276 0.2337 1.0
C C51 2 0.4989 0.0116 0.7176 1.0
S S52 2 0.2284 0.6294 0.0342 1.0
S S53 2 0.3009 0.7581 0.4686 1.0
N N54 2 0.2883 0.3750 0.5826 1.0
N N55 2 0.3135 0.5297 0.9486 1.0
N N56 2 0.3884 0.5219 0.6539 1.0
N N57 2 0.4766 0.6539 0.7503 1.0
O O58 2 0.1129 0.5682 0.0945 1.0
O O59 2 0.3384 0.6597 0.0894 1.0
]
|
[0.269,0.254,0.287,0.548,0.358,0.235,0.331,0.489,0.246,0.504,0.22,0.51,0.431,0.221,0.509,0.404,0.566,0.431,0.553,0.234,1.0,0.585,0.367,0.362,0.36,0.309,0.289,0.287,0.264,0.232,0.232,0.222,0.218,0.217,0.215,0.209,0.197,0.195,0.177,0.172]
|
COD
|
2228053
|
C24H42Cu2N4Si2
|
data_[Cu2Si2H42C24N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3609]
_cell_length_b [8.4384]
_cell_length_c [10.9860]
_cell_angle_alpha [94.6710]
_cell_angle_beta [97.8580]
_cell_angle_gamma [113.8240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuSiH21(C6N)2]
_chemical_formula_sum '[Cu2 Si2 H42 C24 N4]'
_cell_volume [694.3553]
_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
[
Si Si0 2 0.2862 0.7433 0.8163 1.0
Cu Cu1 2 0.3566 0.0214 0.0299 1.0
H H2 2 0.0039 0.7283 0.9465 1.0
H H3 2 0.0229 0.1010 0.0784 1.0
H H4 2 0.0325 0.5928 0.6568 1.0
H H5 2 0.0611 0.2493 0.1907 1.0
H H6 2 0.0977 0.5351 0.9265 1.0
H H7 2 0.1395 0.9712 0.7070 1.0
H H8 2 0.1741 0.2127 0.5401 1.0
H H9 2 0.1771 0.9469 0.4763 1.0
H H10 2 0.1774 0.1156 0.8220 1.0
H H11 2 0.1874 0.5400 0.6302 1.0
H H12 2 0.1911 0.7215 0.5996 1.0
H H13 2 0.2527 0.4825 0.9000 1.0
H H14 2 0.2549 0.7647 0.3580 1.0
H H15 2 0.2649 0.8015 0.2195 1.0
H H16 2 0.2902 0.6345 0.0094 1.0
H H17 2 0.3100 0.4483 0.4380 1.0
H H18 2 0.3377 0.0905 0.7750 1.0
H H19 2 0.4064 0.4918 0.7511 1.0
H H20 2 0.4067 0.4399 0.1589 1.0
H H21 2 0.4422 0.8582 0.3183 1.0
H H22 2 0.4487 0.5722 0.2821 1.0
C C23 2 0.0142 0.8117 0.8889 1.0
C C24 2 0.1590 0.6366 0.6565 1.0
C C25 2 0.2158 0.0308 0.7866 1.0
C C26 2 0.2242 0.5790 0.9263 1.0
C C27 2 0.2304 0.2002 0.4739 1.0
C C28 2 0.2341 0.0430 0.4361 1.0
C C29 2 0.3113 0.3398 0.4127 1.0
C C30 2 0.3192 0.0214 0.3406 1.0
C C31 2 0.3204 0.8459 0.3060 1.0
C C32 2 0.3943 0.3231 0.3145 1.0
C C33 2 0.4052 0.1635 0.2792 1.0
C C34 2 0.4673 0.4741 0.2450 1.0
N N35 2 0.2045 0.9001 0.8725 1.0
N N36 2 0.4943 0.1451 0.1817 1.0
]
|
[0.146,0.293,0.294,0.17,0.369,0.129,0.389,0.447,0.46,0.472,0.391,0.332,0.432,0.417,0.386,0.407,0.362,0.662,0.471,0.263,1.0,0.536,0.527,0.516,0.51,0.504,0.491,0.483,0.382,0.374,0.372,0.359,0.354,0.351,0.35,0.349,0.347,0.345,0.314,0.311]
|
COD
|
2011041
|
C4H14NO4P
|
data_[P8H112C32N8O32]
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 [7.2250]
_cell_length_b [24.8770]
_cell_length_c [11.5757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH14C4NO4]
_chemical_formula_sum '[P8 H112 C32 N8 O32]'
_cell_volume [1644.0775]
_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 0.1595 0.1887 0.4038 1.0
P P1 4 0.3299 0.6922 0.5922 1.0
H H2 4 0.0240 0.2471 0.4730 1.0
H H3 4 0.0680 0.1823 0.7470 1.0
H H4 4 0.0920 0.5320 0.9570 1.0
H H5 4 0.0970 0.6339 0.9610 1.0
H H6 4 0.1030 0.0836 0.7520 1.0
H H7 4 0.1070 0.5227 0.2540 1.0
H H8 4 0.1180 0.0488 0.3770 1.0
H H9 4 0.1200 0.0230 0.2610 1.0
H H10 4 0.1200 0.5823 0.7550 1.0
H H11 4 0.1350 0.7074 0.8840 1.0
H H12 4 0.1550 0.6829 0.7780 1.0
H H13 4 0.1800 0.6537 0.4090 1.0
H H14 4 0.1800 0.0335 0.0420 1.0
H H15 4 0.1890 0.1354 0.0500 1.0
H H16 4 0.3100 0.5308 0.9630 1.0
H H17 4 0.3190 0.6313 0.9710 1.0
H H18 4 0.3610 0.5476 0.6190 1.0
H H19 4 0.3690 0.1526 0.5940 1.0
H H20 4 0.3790 0.1326 0.0280 1.0
H H21 4 0.3840 0.0324 0.0350 1.0
H H22 4 0.3860 0.6800 0.2640 1.0
H H23 4 0.3900 0.5821 0.2560 1.0
H H24 4 0.3920 0.5220 0.7460 1.0
H H25 4 0.3980 0.2420 0.8790 1.0
H H26 4 0.4000 0.2089 0.1310 1.0
H H27 4 0.4060 0.0248 0.7620 1.0
H H28 4 0.4070 0.0813 0.2570 1.0
H H29 4 0.4320 0.1827 0.2540 1.0
C C30 4 0.0611 0.0205 0.3127 1.0
C C31 4 0.0646 0.5815 0.8116 1.0
C C32 4 0.1455 0.5304 0.9011 1.0
C C33 4 0.1534 0.6308 0.9061 1.0
C C34 4 0.3432 0.0311 0.0977 1.0
C C35 4 0.3513 0.1315 0.0990 1.0
C C36 4 0.4320 0.5205 0.6833 1.0
C C37 4 0.4446 0.0815 0.1903 1.0
N N38 4 0.0872 0.6811 0.8202 1.0
N N39 4 0.4609 0.1807 0.1888 1.0
O O40 4 0.0821 0.6713 0.2230 1.0
O O41 4 0.1492 0.2429 0.4694 1.0
O O42 4 0.1871 0.7431 0.5254 1.0
O O43 4 0.2178 0.6452 0.4801 1.0
O O44 4 0.2561 0.1450 0.5245 1.0
O O45 4 0.3293 0.1988 0.3717 1.0
O O46 4 0.3592 0.6734 0.7250 1.0
O O47 4 0.4259 0.2029 0.8722 1.0
]
|
[0.079,0.674,0.439,0.296,0.299,0.432,0.215,0.158,0.631,0.623,0.941,0.68,0.434,0.428,0.586,0.368,0.533,0.296,0.181,0.35,1.0,0.623,0.6,0.572,0.569,0.53,0.51,0.497,0.487,0.481,0.38,0.38,0.358,0.354,0.348,0.326,0.299,0.293,0.292,0.286]
|
COD
|
2008406
|
C14H14O2S
|
data_[H56C56S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3176]
_cell_length_b [8.9755]
_cell_length_c [17.9090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C14SO2]
_chemical_formula_sum '[H56 C56 S4 O8]'
_cell_volume [1173.8796]
_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 0.0200 0.6830 0.7545 1.0
H H1 4 0.0440 0.1630 0.9884 1.0
H H2 4 0.0620 0.0920 0.5672 1.0
H H3 4 0.1120 0.5660 0.4018 1.0
H H4 4 0.1430 0.0300 0.1469 1.0
H H5 4 0.1570 0.6070 0.1491 1.0
H H6 4 0.1930 0.5069 0.2848 1.0
H H7 4 0.2420 0.6490 0.9534 1.0
H H8 4 0.2820 0.6540 0.5839 1.0
H H9 4 0.3640 0.2390 0.0052 1.0
H H10 4 0.4580 0.6950 0.2118 1.0
H H11 4 0.4810 0.5260 0.8956 1.0
H H12 4 0.4880 0.0510 0.8064 1.0
H H13 4 0.4970 0.0151 0.9311 1.0
C C14 4 0.0160 0.5779 0.1420 1.0
C C15 4 0.0356 0.5395 0.9061 1.0
C C16 4 0.0930 0.0392 0.8874 1.0
C C17 4 0.1076 0.2123 0.7728 1.0
C C18 4 0.1198 0.1505 0.3219 1.0
C C19 4 0.1463 0.1363 0.9530 1.0
C C20 4 0.1961 0.0787 0.8174 1.0
C C21 4 0.2174 0.5795 0.9185 1.0
C C22 4 0.3030 0.1108 0.3349 1.0
C C23 4 0.3190 0.1754 0.9670 1.0
C C24 4 0.3538 0.5030 0.8837 1.0
C C25 4 0.4012 0.1241 0.8338 1.0
C C26 4 0.4200 0.2213 0.2959 1.0
C C27 4 0.4641 0.1221 0.9179 1.0
S S28 4 0.2853 0.2489 0.7069 1.0
O O29 4 0.1001 0.5507 0.6290 1.0
O O30 4 0.3753 0.7086 0.5672 1.0
]
|
[0.313,0.174,0.155,0.201,0.419,0.276,0.401,0.289,0.481,0.511,0.514,0.478,0.258,0.168,0.221,0.34,0.35,0.21,0.355,0.307,1.0,0.784,0.574,0.531,0.468,0.441,0.423,0.42,0.42,0.41,0.405,0.381,0.353,0.347,0.328,0.29,0.289,0.269,0.257,0.246]
|
COD
|
2222962
|
C15H11NO2S
|
data_[H44C60S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8580]
_cell_length_b [14.0780]
_cell_length_c [18.6840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H11C15SNO2]
_chemical_formula_sum '[H44 C60 S4 N4 O8]'
_cell_volume [1277.8160]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0120 0.5099 0.4374 1.0
H H1 4 0.0209 0.0980 0.5900 1.0
H H2 4 0.0536 0.9209 0.9568 1.0
H H3 4 0.0713 0.0707 0.1756 1.0
H H4 4 0.0807 0.5621 0.7929 1.0
H H5 4 0.0823 0.3220 0.0175 1.0
H H6 4 0.0895 0.3520 0.2290 1.0
H H7 4 0.0930 0.8150 0.6918 1.0
H H8 4 0.1630 0.2617 0.9045 1.0
H H9 4 0.1664 0.5008 0.5567 1.0
H H10 4 0.2018 0.7218 0.9690 1.0
C C11 4 0.0079 0.2644 0.3127 1.0
C C12 4 0.0098 0.9759 0.9276 1.0
C C13 4 0.0208 0.8436 0.5211 1.0
C C14 4 0.0275 0.3075 0.9113 1.0
C C15 4 0.0639 0.2412 0.3835 1.0
C C16 4 0.1111 0.6337 0.8860 1.0
C C17 4 0.1237 0.0557 0.0690 1.0
C C18 4 0.1256 0.8395 0.6464 1.0
C C19 4 0.1325 0.3375 0.2762 1.0
C C20 4 0.1729 0.6121 0.8150 1.0
C C21 4 0.1733 0.0922 0.1367 1.0
C C22 4 0.2238 0.9125 0.5106 1.0
C C23 4 0.2291 0.0506 0.9369 1.0
C C24 4 0.2388 0.6448 0.1530 1.0
C C25 4 0.2424 0.7075 0.9216 1.0
S S26 4 0.0106 0.4415 0.6651 1.0
N N27 4 0.0978 0.6636 0.0963 1.0
O O28 4 0.1412 0.9208 0.3858 1.0
O O29 4 0.1898 0.7009 0.2116 1.0
]
|
[0.253,0.253,0.312,0.312,0.211,0.173,0.298,0.298,0.293,0.235,0.553,0.553,0.534,0.534,0.294,0.294,0.239,0.239,0.41,0.217,1.0,0.994,0.921,0.913,0.905,0.752,0.624,0.615,0.478,0.318,0.271,0.27,0.266,0.265,0.263,0.26,0.256,0.253,0.242,0.23]
|
COD
|
2021458
|
C17H21N3O3
|
data_[H42C34N6O6]
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 [6.6076]
_cell_length_b [7.6668]
_cell_length_c [16.5297]
_cell_angle_alpha [94.5650]
_cell_angle_beta [93.4800]
_cell_angle_gamma [94.7580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C17(NO)3]
_chemical_formula_sum '[H42 C34 N6 O6]'
_cell_volume [829.9363]
_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 0.0113 0.3817 0.8947 0.512
H H1 2 0.0209 0.2826 0.9763 0.512
H H2 2 0.0418 0.3848 0.8723 0.488
H H3 2 0.0803 0.2252 0.0012 0.488
H H4 2 0.1091 0.9083 0.1158 1.0
H H5 2 0.1407 0.0956 0.5838 1.0
H H6 2 0.1619 0.4607 0.9707 0.512
H H7 2 0.1680 0.4374 0.5110 1.0
H H8 2 0.1803 0.8980 0.3319 1.0
H H9 2 0.1820 0.5310 0.4362 1.0
H H10 2 0.2270 0.3970 0.8143 0.488
H H11 2 0.2456 0.1698 0.1870 1.0
H H12 2 0.2474 0.5039 0.9020 0.488
H H13 2 0.2855 0.1328 0.0176 0.488
H H14 2 0.2890 0.3423 0.0280 0.488
H H15 2 0.2912 0.3878 0.8057 0.512
H H16 2 0.3050 0.5660 0.2930 1.0
H H17 2 0.3117 0.7380 0.7425 1.0
H H18 2 0.3204 0.3449 0.6489 1.0
H H19 2 0.3306 0.1248 0.0099 0.512
H H20 2 0.3463 0.1570 0.3943 1.0
H H21 2 0.4283 0.8305 0.0695 0.488
H H22 2 0.4365 0.6218 0.0606 0.488
H H23 2 0.4425 0.4705 0.8807 0.512
H H24 2 0.4469 0.7253 0.1490 0.488
H H25 2 0.4479 0.9964 0.8159 1.0
H H26 2 0.4666 0.3064 0.0065 0.512
H H27 2 0.4780 0.6399 0.5360 1.0
H H28 2 0.4813 0.8657 0.0467 0.512
H H29 2 0.4969 0.2997 0.8271 0.512
C C30 2 0.0194 0.7579 0.7707 1.0
C C31 2 0.0218 0.9804 0.1442 1.0
C C32 2 0.0663 0.4089 0.2760 1.0
C C33 2 0.1006 0.3523 0.9402 0.512
C C34 2 0.1039 0.1361 0.1869 1.0
C C35 2 0.1842 0.0724 0.8580 1.0
C C36 2 0.1904 0.3950 0.8708 0.488
C C37 2 0.2251 0.8092 0.7718 1.0
C C38 2 0.2278 0.2352 0.9965 0.488
C C39 2 0.2524 0.7837 0.5452 1.0
C C40 2 0.2730 0.2435 0.9067 1.0
C C41 2 0.2802 0.0934 0.6011 1.0
C C42 2 0.3059 0.9639 0.8153 1.0
C C43 2 0.3204 0.9004 0.3490 1.0
C C44 2 0.3772 0.9412 0.5880 1.0
C C45 2 0.3861 0.3610 0.8499 0.512
C C46 2 0.3886 0.2416 0.6395 1.0
C C47 2 0.4086 0.1984 0.9748 0.512
C C48 2 0.4178 0.0552 0.3863 1.0
C C49 2 0.4868 0.7311 0.0931 0.488
N N50 2 0.2557 0.4924 0.4804 1.0
N N51 2 0.3512 0.6424 0.5276 1.0
N N52 2 0.4144 0.7540 0.3359 1.0
O O53 2 0.0310 0.5032 0.6787 1.0
O O54 2 0.0704 0.7889 0.5272 1.0
O O55 2 0.2582 0.4514 0.2635 1.0
]
|
[0.318,0.263,0.198,0.226,0.461,0.275,0.446,0.212,0.26,0.289,0.301,0.185,0.296,0.483,0.261,0.457,0.906,0.34,0.165,0.435,1.0,0.941,0.929,0.415,0.359,0.324,0.287,0.262,0.262,0.246,0.218,0.198,0.17,0.155,0.154,0.143,0.141,0.135,0.13,0.129]
|
COD
|
2203840
|
C10H26MgO15
|
data_[Mg4H104C40O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1340]
_cell_length_b [26.0200]
_cell_length_c [12.2478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH26(C2O3)5]
_chemical_formula_sum '[Mg4 H104 C40 O60]'
_cell_volume [1873.2226]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2751 0.5297 0.7884 1.0
H H1 4 0.0216 0.2181 0.8100 1.0
H H2 4 0.0451 0.7283 0.0537 1.0
H H3 4 0.0950 0.0879 0.9910 1.0
H H4 4 0.1250 0.0327 0.8440 1.0
H H5 4 0.1320 0.5118 0.2830 1.0
H H6 4 0.1630 0.1201 0.4600 1.0
H H7 4 0.1817 0.1443 0.2032 1.0
H H8 4 0.2120 0.5608 0.9780 1.0
H H9 4 0.2140 0.6244 0.7150 1.0
H H10 4 0.2210 0.5961 0.2190 1.0
H H11 4 0.2505 0.1791 0.7125 1.0
H H12 4 0.2510 0.6288 0.8320 1.0
H H13 4 0.2710 0.0013 0.0860 1.0
H H14 4 0.2770 0.5102 0.0020 1.0
H H15 4 0.2827 0.7251 0.1468 1.0
H H16 4 0.2860 0.0411 0.6840 1.0
H H17 4 0.3038 0.7132 0.4225 1.0
H H18 4 0.3103 0.5887 0.3353 1.0
H H19 4 0.3190 0.5507 0.5870 1.0
H H20 4 0.3230 0.0679 0.3510 1.0
H H21 4 0.3250 0.0840 0.0000 1.0
H H22 4 0.3360 0.0658 0.5940 1.0
H H23 4 0.3910 0.1327 0.4870 1.0
H H24 4 0.4410 0.0572 0.2720 1.0
H H25 4 0.4424 0.2268 0.6096 1.0
H H26 4 0.4883 0.2141 0.9670 1.0
C C27 4 0.0819 0.2092 0.2662 1.0
C C28 4 0.0990 0.2377 0.7696 1.0
C C29 4 0.1519 0.7053 0.1045 1.0
C C30 4 0.1958 0.1799 0.2050 1.0
C C31 4 0.2254 0.6631 0.0368 1.0
C C32 4 0.2361 0.2147 0.7105 1.0
C C33 4 0.3162 0.6487 0.5223 1.0
C C34 4 0.3305 0.2039 0.1468 1.0
C C35 4 0.3523 0.2430 0.6487 1.0
C C36 4 0.4222 0.6924 0.4723 1.0
O O37 4 0.0472 0.6809 0.1807 1.0
O O38 4 0.0798 0.0185 0.7790 1.0
O O39 4 0.1593 0.6183 0.0476 1.0
O O40 4 0.1966 0.6607 0.5840 1.0
O O41 4 0.2019 0.0674 0.9902 1.0
O O42 4 0.2217 0.6079 0.7763 1.0
O O43 4 0.2381 0.5323 0.9493 1.0
O O44 4 0.2835 0.5745 0.2707 1.0
O O45 4 0.2961 0.1083 0.4729 1.0
O O46 4 0.3152 0.5246 0.6279 1.0
O O47 4 0.3306 0.0481 0.2962 1.0
O O48 4 0.3432 0.6756 0.9738 1.0
O O49 4 0.3546 0.6034 0.4967 1.0
O O50 4 0.3708 0.0400 0.6398 1.0
O O51 4 0.4365 0.1712 0.0901 1.0
]
|
[0.34,0.202,0.251,0.347,0.2,0.913,0.151,0.237,0.398,0.874,0.293,0.606,0.376,0.273,0.787,0.34,0.691,0.357,0.42,0.519,1.0,0.641,0.589,0.55,0.537,0.487,0.468,0.386,0.37,0.293,0.26,0.253,0.227,0.225,0.204,0.203,0.202,0.2,0.194,0.186]
|
COD
|
2013809
|
F5H2K2OV
|
data_[K8V4H8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7328]
_cell_length_b [7.9105]
_cell_length_c [7.9803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2VH2OF5]
_chemical_formula_sum '[K8 V4 H8 O4 F20]'
_cell_volume [610.3690]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1991 0.4968 0.0303 1.0
V V1 4 0.0000 0.2032 0.2500 1.0
H H2 8 0.0234 0.1173 0.6674 1.0
O O3 4 0.0000 0.0580 0.7500 1.0
F F4 8 0.0703 0.2036 0.4855 1.0
F F5 8 0.1853 0.1976 0.1937 1.0
F F6 4 0.0000 0.4502 0.2500 1.0
]
|
[0.508,0.397,0.745,0.671,0.487,0.671,0.675,0.628,0.929,0.948,0.409,0.845,0.46,0.413,0.279,0.397,0.427,0.573,0.993,0.84,1.0,0.793,0.556,0.489,0.486,0.406,0.4,0.392,0.345,0.34,0.325,0.311,0.305,0.3,0.286,0.28,0.272,0.253,0.252,0.248]
|
COD
|
2218532
|
C7H11NO4
|
data_[H88C56N8O32]
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 [11.1650]
_cell_length_b [12.0730]
_cell_length_c [13.2110]
_cell_angle_alpha [113.7000]
_cell_angle_beta [93.7100]
_cell_angle_gamma [94.0200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C7NO4]
_chemical_formula_sum '[H88 C56 N8 O32]'
_cell_volume [1618.1473]
_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 2 0.0153 0.3386 0.9690 1.0
H H1 2 0.0317 0.2069 0.4902 1.0
H H2 2 0.0689 0.9472 0.1776 1.0
H H3 2 0.0709 0.4970 0.5874 1.0
H H4 2 0.0770 0.3583 0.8092 1.0
H H5 2 0.0889 0.2087 0.3236 1.0
H H6 2 0.0932 0.6019 0.7070 1.0
H H7 2 0.1008 0.4656 0.2007 1.0
H H8 2 0.1030 0.8448 0.2152 1.0
H H9 2 0.1054 0.4812 0.9146 1.0
H H10 2 0.1117 0.5990 0.2922 1.0
H H11 2 0.1168 0.3404 0.4176 1.0
H H12 2 0.1269 0.9572 0.8167 1.0
H H13 2 0.1277 0.9818 0.2988 1.0
H H14 2 0.1415 0.8212 0.7939 1.0
H H15 2 0.1470 0.4781 0.6822 1.0
H H16 2 0.1699 0.4974 0.3177 1.0
H H17 2 0.1767 0.9237 0.9134 1.0
H H18 2 0.2068 0.3949 0.8728 1.0
H H19 2 0.2198 0.2546 0.3840 1.0
H H20 2 0.2266 0.7875 0.4729 1.0
H H21 2 0.2405 0.2835 0.9699 1.0
H H22 2 0.2611 0.6883 0.0116 1.0
H H23 2 0.2634 0.1815 0.5106 1.0
H H24 2 0.2671 0.9053 0.3803 1.0
H H25 2 0.3012 0.7643 0.8873 1.0
H H26 2 0.3077 0.9811 0.1835 1.0
H H27 2 0.3352 0.3488 0.7126 1.0
H H28 2 0.3486 0.4854 0.7977 1.0
H H29 2 0.3656 0.9921 0.8203 1.0
H H30 2 0.3676 0.4278 0.4203 1.0
H H31 2 0.3677 0.3284 0.2992 1.0
H H32 2 0.3707 0.8545 0.3051 1.0
H H33 2 0.3742 0.0082 0.0936 1.0
H H34 2 0.3840 0.4511 0.6767 1.0
H H35 2 0.3855 0.1061 0.2165 1.0
H H36 2 0.3960 0.9773 0.4110 1.0
H H37 2 0.4074 0.4651 0.3257 1.0
H H38 2 0.4099 0.7072 0.8224 1.0
H H39 2 0.4210 0.9721 0.7090 1.0
H H40 2 0.4277 0.8406 0.9143 1.0
H H41 2 0.4350 0.1019 0.8066 1.0
H H42 2 0.4621 0.8268 0.4611 1.0
H H43 2 0.4952 0.7098 0.9913 1.0
C C44 2 0.0163 0.1936 0.0767 1.0
C C45 2 0.0504 0.1221 0.6433 1.0
C C46 2 0.0736 0.9233 0.2387 1.0
C C47 2 0.1214 0.8974 0.8474 1.0
C C48 2 0.1222 0.3979 0.8809 1.0
C C49 2 0.1278 0.5360 0.6523 1.0
C C50 2 0.1353 0.2577 0.3932 1.0
C C51 2 0.1389 0.2097 0.0475 1.0
C C52 2 0.1520 0.5269 0.2614 1.0
C C53 2 0.1614 0.2782 0.9871 1.0
C C54 2 0.1715 0.1334 0.6103 1.0
C C55 2 0.1851 0.1766 0.5297 1.0
C C56 2 0.2208 0.6566 0.5699 1.0
C C57 2 0.2442 0.1583 0.0733 1.0
C C58 2 0.2513 0.6077 0.1509 1.0
C C59 2 0.2819 0.1043 0.6504 1.0
C C60 2 0.3070 0.7771 0.4858 1.0
C C61 2 0.3300 0.7072 0.5435 1.0
C C62 2 0.3325 0.0431 0.1587 1.0
C C63 2 0.3411 0.6811 0.0298 1.0
C C64 2 0.3521 0.8978 0.3800 1.0
C C65 2 0.3610 0.6359 0.1101 1.0
C C66 2 0.3825 0.0278 0.7690 1.0
C C67 2 0.3829 0.4259 0.7369 1.0
C C68 2 0.3869 0.7606 0.8930 1.0
C C69 2 0.4082 0.4033 0.3540 1.0
C C70 2 0.4543 0.6896 0.5700 1.0
C C71 2 0.4842 0.6215 0.1433 1.0
N N72 2 0.0879 0.3365 0.9506 1.0
N N73 2 0.1056 0.2113 0.4763 1.0
N N74 2 0.3867 0.8309 0.4469 1.0
N N75 2 0.4201 0.7148 0.9766 1.0
O O76 2 0.0002 0.8824 0.8747 1.0
O O77 2 0.0382 0.8530 0.3964 1.0
O O78 2 0.0441 0.0828 0.7250 1.0
O O79 2 0.0631 0.7490 0.9409 1.0
O O80 2 0.1192 0.6766 0.5471 1.0
O O81 2 0.1506 0.6294 0.1240 1.0
O O82 2 0.2281 0.0937 0.1328 1.0
O O83 2 0.2360 0.5824 0.6226 1.0
O O84 2 0.2629 0.5547 0.2219 1.0
O O85 2 0.2710 0.0540 0.7254 1.0
O O86 2 0.3444 0.1722 0.0442 1.0
O O87 2 0.3803 0.1235 0.6240 1.0
O O88 2 0.4292 0.3554 0.8977 1.0
O O89 2 0.4592 0.2600 0.4495 1.0
O O90 2 0.4678 0.6139 0.6205 1.0
O O91 2 0.4936 0.5855 0.2267 1.0
]
|
[0.289,0.595,0.595,0.313,0.613,0.613,0.362,0.538,0.208,0.538,0.648,0.476,0.476,0.648,0.392,0.392,0.495,0.578,0.578,0.225,1.0,0.117,0.115,0.112,0.046,0.043,0.041,0.039,0.037,0.037,0.037,0.037,0.036,0.035,0.035,0.034,0.032,0.031,0.031,0.031]
|
COD
|
2220086
|
C14H18N2O5
|
data_[H216C168N24O60]
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 [11.1583]
_cell_length_b [17.7730]
_cell_length_c [21.6860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C14N2O5]
_chemical_formula_sum '[H216 C168 N24 O60]'
_cell_volume [4299.3175]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0298 0.0332 0.8047 1.0
H H1 4 0.0311 0.5330 0.2570 1.0
H H2 4 0.0469 0.7361 0.1265 1.0
H H3 4 0.0480 0.6742 0.8657 1.0
H H4 4 0.0512 0.0773 0.5858 1.0
H H5 4 0.0515 0.1560 0.3112 1.0
H H6 4 0.0529 0.0301 0.6471 1.0
H H7 4 0.0533 0.6267 0.8049 1.0
H H8 4 0.0544 0.7032 0.6793 1.0
H H9 4 0.0561 0.2172 0.2593 1.0
H H10 4 0.0640 0.0415 0.1245 1.0
H H11 4 0.0669 0.6815 0.2231 1.0
H H12 4 0.0702 0.1561 0.6720 1.0
H H13 4 0.0765 0.1072 0.1729 1.0
H H14 4 0.0885 0.7429 0.4983 1.0
H H15 4 0.0906 0.5047 0.7259 1.0
H H16 4 0.0968 0.0251 0.9619 1.0
H H17 4 0.1001 0.1620 0.4794 1.0
H H18 4 0.1417 0.6813 0.9741 1.0
H H19 4 0.1460 0.6192 0.6000 1.0
H H20 4 0.1570 0.5550 0.0722 1.0
H H21 4 0.1594 0.0561 0.0222 1.0
H H22 4 0.1650 0.1797 0.0914 1.0
H H23 4 0.1910 0.1692 0.5353 1.0
H H24 4 0.1977 0.7196 0.0332 1.0
H H25 4 0.2005 0.2237 0.4788 1.0
H H26 4 0.2026 0.5198 0.4934 1.0
H H27 4 0.2570 0.7219 0.8290 1.0
H H28 4 0.2578 0.0393 0.8103 1.0
H H29 4 0.2586 0.0067 0.7079 1.0
H H30 4 0.2654 0.6733 0.7307 1.0
H H31 4 0.2700 0.5910 0.5871 1.0
H H32 4 0.2760 0.5700 0.0565 1.0
H H33 4 0.2787 0.1320 0.3295 1.0
H H34 4 0.2879 0.1517 0.2250 1.0
H H35 4 0.2960 0.7018 0.6279 1.0
H H36 4 0.2970 0.1990 0.0682 1.0
H H37 4 0.3014 0.0452 0.6096 1.0
H H38 4 0.3044 0.5873 0.3703 1.0
H H39 4 0.3171 0.0943 0.1302 1.0
H H40 4 0.3195 0.5424 0.9064 1.0
H H41 4 0.3244 0.2187 0.8721 1.0
H H42 4 0.3773 0.7082 0.9828 1.0
H H43 4 0.3886 0.0063 0.9751 1.0
H H44 4 0.3912 0.5843 0.2690 1.0
H H45 4 0.3973 0.5774 0.8078 1.0
H H46 4 0.3984 0.1870 0.4777 1.0
H H47 4 0.3989 0.6321 0.1711 1.0
H H48 4 0.4078 0.2363 0.7707 1.0
H H49 4 0.4102 0.2036 0.6682 1.0
H H50 4 0.4124 0.5571 0.7033 1.0
H H51 4 0.4893 0.6200 0.4012 1.0
H H52 4 0.4896 0.6747 0.6083 1.0
H H53 4 0.4933 0.0034 0.5723 1.0
C C54 4 0.0060 0.7436 0.6618 1.0
C C55 4 0.0072 0.6372 0.8407 1.0
C C56 4 0.0077 0.0668 0.6229 1.0
C C57 4 0.0100 0.1978 0.2925 1.0
C C58 4 0.0128 0.0102 0.2104 1.0
C C59 4 0.0265 0.0655 0.1592 1.0
C C60 4 0.0965 0.6490 0.4004 1.0
C C61 4 0.1130 0.1549 0.8947 1.0
C C62 4 0.1136 0.0289 0.4225 1.0
C C63 4 0.1607 0.7286 0.9935 1.0
C C64 4 0.1717 0.0295 0.9844 1.0
C C65 4 0.1815 0.1734 0.4914 1.0
C C66 4 0.2196 0.6739 0.4132 1.0
C C67 4 0.2357 0.1286 0.9068 1.0
C C68 4 0.2370 0.0556 0.4309 1.0
C C69 4 0.2449 0.7286 0.4543 1.0
C C70 4 0.2591 0.0716 0.9465 1.0
C C71 4 0.2636 0.1193 0.4612 1.0
C C72 4 0.2849 0.7482 0.2972 1.0
C C73 4 0.2886 0.0729 0.7819 1.0
C C74 4 0.2889 0.0532 0.7205 1.0
C C75 4 0.2897 0.7225 0.7383 1.0
C C76 4 0.3046 0.0933 0.3043 1.0
C C77 4 0.3102 0.1054 0.2416 1.0
C C78 4 0.3180 0.6416 0.3744 1.0
C C79 4 0.3209 0.6752 0.3097 1.0
C C80 4 0.3304 0.7337 0.1908 1.0
C C81 4 0.3331 0.1413 0.8024 1.0
C C82 4 0.3341 0.1024 0.6774 1.0
C C83 4 0.3344 0.0112 0.3997 1.0
C C84 4 0.3345 0.1640 0.8702 1.0
C C85 4 0.3366 0.0252 0.3303 1.0
C C86 4 0.3491 0.0486 0.2037 1.0
C C87 4 0.3645 0.6331 0.2614 1.0
C C88 4 0.3693 0.6615 0.2028 1.0
C C89 4 0.3758 0.5309 0.7914 1.0
C C90 4 0.3778 0.1897 0.7584 1.0
C C91 4 0.3789 0.1703 0.6967 1.0
C C92 4 0.3837 0.5192 0.7285 1.0
C C93 4 0.4594 0.7104 0.4439 1.0
C C94 4 0.4734 0.0882 0.9377 1.0
C C95 4 0.4785 0.0955 0.4550 1.0
N N96 4 0.3635 0.7497 0.9635 1.0
N N97 4 0.3763 0.0483 0.9563 1.0
N N98 4 0.3834 0.1415 0.4665 1.0
N N99 4 0.4341 0.6529 0.4068 1.0
N N100 4 0.4511 0.1456 0.8998 1.0
N N101 4 0.4515 0.0303 0.4283 1.0
O O102 4 0.0065 0.6739 0.4230 1.0
O O103 4 0.0222 0.1287 0.9150 1.0
O O104 4 0.0232 0.0608 0.4380 1.0
O O105 4 0.0918 0.5925 0.3589 1.0
O O106 4 0.1098 0.5373 0.8930 1.0
O O107 4 0.1113 0.2150 0.8574 1.0
O O108 4 0.2220 0.6124 0.6123 1.0
O O109 4 0.2287 0.5427 0.0833 1.0
O O110 4 0.2419 0.1778 0.1011 1.0
O O111 4 0.3360 0.7403 0.6315 1.0
O O112 4 0.3377 0.0846 0.6160 1.0
O O113 4 0.3572 0.0578 0.1412 1.0
O O114 4 0.4179 0.6147 0.0297 1.0
O O115 4 0.4241 0.5712 0.5433 1.0
O O116 4 0.4375 0.2271 0.0382 1.0
]
|
[0.279,0.283,0.266,0.247,0.2,0.321,0.188,0.283,0.302,0.874,0.281,0.172,0.555,0.413,0.194,0.33,0.408,0.201,0.395,0.379,1.0,0.807,0.769,0.716,0.514,0.483,0.332,0.24,0.216,0.214,0.209,0.205,0.205,0.197,0.192,0.187,0.18,0.179,0.171,0.163]
|
COD
|
2240390
|
C22H19NO2S
|
data_[H38C44S2N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7708]
_cell_length_b [8.0867]
_cell_length_c [19.6929]
_cell_angle_alpha [81.8440]
_cell_angle_beta [86.6640]
_cell_angle_gamma [85.6620]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H19C22SNO2]
_chemical_formula_sum '[H38 C44 S2 N2 O4]'
_cell_volume [906.0526]
_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 1 0.0405 0.2920 0.3973 1.0
H H1 1 0.0464 0.1273 0.9804 1.0
H H2 1 0.0659 0.1021 0.7478 1.0
H H3 1 0.0722 0.5461 0.7456 1.0
H H4 1 0.0810 0.7913 0.3612 1.0
H H5 1 0.1544 0.5171 0.6706 1.0
H H6 1 0.2796 0.0260 0.2089 1.0
H H7 1 0.3251 0.2609 0.4627 1.0
H H8 1 0.3268 0.4939 0.1797 1.0
H H9 1 0.3458 0.2310 0.5866 1.0
H H10 1 0.3481 0.2541 0.0969 1.0
H H11 1 0.3709 0.7422 0.4498 1.0
H H12 1 0.3894 0.8491 0.9614 1.0
H H13 1 0.4293 0.0456 0.3132 1.0
H H14 1 0.4638 0.7271 0.6764 1.0
H H15 1 0.4721 0.8630 0.7255 1.0
H H16 1 0.4893 0.7645 0.5577 1.0
H H17 1 0.5111 0.3369 0.9899 1.0
H H18 1 0.5203 0.2723 0.6840 1.0
H H19 1 0.5214 0.5320 0.2746 1.0
H H20 1 0.5421 0.3545 0.8622 1.0
H H21 1 0.5993 0.8877 0.6526 1.0
H H22 1 0.5995 0.5168 0.8123 1.0
H H23 1 0.6093 0.9443 0.8650 1.0
H H24 1 0.6939 0.4859 0.8864 1.0
H H25 1 0.7912 0.0293 0.4835 1.0
H H26 1 0.7923 0.5194 0.4718 1.0
H H27 1 0.7941 0.5726 0.0539 1.0
H H28 1 0.8016 0.0901 0.7698 1.0
H H29 1 0.8307 0.0313 0.0779 1.0
H H30 1 0.8370 0.7312 0.1619 1.0
H H31 1 0.8470 0.2516 0.3025 1.0
H H32 1 0.9124 0.0569 0.5898 1.0
H H33 1 0.9631 0.6583 0.9469 1.0
H H34 1 0.9686 0.5627 0.5701 1.0
H H35 1 0.9687 0.6632 0.6826 1.0
H H36 1 0.9767 0.9333 0.7856 1.0
H H37 1 0.9876 0.7520 0.2655 1.0
C C38 1 0.0007 0.1056 0.8501 1.0
C C39 1 0.0031 0.9914 0.5619 1.0
C C40 1 0.0244 0.5508 0.6994 1.0
C C41 1 0.0402 0.5757 0.9768 1.0
C C42 1 0.0526 0.4036 0.0863 1.0
C C43 1 0.0659 0.8797 0.4553 1.0
C C44 1 0.0701 0.3659 0.2314 1.0
C C45 1 0.1005 0.3307 0.3536 1.0
C C46 1 0.2101 0.9106 0.5850 1.0
C C47 1 0.2549 0.5052 0.9563 1.0
C C48 1 0.2689 0.3346 0.0666 1.0
C C49 1 0.2704 0.4515 0.2234 1.0
C C50 1 0.2765 0.8037 0.4784 1.0
C C51 1 0.3062 0.4115 0.3463 1.0
C C52 1 0.3488 0.8174 0.5429 1.0
C C53 1 0.3520 0.5607 0.8856 1.0
C C54 1 0.3663 0.3849 0.0026 1.0
C C55 1 0.3869 0.4741 0.2804 1.0
C C56 1 0.4219 0.9703 0.2204 1.0
C C57 1 0.4230 0.3483 0.4586 1.0
C C58 1 0.4655 0.8448 0.6785 1.0
C C59 1 0.4705 0.2986 0.5829 1.0
C C60 1 0.5119 0.9821 0.2828 1.0
C C61 1 0.5227 0.9041 0.9655 1.0
C C62 1 0.5420 0.8762 0.1748 1.0
C C63 1 0.5470 0.3721 0.5189 1.0
C C64 1 0.5658 0.4716 0.8593 1.0
C C65 1 0.5749 0.3232 0.6414 1.0
C C66 1 0.5884 0.9284 0.0299 1.0
C C67 1 0.6550 0.9614 0.9079 1.0
C C68 1 0.7237 0.9003 0.3009 1.0
C C69 1 0.7361 0.4704 0.5146 1.0
C C70 1 0.7546 0.7946 0.1924 1.0
C C71 1 0.7591 0.4226 0.6370 1.0
C C72 1 0.7859 0.0131 0.0351 1.0
C C73 1 0.8425 0.4964 0.5734 1.0
C C74 1 0.8444 0.8068 0.2544 1.0
C C75 1 0.8547 0.0441 0.9118 1.0
C C76 1 0.9151 0.0700 0.9765 1.0
C C77 1 0.9313 0.9756 0.4982 1.0
C C78 1 0.9389 0.5250 0.0411 1.0
C C79 1 0.9573 0.0531 0.7823 1.0
C C80 1 0.9837 0.3070 0.2968 1.0
C C81 1 0.9871 0.8570 0.3883 1.0
S S82 1 0.4042 0.8472 0.0994 1.0
S S83 1 0.8988 0.3276 0.1637 1.0
N N84 1 0.4418 0.4400 0.4014 1.0
N N85 1 0.7980 0.9227 0.3661 1.0
O O86 1 0.1549 0.1965 0.8545 1.0
O O87 1 0.2586 0.6780 0.8501 1.0
O O88 1 0.2589 0.9295 0.6503 1.0
O O89 1 0.8434 0.4410 0.6985 1.0
]
|
[0.247,0.247,0.222,0.222,0.237,0.237,0.239,0.239,0.323,0.323,0.32,0.32,0.216,0.216,0.259,0.259,0.32,0.32,0.422,0.422,1.0,0.999,0.618,0.613,0.557,0.545,0.529,0.521,0.471,0.47,0.4,0.399,0.356,0.353,0.343,0.34,0.34,0.336,0.328,0.326]
|
COD
|
2206392
|
C19H21BrN2O2S
|
data_[H84C76S4Br4N8O8]
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 [17.7114]
_cell_length_b [7.8569]
_cell_length_c [14.3048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C19SBr(NO)2]
_chemical_formula_sum '[H84 C76 S4 Br4 N8 O8]'
_cell_volume [1863.4627]
_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 0.0073 0.0173 0.2041 1.0
H H1 4 0.0469 0.2383 0.0418 1.0
H H2 4 0.0517 0.7379 0.1155 1.0
H H3 4 0.0756 0.6030 0.5645 1.0
H H4 4 0.1084 0.5183 0.8570 1.0
H H5 4 0.1471 0.2263 0.6950 1.0
H H6 4 0.1788 0.6967 0.2201 1.0
H H7 4 0.1815 0.1042 0.5317 1.0
H H8 4 0.1824 0.6042 0.7078 1.0
H H9 4 0.1966 0.7106 0.9668 1.0
H H10 4 0.2512 0.6247 0.6022 1.0
H H11 4 0.2568 0.0437 0.5056 1.0
H H12 4 0.3242 0.6783 0.2480 1.0
H H13 4 0.3509 0.6747 0.1535 1.0
H H14 4 0.3558 0.1628 0.0421 1.0
H H15 4 0.3607 0.5932 0.9261 1.0
H H16 4 0.3692 0.7088 0.4393 1.0
H H17 4 0.4128 0.5282 0.7980 1.0
H H18 4 0.4190 0.6706 0.0265 1.0
H H19 4 0.4604 0.1631 0.9809 1.0
H H20 4 0.4837 0.0279 0.7638 1.0
C C21 4 0.0032 0.0398 0.7449 1.0
C C22 4 0.0352 0.2069 0.5928 1.0
C C23 4 0.0431 0.6479 0.9249 1.0
C C24 4 0.0573 0.5617 0.8469 1.0
C C25 4 0.0790 0.1034 0.7600 1.0
C C26 4 0.0920 0.7161 0.5911 1.0
C C27 4 0.0955 0.1855 0.6844 1.0
C C28 4 0.1738 0.7120 0.6726 1.0
C C29 4 0.1884 0.6614 0.0254 1.0
C C30 4 0.2238 0.0196 0.5457 1.0
C C31 4 0.2340 0.7350 0.6198 1.0
C C32 4 0.3063 0.6562 0.1768 1.0
C C33 4 0.3974 0.6846 0.9553 1.0
C C34 4 0.4024 0.2248 0.0745 1.0
C C35 4 0.4096 0.1832 0.6591 1.0
C C36 4 0.4592 0.5908 0.8303 1.0
C C37 4 0.4650 0.6828 0.9147 1.0
C C38 4 0.4651 0.2254 0.0381 1.0
C C39 4 0.4789 0.0904 0.7068 1.0
S S40 4 0.3295 0.1774 0.7046 1.0
Br Br41 4 0.1608 0.0798 0.8880 1.0
N N42 4 0.1037 0.6730 0.0158 1.0
N N43 4 0.2732 0.0161 0.6529 1.0
O O44 4 0.2816 0.1742 0.1696 1.0
O O45 4 0.3627 0.1417 0.8090 1.0
]
|
[0.177,0.399,0.665,0.335,0.203,0.561,0.166,0.414,0.333,0.382,0.27,0.217,0.763,0.452,0.44,0.528,0.278,0.253,0.54,0.694,1.0,0.929,0.763,0.647,0.631,0.511,0.511,0.5,0.466,0.459,0.371,0.339,0.334,0.332,0.33,0.314,0.304,0.297,0.296,0.287]
|
COD
|
2227822
|
C5H4CaN2O5
|
data_[Ca4H16C20N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4752]
_cell_length_b [9.7627]
_cell_length_c [11.3594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaH4C5N2O5]
_chemical_formula_sum '[Ca4 H16 C20 N8 O20]'
_cell_volume [671.7634]
_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
[
Ca Ca0 4 0.0900 0.5530 0.1736 1.0
H H1 4 0.2286 0.1687 0.9414 1.0
H H2 4 0.3735 0.0845 0.4972 1.0
H H3 4 0.3983 0.1114 0.3836 1.0
H H4 4 0.4143 0.0911 0.1490 1.0
C C5 4 0.0955 0.7288 0.9100 1.0
C C6 4 0.1942 0.6401 0.4718 1.0
C C7 4 0.2375 0.0784 0.9687 1.0
C C8 4 0.3201 0.6010 0.5931 1.0
C C9 4 0.4439 0.6727 0.7131 1.0
N N10 4 0.1465 0.5262 0.3947 1.0
N N11 4 0.3435 0.0386 0.0871 1.0
O O12 4 0.0345 0.7231 0.7928 1.0
O O13 4 0.0694 0.6309 0.9767 1.0
O O14 4 0.3047 0.1008 0.4197 1.0
O O15 4 0.4125 0.6996 0.2176 1.0
O O16 4 0.4235 0.1027 0.7010 1.0
]
|
[0.314,0.323,0.351,0.452,0.562,0.69,0.509,0.484,0.465,0.297,0.453,0.51,0.817,0.366,0.47,0.484,0.558,0.488,0.288,0.463,1.0,0.719,0.534,0.443,0.399,0.38,0.364,0.342,0.331,0.298,0.28,0.268,0.255,0.254,0.253,0.252,0.243,0.243,0.233,0.23]
|
COD
|
2231034
|
C7H9NO
|
data_[H36C28N4O4]
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 [4.7977]
_cell_length_b [6.2954]
_cell_length_c [21.6341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C7NO]
_chemical_formula_sum '[H36 C28 N4 O4]'
_cell_volume [653.4243]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0020 0.4320 0.1955 1.0
H H1 4 0.0240 0.9390 0.8107 1.0
H H2 4 0.0385 0.6177 0.4930 1.0
H H3 4 0.0471 0.4853 0.8004 1.0
H H4 4 0.0527 0.3552 0.0867 1.0
H H5 4 0.0750 0.4028 0.5927 1.0
H H6 4 0.1667 0.6727 0.9775 1.0
H H7 4 0.1858 0.7617 0.1114 1.0
H H8 4 0.1890 0.8030 0.2632 1.0
C C9 4 0.0683 0.7381 0.4064 1.0
C C10 4 0.0769 0.6056 0.8873 1.0
C C11 4 0.1226 0.5967 0.4538 1.0
C C12 4 0.1240 0.2875 0.6219 1.0
C C13 4 0.1316 0.4641 0.8397 1.0
C C14 4 0.1913 0.7089 0.3485 1.0
C C15 4 0.2016 0.5758 0.9447 1.0
N N16 4 0.1520 0.8588 0.3008 1.0
O O17 4 0.1267 0.3716 0.6829 1.0
]
|
[0.275,0.259,0.263,0.24,0.225,0.308,0.39,0.449,0.368,0.515,0.401,0.538,0.347,0.847,0.181,0.549,0.888,0.838,0.454,0.586,1.0,0.77,0.692,0.629,0.522,0.351,0.35,0.341,0.305,0.226,0.224,0.222,0.2,0.192,0.191,0.188,0.187,0.179,0.175,0.172]
|
COD
|
2010589
|
C10H12N4
|
data_[H48C40N16]
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 [8.2200]
_cell_length_b [7.2950]
_cell_length_c [17.8358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5N2]
_chemical_formula_sum '[H48 C40 N16]'
_cell_volume [1028.4442]
_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 0.0363 0.1660 0.4583 1.0
H H1 4 0.0437 0.7350 0.2477 1.0
H H2 4 0.1265 0.6600 0.8235 1.0
H H3 4 0.2218 0.7270 0.5308 1.0
H H4 4 0.2448 0.7380 0.2968 1.0
H H5 4 0.2877 0.5280 0.5547 1.0
H H6 4 0.3151 0.0560 0.4671 1.0
H H7 4 0.3257 0.6920 0.6157 1.0
H H8 4 0.3352 0.0340 0.8612 1.0
H H9 4 0.3689 0.0500 0.2439 1.0
H H10 4 0.4072 0.1330 0.4052 1.0
H H11 4 0.4264 0.2130 0.4914 1.0
C C12 4 0.0481 0.0461 0.1353 1.0
C C13 4 0.0557 0.2309 0.9306 1.0
C C14 4 0.0763 0.6062 0.5934 1.0
C C15 4 0.1045 0.5750 0.3464 1.0
C C16 4 0.1298 0.7359 0.2977 1.0
C C17 4 0.2104 0.2060 0.9153 1.0
C C18 4 0.2315 0.0532 0.8728 1.0
C C19 4 0.2411 0.6381 0.5747 1.0
C C20 4 0.3326 0.1611 0.2135 1.0
C C21 4 0.3514 0.1584 0.4445 1.0
N N22 4 0.1745 0.1539 0.6298 1.0
N N23 4 0.1826 0.1768 0.1610 1.0
N N24 4 0.3169 0.0751 0.6635 1.0
N N25 4 0.4184 0.1876 0.7164 1.0
]
|
[0.281,0.219,0.295,0.23,0.198,0.146,0.228,0.328,0.295,0.358,0.245,0.415,0.144,0.28,0.146,0.362,0.298,0.394,0.328,0.327,1.0,0.501,0.3,0.293,0.256,0.19,0.165,0.143,0.142,0.1,0.1,0.098,0.087,0.08,0.08,0.066,0.065,0.064,0.062,0.061]
|
COD
|
2203452
|
C20H18O2
|
data_[H36C40O4]
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 [17.5650]
_cell_length_b [5.6820]
_cell_length_c [7.8040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10O]
_chemical_formula_sum '[H36 C40 O4]'
_cell_volume [771.9914]
_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 0.0476 0.1940 0.3390 1.0
H H1 4 0.0825 0.6920 0.1160 1.0
H H2 4 0.1543 0.1530 0.7340 1.0
H H3 4 0.1856 0.1870 0.4070 1.0
H H4 4 0.2388 0.7330 0.2010 1.0
H H5 4 0.3187 0.1360 0.4590 1.0
H H6 4 0.3632 0.6570 0.6750 1.0
H H7 4 0.4444 0.2370 0.4300 1.0
H H8 4 0.4687 0.5940 0.2890 1.0
C C9 4 0.0289 0.1783 0.9058 1.0
C C10 4 0.0475 0.6786 0.5669 1.0
C C11 4 0.0767 0.5013 0.4737 1.0
C C12 4 0.1852 0.1499 0.8512 1.0
C C13 4 0.2659 0.0770 0.8347 1.0
C C14 4 0.2810 0.6309 0.2523 1.0
C C15 4 0.3272 0.2176 0.9004 1.0
C C16 4 0.3555 0.6941 0.2351 1.0
C C17 4 0.4016 0.1543 0.8829 1.0
C C18 4 0.4156 0.5513 0.3006 1.0
O O19 4 0.1532 0.5212 0.4546 1.0
]
|
[0.207,0.227,0.146,0.181,0.368,0.533,0.598,0.396,0.396,0.988,0.326,0.449,0.251,0.636,0.326,0.741,0.419,0.285,0.227,0.321,1.0,0.442,0.357,0.286,0.125,0.1,0.092,0.068,0.067,0.064,0.061,0.058,0.057,0.05,0.048,0.046,0.044,0.042,0.042,0.04]
|
COD
|
2218545
|
C22H26Cl2FeN2O2
|
data_[Fe2H52C44N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0590]
_cell_length_b [10.1000]
_cell_length_c [11.5690]
_cell_angle_alpha [97.0930]
_cell_angle_beta [90.8000]
_cell_angle_gamma [105.7550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH26C22N2(ClO)2]
_chemical_formula_sum '[Fe2 H52 C44 N4 Cl4 O4]'
_cell_volume [1121.1607]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.1179 0.9473 0.4073 1.0
H H1 2 0.0010 0.7730 0.7317 1.0
H H2 2 0.0081 0.3198 0.0446 1.0
H H3 2 0.0137 0.1207 0.8410 1.0
H H4 2 0.0683 0.6318 0.1348 1.0
H H5 2 0.1053 0.8234 0.9732 1.0
H H6 2 0.1163 0.2703 0.8520 1.0
H H7 2 0.1309 0.4439 0.2371 1.0
H H8 2 0.1369 0.3927 0.7128 1.0
H H9 2 0.1737 0.7795 0.1531 1.0
H H10 2 0.1740 0.5697 0.9577 1.0
H H11 2 0.1741 0.6498 0.8499 1.0
H H12 2 0.2024 0.0547 0.6650 1.0
H H13 2 0.2195 0.5484 0.5810 1.0
H H14 2 0.2410 0.1169 0.0817 1.0
H H15 2 0.2793 0.7158 0.9564 1.0
H H16 2 0.2930 0.9402 0.8115 1.0
H H17 2 0.3136 0.8814 0.6087 1.0
H H18 2 0.3449 0.1679 0.6687 1.0
H H19 2 0.3910 0.3253 0.0503 1.0
H H20 2 0.4140 0.2570 0.5227 1.0
H H21 2 0.4179 0.8788 0.7851 1.0
H H22 2 0.4334 0.9007 0.1808 1.0
H H23 2 0.4406 0.1588 0.8486 1.0
H H24 2 0.4558 0.9956 0.6165 1.0
H H25 2 0.4822 0.0608 0.9289 1.0
H H26 2 0.4963 0.5874 0.6093 1.0
C C27 2 0.0251 0.2141 0.8225 1.0
C C28 2 0.0296 0.2505 0.4429 1.0
C C29 2 0.0436 0.2901 0.3317 1.0
C C30 2 0.0834 0.7267 0.1190 1.0
C C31 2 0.0836 0.7281 0.9895 1.0
C C32 2 0.0854 0.3227 0.6570 1.0
C C33 2 0.0932 0.3499 0.5383 1.0
C C34 2 0.1218 0.4204 0.3124 1.0
C C35 2 0.1748 0.4835 0.5187 1.0
C C36 2 0.1865 0.5153 0.4071 1.0
C C37 2 0.1872 0.6596 0.9332 1.0
C C38 2 0.2760 0.1362 0.2573 1.0
C C39 2 0.2915 0.0779 0.6302 1.0
C C40 2 0.2922 0.1759 0.1445 1.0
C C41 2 0.3527 0.1940 0.4678 1.0
C C42 2 0.3574 0.2250 0.3498 1.0
C C43 2 0.3656 0.9708 0.6493 1.0
C C44 2 0.3823 0.3004 0.1252 1.0
C C45 2 0.3834 0.9586 0.7787 1.0
C C46 2 0.4501 0.3530 0.3293 1.0
C C47 2 0.4595 0.3874 0.2184 1.0
C C48 2 0.4763 0.0799 0.8501 1.0
N N49 2 0.0140 0.2108 0.6944 1.0
N N50 2 0.2710 0.0862 0.5052 1.0
Cl Cl51 2 0.2882 0.6793 0.3826 1.0
Cl Cl52 2 0.4302 0.4531 0.8063 1.0
O O53 2 0.0389 0.8783 0.5443 1.0
O O54 2 0.1849 0.0192 0.2695 1.0
]
|
[0.267,0.319,0.328,0.588,0.136,0.204,0.086,0.449,0.432,0.349,0.257,0.362,0.521,0.538,0.246,0.458,0.389,0.613,0.595,0.218,1.0,0.831,0.272,0.21,0.189,0.171,0.148,0.148,0.12,0.119,0.112,0.1,0.097,0.092,0.089,0.087,0.084,0.082,0.081,0.08]
|
COD
|
2235393
|
C15H13FN2O
|
data_[H52C60N8O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8516]
_cell_length_b [8.1466]
_cell_length_c [21.1580]
_cell_angle_alpha [86.6680]
_cell_angle_beta [85.8060]
_cell_angle_gamma [79.7720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C15N2OF]
_chemical_formula_sum '[H52 C60 N8 O4 F4]'
_cell_volume [1326.8691]
_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 0.0003 0.4007 0.4105 1.0
H H1 2 0.0394 0.2697 0.8947 1.0
H H2 2 0.0630 0.9433 0.9228 1.0
H H3 2 0.0634 0.1080 0.2319 1.0
H H4 2 0.0863 0.8675 0.2841 1.0
H H5 2 0.1137 0.6202 0.3600 1.0
H H6 2 0.1666 0.7980 0.0129 1.0
H H7 2 0.1688 0.3293 0.2553 1.0
H H8 2 0.1828 0.9837 0.5625 1.0
H H9 2 0.2133 0.2834 0.0955 1.0
H H10 2 0.2219 0.1629 0.0398 1.0
H H11 2 0.2315 0.7221 0.1401 1.0
H H12 2 0.2559 0.0017 0.8406 1.0
H H13 2 0.2566 0.3456 0.0257 1.0
H H14 2 0.2789 0.2338 0.5395 1.0
H H15 2 0.2854 0.6222 0.5996 1.0
H H16 2 0.2925 0.3686 0.9013 1.0
H H17 2 0.2941 0.8600 0.3821 1.0
H H18 2 0.2992 0.5543 0.8788 1.0
H H19 2 0.3368 0.5227 0.2160 1.0
H H20 2 0.3506 0.1987 0.7078 1.0
H H21 2 0.3678 0.4099 0.8327 1.0
H H22 2 0.3855 0.2987 0.4376 1.0
H H23 2 0.4490 0.8430 0.7680 1.0
H H24 2 0.4581 0.7168 0.0215 1.0
H H25 2 0.4926 0.2051 0.3289 1.0
C C26 2 0.0015 0.6487 0.1357 1.0
C C27 2 0.0022 0.3867 0.6435 1.0
C C28 2 0.0332 0.1234 0.7088 1.0
C C29 2 0.0372 0.5877 0.7964 1.0
C C30 2 0.0700 0.5191 0.6136 1.0
C C31 2 0.1042 0.4645 0.8415 1.0
C C32 2 0.1062 0.2645 0.6785 1.0
C C33 2 0.1263 0.4100 0.2248 1.0
C C34 2 0.1418 0.7143 0.7689 1.0
C C35 2 0.1644 0.6444 0.1565 1.0
C C36 2 0.1817 0.9090 0.9261 1.0
C C37 2 0.2250 0.0105 0.5217 1.0
C C38 2 0.2274 0.5256 0.2014 1.0
C C39 2 0.2317 0.9039 0.4741 1.0
C C40 2 0.2395 0.5331 0.6192 1.0
C C41 2 0.2436 0.8232 0.9797 1.0
C C42 2 0.2710 0.2514 0.0554 1.0
C C43 2 0.2784 0.2786 0.6842 1.0
C C44 2 0.2820 0.4478 0.8658 1.0
C C45 2 0.2823 0.1588 0.5077 1.0
C C46 2 0.2917 0.9366 0.4132 1.0
C C47 2 0.2974 0.9439 0.8771 1.0
C C48 2 0.3391 0.4123 0.6545 1.0
C C49 2 0.3458 0.1984 0.4465 1.0
C C50 2 0.3493 0.0876 0.3989 1.0
C C51 2 0.4072 0.0683 0.1744 1.0
C C52 2 0.4188 0.1272 0.3347 1.0
C C53 2 0.4188 0.7743 0.9847 1.0
C C54 2 0.4604 0.1922 0.0636 1.0
C C55 2 0.4749 0.8939 0.8814 1.0
N N56 2 0.0479 0.8661 0.7541 1.0
N N57 2 0.1320 0.9887 0.7253 1.0
N N58 2 0.3802 0.0575 0.2869 1.0
N N59 2 0.4652 0.0988 0.2303 1.0
O O60 2 0.2717 0.0159 0.1702 1.0
O O61 2 0.2999 0.6823 0.7592 1.0
F F62 2 0.1795 0.7551 0.4881 1.0
F F63 2 0.4929 0.5734 0.3394 1.0
]
|
[0.26,0.24,0.306,0.306,0.304,0.236,0.302,0.267,0.249,0.197,0.26,0.347,0.334,0.424,0.219,0.278,0.22,0.257,0.329,0.284,1.0,0.597,0.515,0.49,0.453,0.407,0.403,0.401,0.342,0.331,0.331,0.328,0.323,0.305,0.251,0.249,0.249,0.225,0.201,0.2]
|
COD
|
2017949
|
C9H19NO
|
data_[H152C72N8O8]
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 [22.8390]
_cell_length_b [5.0394]
_cell_length_c [18.8020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H19C9NO]
_chemical_formula_sum '[H152 C72 N8 O8]'
_cell_volume [2017.2333]
_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 0.0081 0.2357 0.4632 1.0
H H1 8 0.0086 0.2163 0.3395 1.0
H H2 8 0.0384 0.0516 0.8834 1.0
H H3 8 0.0541 0.4588 0.4528 1.0
H H4 8 0.0602 0.2718 0.6009 1.0
H H5 8 0.0671 0.4340 0.7183 1.0
H H6 8 0.0737 0.1446 0.7555 1.0
H H7 8 0.0832 0.1758 0.3719 1.0
H H8 8 0.0959 0.0400 0.0276 1.0
H H9 8 0.1028 0.3966 0.8082 1.0
H H10 8 0.1153 0.4667 0.6008 1.0
H H11 8 0.1326 0.0417 0.1721 1.0
H H12 8 0.1739 0.4563 0.7448 1.0
H H13 8 0.1834 0.1651 0.0150 1.0
H H14 8 0.1858 0.0528 0.3148 1.0
H H15 8 0.1896 0.1288 0.6661 1.0
H H16 8 0.2086 0.2201 0.8599 1.0
H H17 8 0.2335 0.0151 0.5051 1.0
H H18 8 0.2424 0.1100 0.8047 1.0
C C19 8 0.0443 0.1404 0.3811 1.0
C C20 8 0.0483 0.2650 0.4558 1.0
C C21 8 0.0944 0.3165 0.7580 1.0
C C22 8 0.1018 0.1559 0.5252 1.0
C C23 8 0.1031 0.2779 0.5996 1.0
C C24 8 0.1478 0.1415 0.6706 1.0
C C25 8 0.1557 0.2766 0.7458 1.0
C C26 8 0.1640 0.2054 0.5147 1.0
C C27 8 0.2022 0.1250 0.8122 1.0
N N28 8 0.1973 0.0049 0.0112 1.0
O O29 8 0.1817 0.4339 0.5097 1.0
]
|
[0.805,0.673,0.93,0.414,0.489,0.393,0.843,0.461,0.342,0.694,0.969,0.666,0.597,0.48,0.411,0.43,0.178,0.649,0.888,0.761,1.0,0.863,0.715,0.675,0.663,0.649,0.577,0.559,0.511,0.511,0.445,0.394,0.389,0.382,0.364,0.351,0.331,0.33,0.32,0.306]
|
COD
|
2217567
|
C18H15Cl2N3O2Se
|
data_[H30C36Se2N6Cl4O4]
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
Se 2.5500 1.1500 1.0133
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 [7.8352]
_cell_length_b [10.9208]
_cell_length_c [11.5507]
_cell_angle_alpha [75.3810]
_cell_angle_beta [89.0440]
_cell_angle_gamma [83.3310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C18SeN3(ClO)2]
_chemical_formula_sum '[H30 C36 Se2 N6 Cl4 O4]'
_cell_volume [949.8042]
_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 0.1132 0.4058 0.0429 1.0
H H1 2 0.1326 0.0309 0.0539 1.0
H H2 2 0.1612 0.4526 0.8363 1.0
H H3 2 0.1771 0.0771 0.8469 1.0
H H4 2 0.1895 0.6045 0.4448 1.0
H H5 2 0.2299 0.3941 0.4284 1.0
H H6 2 0.3278 0.9480 0.7039 1.0
H H7 2 0.3294 0.8306 0.5425 1.0
H H8 2 0.3586 0.7244 0.1059 1.0
H H9 2 0.3664 0.3057 0.1563 1.0
H H10 2 0.4016 0.5133 0.0914 1.0
H H11 2 0.4588 0.8959 0.8149 1.0
H H12 2 0.4625 0.7057 0.5513 1.0
H H13 2 0.4704 0.1569 0.4795 1.0
H H14 2 0.4719 0.0377 0.3142 1.0
C C15 2 0.1068 0.1815 0.2005 1.0
C C16 2 0.1239 0.2135 0.0692 1.0
C C17 2 0.1290 0.3389 0.0035 1.0
Se Se18 2 0.1357 0.1477 0.4331 1.0
C C19 2 0.1401 0.1163 0.0100 1.0
C C20 2 0.1570 0.3671 0.8809 1.0
C C21 2 0.1669 0.1432 0.8874 1.0
C C22 2 0.1785 0.2682 0.8253 1.0
C C23 2 0.2051 0.2195 0.2799 1.0
C C24 2 0.2324 0.5857 0.3730 1.0
C C25 2 0.2574 0.4609 0.3630 1.0
C C26 2 0.2711 0.6821 0.2766 1.0
C C27 2 0.3220 0.4318 0.2587 1.0
C C28 2 0.3334 0.6571 0.1715 1.0
C C29 2 0.3541 0.2963 0.2443 1.0
C C30 2 0.3586 0.5315 0.1634 1.0
C C31 2 0.4443 0.9077 0.7285 1.0
C C32 2 0.4462 0.7906 0.5666 1.0
C C33 2 0.4727 0.7785 0.6988 1.0
N N34 2 0.0135 0.8984 0.7493 1.0
N N35 2 0.0232 0.9285 0.6357 1.0
N N36 2 0.3347 0.6990 0.7670 1.0
Cl Cl37 2 0.2248 0.3016 0.6738 1.0
Cl Cl38 2 0.2340 0.8387 0.2870 1.0
O O39 2 0.2393 0.6537 0.7107 1.0
O O40 2 0.3288 0.6847 0.8755 1.0
]
|
[0.281,0.268,0.355,0.333,0.499,0.188,0.312,0.327,0.254,0.517,0.332,0.166,0.218,0.465,0.483,0.335,0.316,0.558,0.521,0.223,1.0,0.425,0.418,0.38,0.364,0.357,0.335,0.323,0.314,0.312,0.308,0.3,0.287,0.274,0.258,0.245,0.241,0.235,0.229,0.225]
|
COD
|
2202663
|
C10H13CuNO7S
|
data_[Cu4H52C40S4N4O28]
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 [8.5890]
_cell_length_b [17.5850]
_cell_length_c [9.4790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH13C10SNO7]
_chemical_formula_sum '[Cu4 H52 C40 S4 N4 O28]'
_cell_volume [1290.1669]
_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 0.3192 0.7055 0.7297 1.0
H H1 4 0.0160 0.1875 0.5720 1.0
H H2 4 0.1477 0.5469 0.5560 1.0
H H3 4 0.1570 0.7100 0.3370 1.0
H H4 4 0.1680 0.5400 0.2330 1.0
H H5 4 0.1978 0.0300 0.1491 1.0
H H6 4 0.2142 0.1191 0.4906 1.0
H H7 4 0.2214 0.1532 0.9726 1.0
H H8 4 0.2330 0.6659 0.2780 1.0
H H9 4 0.2350 0.5630 0.1450 1.0
H H10 4 0.4038 0.0876 0.8944 1.0
H H11 4 0.4271 0.1119 0.4092 1.0
H H12 4 0.4471 0.5078 0.6522 1.0
H H13 4 0.4671 0.5316 0.8186 1.0
C C14 4 0.0592 0.2371 0.5443 1.0
C C15 4 0.1947 0.2348 0.4908 1.0
C C16 4 0.2155 0.5246 0.6582 1.0
C C17 4 0.2590 0.1636 0.4698 1.0
C C18 4 0.2622 0.2002 0.9583 1.0
C C19 4 0.3852 0.1593 0.4196 1.0
C C20 4 0.3896 0.2026 0.9049 1.0
C C21 4 0.4031 0.5415 0.7074 1.0
C C22 4 0.4524 0.1313 0.8751 1.0
C C23 4 0.4535 0.2255 0.3831 1.0
S S24 4 0.1427 0.5605 0.7923 1.0
N N25 4 0.4322 0.6212 0.6750 1.0
O O26 4 0.0095 0.7055 0.4402 1.0
O O27 4 0.0411 0.0462 0.7727 1.0
O O28 4 0.1776 0.6431 0.7993 1.0
O O29 4 0.2208 0.7104 0.2950 1.0
O O30 4 0.2423 0.5247 0.9404 1.0
O O31 4 0.2491 0.5648 0.2361 1.0
O O32 4 0.4295 0.7183 0.1673 1.0
]
|
[0.234,0.112,0.342,0.562,0.68,0.238,0.231,0.47,0.429,0.465,0.518,0.494,0.255,0.205,0.611,0.432,0.489,0.224,0.67,0.708,1.0,0.238,0.228,0.227,0.174,0.17,0.156,0.138,0.12,0.117,0.109,0.106,0.103,0.102,0.102,0.097,0.096,0.095,0.094,0.09]
|
COD
|
2225213
|
C15H11ClN2O
|
data_[H44C60N8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2593]
_cell_length_b [12.1848]
_cell_length_c [9.5498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C15N2ClO]
_chemical_formula_sum '[H44 C60 N8 Cl4 O4]'
_cell_volume [1276.3067]
_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 0.0054 0.5122 0.3763 1.0
H H1 4 0.0394 0.6696 0.5931 1.0
H H2 4 0.0660 0.0967 0.3431 1.0
H H3 4 0.0940 0.1593 0.5953 1.0
H H4 4 0.1528 0.7313 0.2832 1.0
H H5 4 0.2213 0.6865 0.0048 1.0
H H6 4 0.2223 0.1811 0.5593 1.0
H H7 4 0.2791 0.1270 0.0697 1.0
H H8 4 0.3740 0.0607 0.2940 1.0
H H9 4 0.3772 0.6449 0.3877 1.0
H H10 4 0.4683 0.7117 0.6134 1.0
C C11 4 0.0407 0.5274 0.7002 1.0
C C12 4 0.0671 0.6361 0.6819 1.0
C C13 4 0.0827 0.0229 0.3320 1.0
C C14 4 0.1349 0.6954 0.7958 1.0
C C15 4 0.1499 0.5361 0.9480 1.0
C C16 4 0.1761 0.6461 0.9285 1.0
C C17 4 0.1788 0.1369 0.6158 1.0
C C18 4 0.1909 0.0176 0.5876 1.0
C C19 4 0.2361 0.1452 0.7737 1.0
C C20 4 0.3185 0.0594 0.0780 1.0
C C21 4 0.3209 0.5015 0.4557 1.0
C C22 4 0.3746 0.0196 0.2122 1.0
C C23 4 0.3766 0.6032 0.4691 1.0
C C24 4 0.4308 0.5806 0.7240 1.0
C C25 4 0.4313 0.6430 0.6039 1.0
N N26 4 0.2402 0.5363 0.2023 1.0
N N27 4 0.2664 0.0386 0.8168 1.0
Cl Cl28 4 0.4959 0.1313 0.6084 1.0
O O29 4 0.2538 0.2266 0.8486 1.0
]
|
[0.322,0.197,0.34,0.179,0.476,0.352,0.353,0.685,0.465,0.427,0.461,0.67,0.32,0.402,0.338,0.146,0.461,0.545,0.347,0.505,1.0,0.297,0.261,0.206,0.168,0.137,0.132,0.121,0.108,0.104,0.096,0.085,0.077,0.074,0.072,0.067,0.066,0.065,0.061,0.058]
|
COD
|
2022912
|
C10H24AuCl5N2
|
data_[H192Au8C80N16Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
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 [Iba2]
_cell_length_a [9.7612]
_cell_length_b [19.4014]
_cell_length_c [19.1922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [H24AuC10N2Cl5]
_chemical_formula_sum '[H192 Au8 C80 N16 Cl40]'
_cell_volume [3634.6370]
_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 0.0247 0.4045 0.8010 1.0
H H1 8 0.0286 0.1815 0.6354 1.0
H H2 8 0.0337 0.1288 0.3931 1.0
H H3 8 0.0501 0.4359 0.1659 1.0
H H4 8 0.0715 0.0772 0.5846 1.0
H H5 8 0.0831 0.0716 0.6607 1.0
H H6 8 0.0892 0.3272 0.2228 1.0
H H7 8 0.0966 0.3208 0.1396 1.0
H H8 8 0.1220 0.4345 0.9078 1.0
H H9 8 0.1236 0.1546 0.2796 1.0
H H10 8 0.1269 0.6927 0.3493 1.0
H H11 8 0.1356 0.0368 0.3381 1.0
H H12 8 0.1419 0.2205 0.3292 1.0
H H13 8 0.1438 0.4979 0.8554 1.0
H H14 8 0.1505 0.3049 0.7667 1.0
H H15 8 0.1556 0.0297 0.4137 1.0
H H16 8 0.1573 0.8147 0.0836 1.0
H H17 8 0.1623 0.4240 0.7605 1.0
H H18 8 0.1712 0.1715 0.7310 1.0
H H19 8 0.1769 0.4393 0.2190 1.0
H H20 8 0.1786 0.1469 0.4278 1.0
H H21 8 0.1994 0.4248 0.0696 1.0
H H22 8 0.2158 0.7617 0.1876 1.0
H H23 8 0.2470 0.4911 0.1131 1.0
Au Au24 8 0.2481 0.3498 0.5000 1.0
C C25 8 0.1233 0.8351 0.1276 1.0
C C26 8 0.1260 0.4040 0.8042 1.0
C C27 8 0.1341 0.1276 0.3857 1.0
C C28 8 0.1422 0.3408 0.1810 1.0
C C29 8 0.1440 0.4187 0.1748 1.0
C C30 8 0.1698 0.4494 0.8650 1.0
C C31 8 0.1715 0.1723 0.3214 1.0
C C32 8 0.1740 0.3301 0.8099 1.0
C C33 8 0.2123 0.8127 0.1866 1.0
C C34 8 0.2397 0.4402 0.1143 1.0
N N35 8 0.1232 0.0896 0.6220 1.0
N N36 8 0.1793 0.0550 0.3757 1.0
Cl Cl37 8 0.0852 0.4330 0.4996 1.0
Cl Cl38 8 0.0957 0.7619 0.4978 1.0
Cl Cl39 8 0.2478 0.3541 0.3811 1.0
Cl Cl40 8 0.2498 0.8521 0.6187 1.0
Cl Cl41 4 0.0000 0.0000 0.0003 1.0
Cl Cl42 4 0.0000 0.0000 0.2503 1.0
]
|
[0.597,0.597,0.44,0.44,0.144,0.435,0.355,0.249,0.764,0.764,0.676,0.46,0.249,0.289,0.355,0.635,0.488,0.386,0.635,0.798,1.0,0.992,0.714,0.709,0.7,0.618,0.618,0.615,0.579,0.577,0.421,0.408,0.404,0.401,0.397,0.396,0.395,0.392,0.389,0.386]
|
COD
|
2214570
|
C17H14O3S
|
data_[H56C68S4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8570]
_cell_length_b [11.2740]
_cell_length_c [11.9780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C17SO3]
_chemical_formula_sum '[H56 C68 S4 O12]'
_cell_volume [1465.9942]
_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 0.0398 0.6664 0.2740 1.0
H H1 4 0.0990 0.5260 0.9540 1.0
H H2 4 0.1107 0.5460 0.3021 1.0
H H3 4 0.1906 0.7370 0.0313 1.0
H H4 4 0.2803 0.2338 0.7338 1.0
H H5 4 0.3052 0.5732 0.7751 1.0
H H6 4 0.3084 0.1220 0.6559 1.0
H H7 4 0.3297 0.0469 0.4326 1.0
H H8 4 0.3308 0.1141 0.9150 1.0
H H9 4 0.3402 0.7450 0.3933 1.0
H H10 4 0.3571 0.2492 0.1218 1.0
H H11 4 0.3616 0.6863 0.1987 1.0
H H12 4 0.4487 0.5697 0.6337 1.0
H H13 4 0.4993 0.1726 0.4451 1.0
C C14 4 0.0165 0.5399 0.1531 1.0
C C15 4 0.0320 0.5789 0.2731 1.0
C C16 4 0.0665 0.0454 0.1483 1.0
C C17 4 0.1424 0.1114 0.0843 1.0
C C18 4 0.1722 0.5836 0.5494 1.0
C C19 4 0.2125 0.0279 0.0198 1.0
C C20 4 0.2181 0.6875 0.5067 1.0
C C21 4 0.2897 0.2070 0.6565 1.0
C C22 4 0.3023 0.0382 0.9376 1.0
C C23 4 0.3068 0.6753 0.4257 1.0
C C24 4 0.3495 0.5651 0.3894 1.0
C C25 4 0.3742 0.5216 0.7809 1.0
C C26 4 0.3880 0.0496 0.3741 1.0
C C27 4 0.4281 0.6317 0.2039 1.0
C C28 4 0.4407 0.5580 0.2981 1.0
C C29 4 0.4589 0.5188 0.6964 1.0
C C30 4 0.4880 0.1246 0.3806 1.0
S S31 4 0.1485 0.2336 0.5795 1.0
O O32 4 0.0811 0.5739 0.6300 1.0
O O33 4 0.0877 0.5047 0.8757 1.0
O O34 4 0.1048 0.5538 0.0900 1.0
]
|
[0.247,0.382,0.175,0.582,0.504,0.187,0.641,0.331,0.322,0.322,0.252,0.311,0.219,0.509,0.291,0.382,0.267,0.345,0.352,0.366,1.0,0.33,0.267,0.212,0.201,0.187,0.169,0.158,0.155,0.148,0.145,0.139,0.124,0.123,0.101,0.095,0.092,0.079,0.078,0.074]
|
COD
|
2014480
|
C23H28CoN2O4
|
data_[Co2H56C46N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.5805]
_cell_length_b [8.9808]
_cell_length_c [21.9550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CoH28C23(NO2)2]
_chemical_formula_sum '[Co2 H56 C46 N4 O8]'
_cell_volume [1096.1795]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.5000 0.0000 1.0
H H1 4 0.0800 0.2940 0.3269 1.0
H H2 4 0.1390 0.0640 0.2445 1.0
H H3 4 0.1420 0.1330 0.5544 1.0
H H4 4 0.1910 0.2520 0.0073 1.0
H H5 4 0.2280 0.0130 0.6481 1.0
H H6 4 0.2350 0.4240 0.2229 1.0
H H7 4 0.2420 0.4120 0.7000 1.0
H H8 4 0.3490 0.1970 0.7844 1.0
H H9 4 0.3660 0.1260 0.3645 1.0
H H10 4 0.3680 0.3310 0.9835 1.0
H H11 4 0.4290 0.1080 0.4376 1.0
H H12 4 0.4310 0.4770 0.1847 1.0
H H13 4 0.4340 0.2210 0.1004 1.0
H H14 4 0.4460 0.3130 0.8799 1.0
C C15 4 0.0359 0.1423 0.5874 1.0
C C16 4 0.0500 0.0900 0.8085 1.0
C C17 4 0.0631 0.3401 0.3659 1.0
C C18 4 0.0914 0.0725 0.6431 1.0
C C19 4 0.1228 0.4435 0.1317 1.0
C C20 4 0.1677 0.2316 0.9212 1.0
C C21 4 0.2272 0.2965 0.4141 1.0
C C22 4 0.2490 0.1831 0.8176 1.0
C C23 4 0.2690 0.4847 0.1903 1.0
C C24 4 0.3085 0.2526 0.8730 1.0
C C25 4 0.4097 0.1786 0.4017 1.0
C C26 2 0.0000 0.0020 0.7500 1.0
N N27 4 0.2241 0.3064 0.9778 1.0
O O28 4 0.1826 0.4934 0.5841 1.0
O O29 4 0.2376 0.3479 0.4682 1.0
]
|
[0.293,0.497,0.221,0.385,0.436,0.283,0.302,0.414,0.426,0.449,0.575,0.206,0.224,0.517,0.603,0.564,0.421,0.458,0.522,0.64,1.0,0.722,0.637,0.452,0.452,0.342,0.341,0.337,0.318,0.318,0.315,0.296,0.292,0.288,0.283,0.269,0.263,0.262,0.255,0.247]
|
COD
|
2015007
|
C23H21O2P
|
data_[P4H84C92O8]
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 [P2_1/c]
_cell_length_a [14.9365]
_cell_length_b [9.6588]
_cell_length_c [13.7975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH21C23O2]
_chemical_formula_sum '[P4 H84 C92 O8]'
_cell_volume [1894.1186]
_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
[
P P0 4 0.2430 0.6548 0.4002 1.0
H H1 4 0.0568 0.7149 0.8615 1.0
H H2 4 0.0581 0.5936 0.0541 1.0
H H3 4 0.0673 0.0218 0.1138 1.0
H H4 4 0.0717 0.2129 0.4353 1.0
H H5 4 0.0740 0.1921 0.7826 1.0
H H6 4 0.0865 0.6018 0.4780 1.0
H H7 4 0.1862 0.5534 0.8532 1.0
H H8 4 0.1886 0.5705 0.1956 1.0
H H9 4 0.1897 0.1518 0.2162 1.0
H H10 4 0.2440 0.1548 0.4296 1.0
H H11 4 0.3346 0.1453 0.1898 1.0
H H12 4 0.3359 0.6620 0.7895 1.0
H H13 4 0.3552 0.0222 0.0556 1.0
H H14 4 0.3649 0.1578 0.5810 1.0
H H15 4 0.3680 0.7444 0.5849 1.0
H H16 4 0.3986 0.2461 0.8618 1.0
H H17 4 0.4199 0.6262 0.8867 1.0
H H18 4 0.4267 0.5473 0.1591 1.0
H H19 4 0.4378 0.1309 0.8058 1.0
H H20 4 0.4386 0.6543 0.7827 1.0
H H21 4 0.4647 0.1303 0.9250 1.0
C C22 4 0.0197 0.2032 0.3777 1.0
C C23 4 0.0210 0.2397 0.7865 1.0
C C24 4 0.0573 0.7464 0.3000 1.0
C C25 4 0.0580 0.6322 0.1159 1.0
C C26 4 0.1249 0.0233 0.1012 1.0
C C27 4 0.1360 0.6179 0.2007 1.0
C C28 4 0.1363 0.6740 0.2935 1.0
C C29 4 0.1365 0.5511 0.5198 1.0
C C30 4 0.1983 0.0992 0.1633 1.0
C C31 4 0.2221 0.5500 0.5005 1.0
C C32 4 0.2349 0.5528 0.9144 1.0
C C33 4 0.2694 0.0720 0.4603 1.0
C C34 4 0.2728 0.6772 0.9596 1.0
C C35 4 0.2843 0.0968 0.1465 1.0
C C36 4 0.2966 0.0231 0.0661 1.0
C C37 4 0.3312 0.0614 0.8563 1.0
C C38 4 0.3390 0.5871 0.3682 1.0
C C39 4 0.3413 0.0737 0.5510 1.0
C C40 4 0.3437 0.6732 0.0526 1.0
C C41 4 0.3784 0.5486 0.0975 1.0
C C42 4 0.4010 0.6797 0.8251 1.0
C C43 4 0.4143 0.6682 0.3510 1.0
C C44 4 0.4158 0.1502 0.8628 1.0
O O45 4 0.2536 0.1180 0.8432 1.0
O O46 4 0.4890 0.6164 0.3495 1.0
]
|
[0.247,0.542,0.278,0.419,0.204,0.318,0.172,0.356,0.254,0.276,0.33,0.302,0.183,0.255,0.419,0.234,0.297,0.542,0.368,0.126,1.0,0.955,0.854,0.702,0.615,0.564,0.485,0.471,0.458,0.405,0.38,0.38,0.369,0.366,0.362,0.348,0.347,0.301,0.3,0.298]
|
COD
|
2222757
|
C6H8Br2MnNO4
|
data_[Mn4H32C24Br8N4O16]
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
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 [10.2900]
_cell_length_b [13.8140]
_cell_length_c [7.9780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH8C6Br2NO4]
_chemical_formula_sum '[Mn4 H32 C24 Br8 N4 O16]'
_cell_volume [1066.9306]
_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
[
Mn Mn0 4 0.1155 0.1221 0.3085 1.0
H H1 4 0.0745 0.0079 0.7466 1.0
H H2 4 0.0868 0.5659 0.7907 1.0
H H3 4 0.1898 0.1926 0.7510 1.0
H H4 4 0.1943 0.2143 0.9586 1.0
H H5 4 0.2310 0.6083 0.4633 1.0
H H6 4 0.4389 0.5946 0.9536 1.0
H H7 4 0.4462 0.6153 0.4250 1.0
H H8 4 0.4469 0.2348 0.5714 1.0
C C9 4 0.0723 0.7453 0.0176 1.0
C C10 4 0.2114 0.7472 0.9877 1.0
C C11 4 0.2742 0.6683 0.4639 1.0
C C12 4 0.3990 0.6552 0.9592 1.0
C C13 4 0.4024 0.6726 0.4407 1.0
C C14 4 0.4655 0.7380 0.9410 1.0
Br Br15 4 0.2717 0.0617 0.6367 1.0
Br Br16 4 0.2965 0.0603 0.1704 1.0
N N17 4 0.2737 0.6601 0.9858 1.0
O O18 4 0.0017 0.5140 0.7414 1.0
O O19 4 0.0026 0.6781 0.4706 1.0
O O20 4 0.0462 0.6716 0.0836 1.0
O O21 4 0.1968 0.2327 0.8608 1.0
]
|
[0.375,0.392,0.585,0.239,0.851,0.313,0.559,0.361,0.787,0.408,0.425,0.263,0.704,0.249,0.544,0.542,0.497,0.194,0.339,0.509,1.0,0.937,0.6,0.585,0.504,0.461,0.461,0.437,0.417,0.413,0.382,0.379,0.373,0.373,0.362,0.347,0.307,0.306,0.298,0.296]
|
COD
|
2228544
|
C16H17N3O5
|
data_[H68C64N12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6482]
_cell_length_b [17.7300]
_cell_length_c [14.8739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C16N3O5]
_chemical_formula_sum '[H68 C64 N12 O20]'
_cell_volume [1631.9494]
_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 0.0125 0.5972 0.0402 1.0
H H1 4 0.0944 0.2160 0.6866 1.0
H H2 4 0.1512 0.2096 0.4535 1.0
H H3 4 0.1739 0.0459 0.7412 1.0
H H4 4 0.2438 0.0350 0.1338 1.0
H H5 4 0.2440 0.5870 0.6160 1.0
H H6 4 0.2620 0.1699 0.1786 1.0
H H7 4 0.2944 0.0823 0.3411 1.0
H H8 4 0.3163 0.5682 0.4199 1.0
H H9 4 0.3407 0.0093 0.4049 1.0
H H10 4 0.3445 0.0885 0.4523 1.0
H H11 4 0.3564 0.5089 0.2383 1.0
H H12 4 0.3649 0.0767 0.7137 1.0
H H13 4 0.3661 0.0767 0.8763 1.0
H H14 4 0.4135 0.2002 0.3686 1.0
H H15 4 0.4188 0.6877 0.6403 1.0
H H16 4 0.4804 0.6817 0.4124 1.0
C C17 4 0.0017 0.2080 0.4351 1.0
C C18 4 0.0070 0.1569 0.9029 1.0
C C19 4 0.0085 0.6068 0.3707 1.0
C C20 4 0.0136 0.2403 0.1657 1.0
C C21 4 0.0950 0.6407 0.0605 1.0
C C22 4 0.0986 0.0354 0.1262 1.0
C C23 4 0.1127 0.1719 0.1607 1.0
C C24 4 0.1154 0.7263 0.5959 1.0
C C25 4 0.2046 0.7407 0.3609 1.0
C C26 4 0.2326 0.6112 0.3982 1.0
C C27 4 0.3151 0.6381 0.0864 1.0
C C28 4 0.3254 0.0414 0.7533 1.0
C C29 4 0.3309 0.6786 0.3936 1.0
C C30 4 0.3358 0.7311 0.6201 1.0
C C31 4 0.3770 0.0616 0.4033 1.0
C C32 4 0.4376 0.7019 0.1153 1.0
N N33 4 0.0061 0.0260 0.8868 1.0
N N34 4 0.1049 0.5908 0.6112 1.0
N N35 4 0.3112 0.6865 0.8576 1.0
O O36 4 0.1979 0.1587 0.9136 1.0
O O37 4 0.2005 0.6302 0.8335 1.0
O O38 4 0.3983 0.5683 0.0795 1.0
O O39 4 0.4451 0.0568 0.8518 1.0
O O40 4 0.4934 0.1868 0.6217 1.0
]
|
[0.222,0.239,0.281,0.234,0.294,0.168,0.406,0.457,0.194,0.597,0.17,0.306,0.142,0.523,0.181,0.299,0.277,0.241,0.623,0.377,1.0,0.289,0.224,0.203,0.157,0.134,0.113,0.111,0.106,0.093,0.065,0.064,0.062,0.061,0.055,0.053,0.052,0.048,0.048,0.047]
|
COD
|
2011197
|
C10H22N4NiO4S2
|
data_[Ni2H44C20S4N8O8]
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 [P2_1/c]
_cell_length_a [6.8157]
_cell_length_b [8.3508]
_cell_length_c [15.1001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH22C10S2(NO)4]
_chemical_formula_sum '[Ni2 H44 C20 S4 N8 O8]'
_cell_volume [825.0596]
_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 0.0483 0.6640 0.4434 1.0
H H2 4 0.0924 0.7219 0.0322 1.0
H H3 4 0.2262 0.6130 0.9124 1.0
H H4 4 0.2660 0.6950 0.7330 1.0
H H5 4 0.3050 0.6060 0.5990 1.0
H H6 4 0.3241 0.1693 0.5634 1.0
H H7 4 0.3280 0.6610 0.3640 1.0
H H8 4 0.3367 0.1917 0.1374 1.0
H H9 4 0.3672 0.0577 0.7106 1.0
H H10 4 0.4000 0.6334 0.0085 1.0
H H11 4 0.4395 0.5142 0.8257 1.0
C C12 4 0.1573 0.7089 0.4952 1.0
C C13 4 0.1874 0.2218 0.8501 1.0
C C14 4 0.3036 0.6922 0.9576 1.0
C C15 4 0.4168 0.2239 0.6172 1.0
C C16 4 0.4872 0.1030 0.6947 1.0
S S17 4 0.0456 0.1514 0.2755 1.0
N N18 4 0.2900 0.1353 0.9035 1.0
N N19 4 0.4177 0.6987 0.4127 1.0
O O20 4 0.2660 0.5809 0.5518 1.0
O O21 4 0.3802 0.6788 0.7258 1.0
]
|
[0.347,0.53,0.172,0.463,0.273,0.259,0.236,0.424,0.279,0.15,0.464,0.597,0.318,0.501,0.735,0.882,0.502,0.431,0.617,0.649,1.0,0.917,0.733,0.719,0.597,0.539,0.538,0.504,0.488,0.464,0.449,0.449,0.411,0.401,0.379,0.376,0.371,0.336,0.322,0.319]
|
COD
|
2216553
|
C11H7ClN2O5S
|
data_[H28C44S4N8Cl4O20]
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 [9.7380]
_cell_length_b [10.7170]
_cell_length_c [13.1970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C11SN2ClO5]
_chemical_formula_sum '[H28 C44 S4 N8 Cl4 O20]'
_cell_volume [1300.8956]
_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 0.0572 0.6223 0.2337 1.0
H H1 4 0.0619 0.6637 0.0468 1.0
H H2 4 0.1109 0.7304 0.3175 1.0
H H3 4 0.2147 0.1344 0.5096 1.0
H H4 4 0.2938 0.5261 0.9239 1.0
H H5 4 0.4142 0.5262 0.2937 1.0
H H6 4 0.4967 0.6860 0.2086 1.0
C C7 4 0.0458 0.7103 0.2462 1.0
C C8 4 0.0881 0.7152 0.6659 1.0
C C9 4 0.0921 0.7439 0.0710 1.0
C C10 4 0.1240 0.1654 0.7063 1.0
C C11 4 0.1761 0.5716 0.5624 1.0
C C12 4 0.2704 0.0693 0.5490 1.0
C C13 4 0.3069 0.0665 0.6585 1.0
C C14 4 0.3176 0.5258 0.9981 1.0
C C15 4 0.3905 0.5269 0.2194 1.0
C C16 4 0.4004 0.6203 0.0590 1.0
C C17 4 0.4390 0.6221 0.1690 1.0
S S18 4 0.1510 0.5641 0.6845 1.0
N N19 4 0.1425 0.6750 0.5107 1.0
N N20 4 0.4482 0.7216 0.0046 1.0
Cl Cl21 4 0.2496 0.0519 0.0161 1.0
O O22 4 0.0348 0.0899 0.6624 1.0
O O23 4 0.1038 0.2334 0.2583 1.0
O O24 4 0.2637 0.1653 0.7114 1.0
O O25 4 0.4109 0.7199 0.9069 1.0
O O26 4 0.4791 0.1957 0.9410 1.0
]
|
[0.218,0.283,0.274,0.318,0.307,0.269,0.244,0.337,0.288,0.458,0.355,0.497,0.32,0.323,0.371,0.2,0.41,0.373,0.388,0.239,1.0,0.307,0.297,0.28,0.268,0.248,0.229,0.222,0.22,0.218,0.191,0.176,0.172,0.167,0.165,0.142,0.121,0.116,0.109,0.106]
|
COD
|
2108594
|
C30H40O20
|
data_[H40C30O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5073]
_cell_length_b [8.0208]
_cell_length_c [14.7230]
_cell_angle_alpha [77.1330]
_cell_angle_beta [79.4940]
_cell_angle_gamma [84.4080]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C3O2]
_chemical_formula_sum '[H40 C30 O20]'
_cell_volume [848.2933]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0526 0.1116 0.3391 1.0
H H1 2 0.0566 0.0759 0.8982 1.0
H H2 2 0.0789 0.3740 0.8770 1.0
H H3 2 0.0996 0.1710 0.7918 1.0
H H4 2 0.1117 0.8508 0.4517 1.0
H H5 2 0.1562 0.4760 0.0050 1.0
H H6 2 0.1995 0.8143 0.8705 1.0
H H7 2 0.2170 0.2661 0.1419 1.0
H H8 2 0.2181 0.3960 0.6184 1.0
H H9 2 0.2387 0.8924 0.7614 1.0
H H10 2 0.2865 0.3462 0.8380 1.0
H H11 2 0.2960 0.9990 0.0320 1.0
H H12 2 0.3006 0.4440 0.1289 1.0
H H13 2 0.3219 0.7869 0.1641 1.0
H H14 2 0.3619 0.4489 0.9626 1.0
H H15 2 0.3766 0.4687 0.3372 1.0
H H16 2 0.3840 0.8510 0.0055 1.0
H H17 2 0.4196 0.0389 0.5725 1.0
H H18 2 0.4491 0.1559 0.2339 1.0
H H19 2 0.4504 0.6726 0.7925 1.0
C C20 2 0.0613 0.6981 0.6338 1.0
C C21 2 0.1468 0.1392 0.8508 1.0
C C22 2 0.1513 0.6337 0.5483 1.0
C C23 2 0.1614 0.7388 0.4585 1.0
C C24 2 0.1832 0.2927 0.8802 1.0
C C25 2 0.2251 0.4666 0.5586 1.0
C C26 2 0.2452 0.6776 0.3792 1.0
C C27 2 0.2507 0.7930 0.2837 1.0
C C28 2 0.2601 0.3940 0.0054 1.0
C C29 2 0.2860 0.8759 0.8200 1.0
C C30 2 0.3047 0.3435 0.1019 1.0
C C31 2 0.3096 0.4047 0.4794 1.0
C C32 2 0.3197 0.5103 0.3900 1.0
C C33 2 0.3904 0.2267 0.4889 1.0
C C34 2 0.4620 0.7776 0.8127 1.0
O O35 2 0.0098 0.1450 0.3877 1.0
O O36 2 0.0543 0.6178 0.7129 1.0
O O37 2 0.1860 0.9397 0.2722 1.0
O O38 2 0.2201 0.2485 0.9735 1.0
O O39 2 0.3117 0.0342 0.8387 1.0
O O40 2 0.3164 0.8913 0.0481 1.0
O O41 2 0.3288 0.7205 0.2147 1.0
O O42 2 0.3681 0.1337 0.5733 1.0
O O43 2 0.4756 0.1757 0.4193 1.0
O O44 2 0.4783 0.2627 0.0971 1.0
]
|
[0.582,0.577,0.497,0.534,0.451,0.41,0.288,0.88,0.308,0.344,0.405,0.355,0.51,0.455,0.373,0.423,0.914,0.235,0.207,0.471,1.0,0.971,0.934,0.906,0.839,0.802,0.747,0.734,0.706,0.641,0.63,0.576,0.561,0.559,0.524,0.52,0.511,0.5,0.497,0.49]
|
COD
|
2213312
|
C29H50O4
|
data_[H100C58O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [12.5293]
_cell_length_b [8.6751]
_cell_length_c [14.0660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H50C29O4]
_chemical_formula_sum '[H100 C58 O8]'
_cell_volume [1411.6983]
_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 0.0070 0.0804 0.1671 1.0
H H1 2 0.0071 0.7061 0.0736 1.0
H H2 2 0.0088 0.2622 0.1662 1.0
H H3 2 0.0367 0.5516 0.5062 1.0
H H4 2 0.0407 0.8983 0.2963 1.0
H H5 2 0.0415 0.0588 0.9937 1.0
H H6 2 0.0425 0.8595 0.4058 1.0
H H7 2 0.0555 0.0782 0.8883 1.0
H H8 2 0.0652 0.7196 0.5497 1.0
H H9 2 0.0698 0.7827 0.7175 1.0
H H10 2 0.0756 0.3718 0.6886 1.0
H H11 2 0.1124 0.2641 0.4221 1.0
H H12 2 0.1325 0.0022 0.5749 1.0
H H13 2 0.1710 0.5691 0.3044 1.0
H H14 2 0.1806 0.2649 0.2969 1.0
H H15 2 0.1838 0.0837 0.2907 1.0
H H16 2 0.1848 0.1670 0.6080 1.0
H H17 2 0.1898 0.5144 0.8124 1.0
H H18 2 0.2046 0.6915 0.9409 1.0
H H19 2 0.2065 0.4565 0.6315 1.0
H H20 2 0.2186 0.7383 0.3208 1.0
H H21 2 0.2275 0.9764 0.4634 1.0
H H22 2 0.2406 0.5968 0.5788 1.0
H H23 2 0.2413 0.8221 0.8827 1.0
H H24 2 0.2474 0.6272 0.4153 1.0
H H25 2 0.2612 0.7548 0.7147 1.0
H H26 2 0.2653 0.0218 0.6388 1.0
H H27 2 0.2703 0.5362 0.1782 1.0
H H28 2 0.3071 0.7091 0.2027 1.0
H H29 2 0.3285 0.2689 0.5322 1.0
H H30 2 0.3313 0.3858 0.8209 1.0
H H31 2 0.3434 0.1783 0.4418 1.0
H H32 2 0.3478 0.4705 0.3438 1.0
H H33 2 0.3600 0.2873 0.1321 1.0
H H34 2 0.3683 0.1278 0.2659 1.0
H H35 2 0.3745 0.4544 0.9548 1.0
H H36 2 0.3848 0.3652 0.7377 1.0
H H37 2 0.3995 0.9844 0.2136 1.0
H H38 2 0.3996 0.2045 0.9936 1.0
H H39 2 0.4012 0.5822 0.2175 1.0
H H40 2 0.4055 0.7438 0.0111 1.0
H H41 2 0.4238 0.0362 0.0376 1.0
H H42 2 0.4306 0.5721 0.6556 1.0
H H43 2 0.4347 0.0846 0.6503 1.0
H H44 2 0.4405 0.9795 0.5618 1.0
H H45 2 0.4420 0.6627 0.4740 1.0
H H46 2 0.4480 0.7682 0.3858 1.0
H H47 2 0.4512 0.7393 0.7014 1.0
H H48 2 0.4658 0.3894 0.8535 1.0
H H49 2 0.4767 0.8956 0.9038 1.0
C C50 2 0.0013 0.9125 0.3423 1.0
C C51 2 0.0044 0.5839 0.6363 1.0
C C52 2 0.0182 0.1720 0.2093 1.0
C C53 2 0.0541 0.1315 0.9476 1.0
C C54 2 0.0661 0.6753 0.7377 1.0
C C55 2 0.0710 0.6116 0.5688 1.0
C C56 2 0.1188 0.1588 0.3996 1.0
C C57 2 0.1390 0.1709 0.2978 1.0
C C58 2 0.1685 0.2125 0.0019 1.0
C C59 2 0.1903 0.6242 0.7962 1.0
C C60 2 0.1986 0.0667 0.5863 1.0
C C61 2 0.2003 0.5675 0.6228 1.0
C C62 2 0.2195 0.0809 0.4863 1.0
C C63 2 0.2351 0.6335 0.3437 1.0
C C64 2 0.2468 0.7125 0.8972 1.0
C C65 2 0.2596 0.6440 0.7277 1.0
C C66 2 0.3286 0.6042 0.2227 1.0
C C67 2 0.3336 0.1665 0.5065 1.0
C C68 2 0.3394 0.5814 0.3294 1.0
C C69 2 0.3622 0.1760 0.1212 1.0
C C70 2 0.3728 0.6698 0.9546 1.0
C C71 2 0.3880 0.5924 0.7835 1.0
C C72 2 0.3929 0.4166 0.8005 1.0
C C73 2 0.4101 0.0947 0.2241 1.0
C C74 2 0.4308 0.1444 0.0565 1.0
C C75 2 0.4400 0.0856 0.5833 1.0
C C76 2 0.4407 0.6848 0.8859 1.0
C C77 2 0.4472 0.6619 0.4070 1.0
C C78 2 0.4602 0.6307 0.7192 1.0
O O79 2 0.1868 0.3428 0.9854 1.0
O O80 2 0.2440 0.1181 0.0677 1.0
O O81 2 0.3847 0.5199 0.9995 1.0
O O82 2 0.4327 0.8441 0.8559 1.0
]
|
[0.17,0.231,0.134,0.586,0.343,0.357,0.591,0.771,0.612,0.562,0.136,0.2,0.367,0.603,0.264,0.469,0.717,0.423,0.593,0.296,1.0,0.506,0.282,0.186,0.158,0.125,0.115,0.104,0.096,0.093,0.092,0.091,0.08,0.078,0.068,0.068,0.067,0.066,0.062,0.061]
|
COD
|
2015288
|
Al3Er5Ge4Ni3
|
data_[Er10Al6Ni6Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.1561]
_cell_length_b [19.0690]
_cell_length_c [6.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Er5Al3Ni3Ge4]
_chemical_formula_sum '[Er10 Al6 Ni6 Ge8]'
_cell_volume [541.8426]
_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
[
Er Er0 4 0.0000 0.3216 0.4999 1.0
Er Er1 4 0.0000 0.3695 0.9968 1.0
Er Er2 2 0.0000 0.5000 0.6159 1.0
Al Al3 4 0.0000 0.0716 0.6850 1.0
Al Al4 2 0.0000 0.0000 0.0285 1.0
Ni Ni5 4 0.0000 0.2241 0.1663 1.0
Ni Ni6 2 0.0000 0.5000 0.2066 1.0
Ge Ge7 4 0.0000 0.1038 0.2890 1.0
Ge Ge8 4 0.0000 0.2113 0.7965 1.0
]
|
[0.484,0.81,0.515,0.954,0.207,0.329,0.549,0.312,0.297,0.636,0.911,0.862,0.945,0.53,0.606,0.618,0.584,0.595,0.828,0.278,1.0,0.412,0.384,0.195,0.158,0.157,0.155,0.14,0.131,0.125,0.118,0.106,0.104,0.103,0.101,0.098,0.097,0.09,0.079,0.071]
|
COD
|
2235600
|
C44H39CuF12N7P2
|
data_[Cu4P8H156C176N28F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8566]
_cell_length_b [19.9317]
_cell_length_c [23.7007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuP2H39C44N7F12]
_chemical_formula_sum '[Cu4 P8 H156 C176 N28 F48]'
_cell_volume [4349.2746]
_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 0.4262 0.7323 0.9989 1.0
P P1 4 0.1753 0.1297 0.1054 1.0
P P2 4 0.1935 0.5703 0.1570 1.0
H H3 4 0.0055 0.7372 0.5681 1.0
H H4 4 0.0057 0.7356 0.6953 1.0
H H5 4 0.0068 0.6309 0.6083 1.0
H H6 4 0.0185 0.0539 0.8299 1.0
H H7 4 0.0343 0.0057 0.8859 1.0
H H8 4 0.0558 0.1964 0.2871 1.0
H H9 4 0.0641 0.1154 0.5112 1.0
H H10 4 0.0824 0.5308 0.8812 1.0
H H11 4 0.1004 0.5166 0.3362 1.0
H H12 4 0.1262 0.0589 0.2542 1.0
H H13 4 0.1547 0.2376 0.8026 1.0
H H14 4 0.1582 0.5562 0.5171 1.0
H H15 4 0.1630 0.5164 0.7782 1.0
H H16 4 0.1687 0.6569 0.0389 1.0
H H17 4 0.1739 0.5634 0.8444 1.0
H H18 4 0.1784 0.1346 0.6137 1.0
H H19 4 0.1850 0.6680 0.4936 1.0
H H20 4 0.2042 0.7002 0.2479 1.0
H H21 4 0.2127 0.2084 0.4799 1.0
H H22 4 0.2219 0.1228 0.7182 1.0
H H23 4 0.2295 0.5706 0.9164 1.0
H H24 4 0.2523 0.1826 0.7662 1.0
H H25 4 0.2607 0.5145 0.9986 1.0
H H26 4 0.2741 0.0244 0.2557 1.0
H H27 4 0.2792 0.5710 0.3834 1.0
H H28 4 0.2907 0.1918 0.7065 1.0
H H29 4 0.3498 0.1317 0.2592 1.0
H H30 4 0.3626 0.0090 0.0636 1.0
H H31 4 0.3720 0.0378 0.5910 1.0
H H32 4 0.3818 0.5465 0.3482 1.0
H H33 4 0.4004 0.7340 0.6227 1.0
H H34 4 0.4305 0.5106 0.6953 1.0
H H35 4 0.4384 0.0615 0.7967 1.0
H H36 4 0.4427 0.6750 0.3055 1.0
H H37 4 0.4515 0.5677 0.4178 1.0
H H38 4 0.4641 0.2048 0.0926 1.0
H H39 4 0.4818 0.0423 0.7398 1.0
H H40 4 0.4890 0.6338 0.9027 1.0
H H41 4 0.4967 0.2256 0.2788 1.0
C C42 4 0.0045 0.7344 0.7821 1.0
C C43 4 0.0091 0.1855 0.6258 1.0
C C44 4 0.0157 0.1396 0.5330 1.0
C C45 4 0.0554 0.2454 0.2839 1.0
C C46 4 0.0720 0.1989 0.6902 1.0
C C47 4 0.0817 0.0216 0.8584 1.0
C C48 4 0.0824 0.1505 0.5934 1.0
C C49 4 0.0825 0.1534 0.9115 1.0
C C50 4 0.0832 0.2160 0.9351 1.0
C C51 4 0.1241 0.6641 0.9966 1.0
C C52 4 0.1310 0.7071 0.9074 1.0
C C53 4 0.1529 0.7452 0.3156 1.0
C C54 4 0.1804 0.5410 0.8821 1.0
C C55 4 0.2042 0.0279 0.2764 1.0
C C56 4 0.2141 0.2481 0.9637 1.0
C C57 4 0.2149 0.1223 0.9169 1.0
C C58 4 0.2155 0.7401 0.8775 1.0
C C59 4 0.2225 0.1716 0.7231 1.0
C C60 4 0.2241 0.0552 0.8945 1.0
C C61 4 0.2421 0.7122 0.2894 1.0
C C62 4 0.2524 0.5746 0.5257 1.0
C C63 4 0.2653 0.0231 0.3886 1.0
C C64 4 0.2691 0.6411 0.5111 1.0
C C65 4 0.2805 0.0540 0.3399 1.0
C C66 4 0.3165 0.0250 0.5011 1.0
C C67 4 0.3313 0.0518 0.4484 1.0
C C68 4 0.3425 0.1587 0.9466 1.0
C C69 4 0.3545 0.0256 0.9057 1.0
C C70 4 0.3670 0.1142 0.3471 1.0
C C71 4 0.3679 0.5463 0.3871 1.0
C C72 4 0.3730 0.5360 0.5526 1.0
C C73 4 0.3821 0.6053 0.7035 1.0
C C74 4 0.3824 0.0557 0.5556 1.0
C C75 4 0.3826 0.6972 0.3233 1.0
C C76 4 0.3927 0.1479 0.2994 1.0
C C77 4 0.4146 0.1101 0.4559 1.0
C C78 4 0.4340 0.1417 0.4051 1.0
C C79 4 0.4374 0.7147 0.3842 1.0
C C80 4 0.4607 0.7274 0.1301 1.0
C C81 4 0.4648 0.1132 0.5590 1.0
C C82 4 0.4784 0.2033 0.3108 1.0
C C83 4 0.4807 0.5507 0.7166 1.0
C C84 4 0.4808 0.1297 0.9541 1.0
C C85 4 0.4878 0.0627 0.9361 1.0
N N86 4 0.1975 0.6970 0.9681 1.0
N N87 4 0.2988 0.6501 0.6903 1.0
N N88 4 0.3413 0.2213 0.9697 1.0
N N89 4 0.3560 0.7447 0.4107 1.0
N N90 4 0.3987 0.6681 0.5208 1.0
N N91 4 0.4813 0.1406 0.5107 1.0
N N92 4 0.4839 0.6983 0.0843 1.0
F F93 4 0.0599 0.5597 0.0951 1.0
F F94 4 0.0705 0.1815 0.0595 1.0
F F95 4 0.0736 0.1312 0.1445 1.0
F F96 4 0.0852 0.0689 0.0664 1.0
F F97 4 0.0864 0.5696 0.1936 1.0
F F98 4 0.1752 0.6501 0.1488 1.0
F F99 4 0.2134 0.0090 0.6643 1.0
F F100 4 0.2666 0.1908 0.1439 1.0
F F101 4 0.2778 0.1276 0.0659 1.0
F F102 4 0.2818 0.0782 0.1517 1.0
F F103 4 0.3008 0.5719 0.1195 1.0
F F104 4 0.3278 0.5810 0.2183 1.0
]
|
[0.227,0.172,0.225,0.269,0.2,0.232,0.242,0.244,0.222,0.338,0.251,0.634,0.255,0.437,0.431,0.236,0.204,0.539,0.173,0.505,1.0,0.874,0.748,0.594,0.582,0.534,0.528,0.526,0.417,0.393,0.387,0.386,0.38,0.34,0.337,0.335,0.334,0.312,0.307,0.288]
|
COD
|
2208843
|
C6H6BrNO
|
data_[H12C12Br2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.0390]
_cell_length_b [8.9740]
_cell_length_c [9.2240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H6C6BrNO]
_chemical_formula_sum '[H12 C12 Br2 N2 O2]'
_cell_volume [333.8469]
_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 0.0564 0.6565 0.8415 1.0
H H1 2 0.1417 0.4508 0.6472 1.0
H H2 2 0.2152 0.8583 0.9516 1.0
H H3 2 0.2835 0.5496 0.1732 1.0
H H4 2 0.4811 0.2631 0.0929 1.0
H H5 2 0.4949 0.5470 0.4126 1.0
C C6 2 0.2600 0.3691 0.6842 1.0
C C7 2 0.3050 0.2500 0.5959 1.0
C C8 2 0.3310 0.7650 0.9680 1.0
C C9 2 0.4020 0.6308 0.2115 1.0
C C10 2 0.4550 0.7560 0.1257 1.0
C C11 2 0.4740 0.1291 0.6467 1.0
Br Br12 2 0.1262 0.2521 0.4011 1.0
N N13 2 0.3800 0.3728 0.8225 1.0
O O14 2 0.1172 0.6474 0.9273 1.0
]
|
[0.285,0.22,0.342,0.352,0.342,0.434,0.529,0.426,0.336,0.529,0.529,0.434,0.397,0.397,0.549,0.352,0.529,0.404,0.465,0.241,1.0,0.806,0.414,0.396,0.394,0.343,0.325,0.293,0.286,0.283,0.28,0.278,0.276,0.259,0.256,0.246,0.243,0.231,0.225,0.217]
|
COD
|
2011696
|
C20H21NO3S
|
data_[H42C40S2N2O6]
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 [9.7180]
_cell_length_b [7.8080]
_cell_length_c [12.0470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H21C20SNO3]
_chemical_formula_sum '[H42 C40 S2 N2 O6]'
_cell_volume [865.7975]
_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 0.0129 0.5297 0.7590 1.0
H H1 2 0.0264 0.0527 0.8702 1.0
H H2 2 0.0844 0.7016 0.6155 1.0
H H3 2 0.0918 0.9449 0.0854 1.0
H H4 2 0.1198 0.8014 0.3333 1.0
H H5 2 0.1281 0.2227 0.0371 1.0
H H6 2 0.1291 0.1896 0.8422 1.0
H H7 2 0.1690 0.5552 0.9528 1.0
H H8 2 0.1700 0.5147 0.7505 1.0
H H9 2 0.2364 0.0112 0.1765 1.0
H H10 2 0.2615 0.8805 0.7041 1.0
H H11 2 0.2853 0.1788 0.0361 1.0
H H12 2 0.2854 0.4226 0.5620 1.0
H H13 2 0.3147 0.9725 0.4304 1.0
H H14 2 0.3175 0.9864 0.8830 1.0
H H15 2 0.3686 0.5198 0.2461 1.0
H H16 2 0.3990 0.5202 0.1253 1.0
H H17 2 0.4077 0.1618 0.7506 1.0
H H18 2 0.4828 0.5930 0.6536 1.0
H H19 2 0.4909 0.7715 0.3016 1.0
H H20 2 0.4993 0.8649 0.5870 1.0
C C21 2 0.0739 0.7427 0.6893 1.0
C C22 2 0.0756 0.3198 0.3413 1.0
C C23 2 0.0822 0.0373 0.6506 1.0
C C24 2 0.1031 0.5913 0.7706 1.0
C C25 2 0.1267 0.0892 0.8890 1.0
C C26 2 0.1657 0.6391 0.8973 1.0
C C27 2 0.1736 0.8982 0.7258 1.0
C C28 2 0.1842 0.5942 0.4371 1.0
C C29 2 0.1876 0.1341 0.0190 1.0
C C30 2 0.1907 0.9798 0.0950 1.0
C C31 2 0.1927 0.7592 0.3981 1.0
C C32 2 0.2166 0.7927 0.9354 1.0
C C33 2 0.2170 0.9451 0.8597 1.0
C C34 2 0.2717 0.8301 0.0661 1.0
C C35 2 0.2921 0.5323 0.5342 1.0
C C36 2 0.3096 0.8607 0.4555 1.0
C C37 2 0.3790 0.5922 0.1839 1.0
C C38 2 0.4092 0.6347 0.5890 1.0
C C39 2 0.4189 0.7973 0.5498 1.0
C C40 2 0.4982 0.7169 0.2313 1.0
S S41 2 0.4710 0.8695 0.1141 1.0
N N42 2 0.0629 0.4889 0.3778 1.0
O O43 2 0.1222 0.1716 0.6196 1.0
O O44 2 0.1878 0.2569 0.3394 1.0
O O45 2 0.2520 0.6877 0.1336 1.0
]
|
[0.393,0.307,0.416,0.516,0.202,0.26,0.275,0.344,0.299,0.157,0.214,0.411,0.289,0.679,0.585,0.405,0.465,0.555,0.393,0.503,1.0,0.911,0.787,0.712,0.654,0.622,0.41,0.401,0.384,0.352,0.335,0.332,0.33,0.247,0.224,0.224,0.213,0.193,0.19,0.178]
|
COD
|
2224301
|
C72H90Br6N14Nd2O12
|
data_[Nd4H180C144Br12N28O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.6240]
_cell_length_b [22.4600]
_cell_length_c [13.6630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdH45C36Br3N7O6]
_chemical_formula_sum '[Nd4 H180 C144 Br12 N28 O24]'
_cell_volume [4403.2303]
_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
[
Nd Nd0 4 0.0968 0.5161 0.9154 1.0
H H1 4 0.0027 0.1139 0.3475 1.0
H H2 4 0.0116 0.2138 0.7988 1.0
H H3 4 0.0194 0.7353 0.1362 1.0
H H4 4 0.0501 0.0179 0.0939 1.0
H H5 4 0.0503 0.7340 0.4955 1.0
H H6 4 0.0709 0.6268 0.2506 1.0
H H7 4 0.0731 0.1131 0.9839 1.0
H H8 4 0.0788 0.0608 0.1858 1.0
H H9 4 0.0827 0.0129 0.8428 1.0
H H10 4 0.0855 0.2413 0.3554 1.0
H H11 4 0.0868 0.5557 0.3641 1.0
H H12 4 0.0887 0.1630 0.5498 1.0
H H13 4 0.1024 0.1302 0.8830 1.0
H H14 4 0.1039 0.6323 0.0643 1.0
H H15 4 0.1281 0.5637 0.6085 1.0
H H16 4 0.1631 0.1512 0.9845 1.0
H H17 4 0.1785 0.6426 0.1626 1.0
H H18 4 0.1846 0.1579 0.2563 1.0
H H19 4 0.1855 0.7210 0.9044 1.0
H H20 4 0.1989 0.2134 0.6666 1.0
H H21 4 0.2023 0.5319 0.2616 1.0
H H22 4 0.2278 0.6466 0.5975 1.0
H H23 4 0.2511 0.5031 0.4900 1.0
H H24 4 0.2693 0.7250 0.3076 1.0
H H25 4 0.2776 0.0586 0.8069 1.0
H H26 4 0.2799 0.6174 0.0004 1.0
H H27 4 0.2944 0.0126 0.1011 1.0
H H28 4 0.3057 0.5903 0.1723 1.0
H H29 4 0.3075 0.1845 0.1824 1.0
H H30 4 0.3111 0.5232 0.1422 1.0
H H31 4 0.3209 0.1812 0.4950 1.0
H H32 4 0.3386 0.0386 0.0144 1.0
H H33 4 0.3417 0.0895 0.5639 1.0
H H34 4 0.3763 0.5848 0.0323 1.0
H H35 4 0.3788 0.2317 0.5578 1.0
H H36 4 0.3846 0.6253 0.4858 1.0
H H37 4 0.4018 0.5184 0.9298 1.0
H H38 4 0.4116 0.2055 0.4639 1.0
H H39 4 0.4303 0.6738 0.9184 1.0
H H40 4 0.4381 0.5487 0.6847 1.0
H H41 4 0.4406 0.6349 0.8259 1.0
H H42 4 0.4585 0.0463 0.3167 1.0
H H43 4 0.4690 0.7023 0.8299 1.0
H H44 4 0.4881 0.5850 0.6124 1.0
H H45 4 0.4929 0.5153 0.6133 1.0
C C46 4 0.0027 0.7059 0.4841 1.0
C C47 4 0.0294 0.2371 0.8584 1.0
C C48 4 0.0481 0.0235 0.1639 1.0
C C49 4 0.0535 0.5249 0.3217 1.0
C C50 4 0.0585 0.6033 0.1898 1.0
C C51 4 0.1008 0.1434 0.9495 1.0
C C52 4 0.1137 0.0795 0.6075 1.0
C C53 4 0.1259 0.1418 0.6010 1.0
C C54 4 0.1301 0.5694 0.6763 1.0
C C55 4 0.1320 0.6151 0.1281 1.0
C C56 4 0.1575 0.6467 0.8157 1.0
C C57 4 0.1579 0.5192 0.2022 1.0
C C58 4 0.1705 0.6250 0.7199 1.0
C C59 4 0.1709 0.0476 0.6878 1.0
C C60 4 0.1932 0.1723 0.6706 1.0
C C61 4 0.1950 0.7048 0.8445 1.0
C C62 4 0.2211 0.6604 0.6599 1.0
C C63 4 0.2385 0.1349 0.2681 1.0
C C64 4 0.2396 0.0790 0.7553 1.0
C C65 4 0.2424 0.0835 0.3313 1.0
C C66 4 0.2454 0.7379 0.7859 1.0
C C67 4 0.2512 0.1406 0.7453 1.0
C C68 4 0.2598 0.7148 0.6938 1.0
C C69 4 0.2820 0.5611 0.1213 1.0
C C70 4 0.3081 0.0047 0.0364 1.0
C C71 4 0.3093 0.5799 0.0230 1.0
C C72 4 0.3130 0.1513 0.2238 1.0
C C73 4 0.3276 0.0486 0.3466 1.0
C C74 4 0.3413 0.5039 0.9122 1.0
C C75 4 0.3441 0.5930 0.4789 1.0
C C76 4 0.3825 0.1963 0.5193 1.0
C C77 4 0.3970 0.1180 0.2410 1.0
C C78 4 0.4030 0.0677 0.3034 1.0
C C79 4 0.4033 0.0966 0.5944 1.0
C C80 4 0.4545 0.5491 0.6199 1.0
C C81 4 0.4674 0.6668 0.8688 1.0
Br Br82 4 0.3336 0.7424 0.1135 1.0
Br Br83 4 0.3473 0.1812 0.8384 1.0
Br Br84 4 0.4994 0.1406 0.1787 1.0
N N85 4 0.0455 0.1979 0.9449 1.0
N N86 4 0.0622 0.5367 0.2149 1.0
N N87 4 0.0965 0.5268 0.7239 1.0
N N88 4 0.1767 0.5554 0.1129 1.0
N N89 4 0.2774 0.5321 0.9481 1.0
N N90 4 0.3686 0.5468 0.5420 1.0
N N91 4 0.4382 0.1509 0.5826 1.0
O O92 4 0.0105 0.1783 0.0987 1.0
O O93 4 0.0482 0.0507 0.5392 1.0
O O94 4 0.1124 0.6166 0.8752 1.0
O O95 4 0.1705 0.0703 0.3742 1.0
O O96 4 0.2738 0.5966 0.4136 1.0
O O97 4 0.4457 0.0559 0.6416 1.0
]
|
[0.267,0.229,0.235,0.175,0.371,0.195,0.168,0.448,0.308,0.334,0.368,0.226,0.211,0.366,0.563,0.69,0.229,0.218,0.353,0.497,1.0,0.619,0.588,0.581,0.503,0.465,0.429,0.412,0.412,0.405,0.395,0.378,0.377,0.366,0.365,0.357,0.353,0.35,0.348,0.342]
|
COD
|
2014400
|
C14H10Cl2N2O
|
data_[H80C112N16Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5093]
_cell_length_b [17.6499]
_cell_length_c [15.8220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C14N2Cl2O]
_chemical_formula_sum '[H80 C112 N16 Cl16 O8]'
_cell_volume [2654.6541]
_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 0.0402 0.0162 0.5994 1.0
H H1 4 0.0609 0.1001 0.1013 1.0
H H2 4 0.0611 0.1979 0.3605 1.0
H H3 4 0.0620 0.6139 0.0870 1.0
H H4 4 0.1093 0.5638 0.8390 1.0
H H5 4 0.1241 0.7124 0.7772 1.0
H H6 4 0.1246 0.5378 0.3851 1.0
H H7 4 0.1591 0.6029 0.6797 1.0
H H8 4 0.2124 0.2418 0.8379 1.0
H H9 4 0.2177 0.1502 0.0793 1.0
H H10 4 0.2327 0.0186 0.2858 1.0
H H11 4 0.2748 0.7258 0.5486 1.0
H H12 4 0.2749 0.1260 0.8219 1.0
H H13 4 0.3006 0.1552 0.6077 1.0
H H14 4 0.3244 0.5050 0.5176 1.0
H H15 4 0.3419 0.5377 0.6653 1.0
H H16 4 0.3473 0.0666 0.5147 1.0
H H17 4 0.4202 0.1949 0.1448 1.0
H H18 4 0.4225 0.5925 0.2147 1.0
H H19 4 0.4877 0.6922 0.5484 1.0
C C20 4 0.0022 0.5947 0.1131 1.0
C C21 4 0.0112 0.0175 0.3800 1.0
C C22 4 0.0217 0.5883 0.4533 1.0
C C23 4 0.0313 0.6089 0.5402 1.0
C C24 4 0.0713 0.1448 0.3559 1.0
C C25 4 0.0835 0.1475 0.9447 1.0
C C26 4 0.0992 0.5106 0.8430 1.0
C C27 4 0.1314 0.5505 0.4452 1.0
C C28 4 0.1515 0.5895 0.6196 1.0
C C29 4 0.1600 0.1168 0.3180 1.0
C C30 4 0.1730 0.0383 0.3117 1.0
C C31 4 0.1825 0.7401 0.9129 1.0
C C32 4 0.1981 0.7319 0.8322 1.0
C C33 4 0.2356 0.1658 0.2771 1.0
C C34 4 0.2497 0.5314 0.5233 1.0
C C35 4 0.2601 0.5509 0.6110 1.0
C C36 4 0.2888 0.7316 0.4935 1.0
C C37 4 0.2959 0.1414 0.7717 1.0
C C38 4 0.3253 0.1049 0.6298 1.0
C C39 4 0.3264 0.7470 0.3333 1.0
C C40 4 0.3326 0.0852 0.7173 1.0
C C41 4 0.3532 0.0525 0.5742 1.0
C C42 4 0.3672 0.0106 0.7463 1.0
C C43 4 0.3896 0.5205 0.1075 1.0
C C44 4 0.3971 0.5421 0.1928 1.0
C C45 4 0.4150 0.7121 0.4932 1.0
C C46 4 0.4272 0.1997 0.0871 1.0
C C47 4 0.4386 0.7209 0.4130 1.0
N N48 4 0.2028 0.1625 0.0219 1.0
N N49 4 0.2465 0.2405 0.2998 1.0
N N50 4 0.2929 0.2111 0.7506 1.0
N N51 4 0.3196 0.1878 0.0108 1.0
Cl Cl52 4 0.0245 0.7120 0.9143 1.0
Cl Cl53 4 0.3459 0.7451 0.7296 1.0
Cl Cl54 4 0.3752 0.5194 0.3529 1.0
Cl Cl55 4 0.4230 0.5875 0.0392 1.0
O O56 4 0.0720 0.1638 0.8657 1.0
O O57 4 0.2823 0.1394 0.2240 1.0
]
|
[0.297,0.34,0.253,0.338,0.297,0.385,0.224,0.297,0.354,0.316,0.512,0.235,0.218,0.276,0.3,0.247,0.383,0.322,0.265,0.443,1.0,0.683,0.627,0.545,0.54,0.411,0.397,0.312,0.3,0.24,0.232,0.231,0.229,0.204,0.2,0.181,0.177,0.174,0.164,0.162]
|
COD
|
2230649
|
C7H3N2O6Rb
|
data_[Rb4H12C28N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [10.2004]
_cell_length_b [18.0720]
_cell_length_c [7.2789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.8022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbH3C7(NO3)2]
_chemical_formula_sum '[Rb4 H12 C28 N8 O24]'
_cell_volume [968.4235]
_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
[
Rb Rb0 4 0.0000 0.0466 0.2500 1.0
H H1 8 0.0986 0.2316 0.1025 1.0
H H2 4 0.0000 0.4246 0.7500 1.0
C C3 8 0.0597 0.2568 0.9606 1.0
C C4 8 0.0606 0.3332 0.9570 1.0
C C5 4 0.0000 0.1342 0.7500 1.0
C C6 4 0.0000 0.2185 0.7500 1.0
C C7 4 0.0000 0.3732 0.7500 1.0
N N8 8 0.1344 0.3730 0.1884 1.0
O O9 8 0.0293 0.1033 0.9274 1.0
O O10 8 0.1317 0.4407 0.1817 1.0
O O11 8 0.1978 0.3374 0.3766 1.0
]
|
[0.218,0.716,0.384,0.415,0.41,0.632,0.869,0.886,0.962,0.293,0.441,0.988,0.546,0.495,0.49,0.912,0.413,0.811,0.293,0.431,1.0,0.744,0.673,0.574,0.523,0.504,0.417,0.333,0.322,0.295,0.292,0.264,0.261,0.256,0.238,0.222,0.209,0.203,0.188,0.184]
|
COD
|
2019956
|
C15H13NS
|
data_[H52C60S4N4]
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 [15.1241]
_cell_length_b [6.0111]
_cell_length_c [14.3212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C15SN]
_chemical_formula_sum '[H52 C60 S4 N4]'
_cell_volume [1221.3608]
_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 0.0323 0.6949 0.6084 1.0
H H1 4 0.0573 0.7128 0.2727 1.0
H H2 4 0.0891 0.1358 0.0707 1.0
H H3 4 0.1692 0.0748 0.9154 1.0
H H4 4 0.1742 0.1262 0.6961 1.0
H H5 4 0.2496 0.0448 0.8711 1.0
H H6 4 0.2524 0.6634 0.5992 1.0
H H7 4 0.3248 0.5465 0.7604 1.0
H H8 4 0.3893 0.2444 0.6680 1.0
H H9 4 0.4148 0.6776 0.4597 1.0
H H10 4 0.4343 0.5883 0.9227 1.0
H H11 4 0.4637 0.1211 0.8272 1.0
H H12 4 0.4898 0.2231 0.0573 1.0
C C13 4 0.0653 0.5983 0.6593 1.0
C C14 4 0.0798 0.6532 0.7573 1.0
C C15 4 0.0997 0.0989 0.1368 1.0
C C16 4 0.1283 0.5058 0.8325 1.0
C C17 4 0.1499 0.2426 0.2120 1.0
C C18 4 0.1644 0.1929 0.3108 1.0
C C19 4 0.2155 0.1541 0.8952 1.0
C C20 4 0.2549 0.0644 0.5171 1.0
C C21 4 0.2935 0.7415 0.1453 1.0
C C22 4 0.3100 0.5295 0.1160 1.0
C C23 4 0.3376 0.6881 0.7422 1.0
C C24 4 0.3754 0.1037 0.6861 1.0
C C25 4 0.4002 0.6777 0.3125 1.0
C C26 4 0.4197 0.0299 0.7819 1.0
C C27 4 0.4438 0.7455 0.9191 1.0
S S28 4 0.1435 0.5702 0.9572 1.0
N N29 4 0.2820 0.2361 0.4827 1.0
]
|
[0.702,0.351,0.713,0.685,0.377,0.359,0.565,0.33,0.591,0.697,0.117,0.455,0.508,0.523,0.635,0.4,0.517,0.325,0.351,0.418,1.0,0.522,0.438,0.27,0.239,0.211,0.149,0.135,0.118,0.109,0.106,0.104,0.098,0.092,0.085,0.08,0.079,0.076,0.075,0.072]
|
COD
|
2227920
|
C9H8N2OS
|
data_[H32C36S4N8O4]
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 [7.2986]
_cell_length_b [8.7555]
_cell_length_c [15.9593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9SN2O]
_chemical_formula_sum '[H32 C36 S4 N8 O4]'
_cell_volume [938.8650]
_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 0.0261 0.6781 0.3494 1.0
H H1 4 0.1137 0.6960 0.1079 1.0
H H2 4 0.1737 0.0690 0.5824 1.0
H H3 4 0.2114 0.6002 0.4108 1.0
H H4 4 0.2134 0.5483 0.0170 1.0
H H5 4 0.2422 0.6044 0.1955 1.0
H H6 4 0.3878 0.6819 0.6057 1.0
H H7 4 0.3889 0.6634 0.7036 1.0
C C8 4 0.2411 0.6460 0.1390 1.0
C C9 4 0.2587 0.5145 0.0798 1.0
C C10 4 0.2614 0.7038 0.8701 1.0
C C11 4 0.3748 0.0457 0.3334 1.0
C C12 4 0.3908 0.1943 0.2988 1.0
C C13 4 0.4014 0.2027 0.0341 1.0
C C14 4 0.4030 0.7366 0.6609 1.0
C C15 4 0.4683 0.6834 0.9103 1.0
C C16 4 0.4691 0.0410 0.6108 1.0
S S17 4 0.1457 0.5466 0.8052 1.0
N N18 4 0.1535 0.6773 0.3777 1.0
N N19 4 0.2985 0.1114 0.9892 1.0
O O20 4 0.2492 0.2387 0.7414 1.0
]
|
[0.275,0.231,0.251,0.339,0.295,0.565,0.146,0.227,0.331,0.155,0.44,0.422,0.482,0.131,0.442,0.428,0.371,0.316,0.456,0.307,1.0,0.448,0.262,0.254,0.242,0.223,0.205,0.204,0.192,0.185,0.166,0.152,0.151,0.148,0.146,0.144,0.136,0.112,0.106,0.101]
|
COD
|
2225108
|
C35H29ErN6O9
|
data_[Er4H116C140N24O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
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 [13.2450]
_cell_length_b [15.8710]
_cell_length_c [18.3549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ErH29C35(N2O3)3]
_chemical_formula_sum '[Er4 H116 C140 N24 O36]'
_cell_volume [3299.7795]
_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
[
Er Er0 4 0.2810 0.6983 0.5372 1.0
H H1 4 0.0059 0.6213 0.6690 1.0
H H2 4 0.0089 0.0255 0.1579 1.0
H H3 4 0.0277 0.5263 0.7983 1.0
H H4 4 0.0285 0.0954 0.6159 1.0
H H5 4 0.0305 0.1889 0.4932 1.0
H H6 4 0.0312 0.6120 0.2435 1.0
H H7 4 0.1033 0.7027 0.6201 1.0
H H8 4 0.1145 0.0861 0.1012 1.0
H H9 4 0.1325 0.1989 0.4271 1.0
H H10 4 0.1475 0.0287 0.5758 1.0
H H11 4 0.1476 0.6808 0.2013 1.0
H H12 4 0.1491 0.2145 0.5843 1.0
H H13 4 0.1916 0.2246 0.2828 1.0
H H14 4 0.2208 0.1336 0.0600 1.0
H H15 4 0.2354 0.5641 0.8654 1.0
H H16 4 0.2486 0.1888 0.7767 1.0
H H17 4 0.2920 0.0574 0.4489 1.0
H H18 4 0.3213 0.2492 0.8574 1.0
H H19 4 0.3244 0.2446 0.0880 1.0
H H20 4 0.3299 0.5246 0.1200 1.0
H H21 4 0.3299 0.5980 0.7913 1.0
H H22 4 0.3467 0.1816 0.5386 1.0
H H23 4 0.3598 0.7161 0.9080 1.0
H H24 4 0.3668 0.0830 0.9182 1.0
H H25 4 0.4014 0.5067 0.3514 1.0
H H26 4 0.4328 0.7448 0.8202 1.0
H H27 4 0.4520 0.1368 0.4699 1.0
H H28 4 0.4566 0.6158 0.2931 1.0
H H29 4 0.4928 0.5214 0.8136 1.0
C C30 4 0.0197 0.5019 0.1844 1.0
C C31 4 0.0470 0.5954 0.6452 1.0
C C32 4 0.0495 0.5092 0.6391 1.0
C C33 4 0.0537 0.0392 0.6338 1.0
C C34 4 0.0546 0.5835 0.2091 1.0
C C35 4 0.1055 0.6431 0.6162 1.0
C C36 4 0.1112 0.0266 0.1053 1.0
C C37 4 0.1116 0.2039 0.5249 1.0
C C38 4 0.1235 0.5007 0.1094 1.0
C C39 4 0.1238 0.6243 0.1839 1.0
C C40 4 0.1594 0.5836 0.1333 1.0
C C41 4 0.1680 0.5252 0.5775 1.0
C C42 4 0.1724 0.2099 0.4866 1.0
C C43 4 0.2305 0.0085 0.0366 1.0
C C44 4 0.2370 0.6284 0.1095 1.0
C C45 4 0.2465 0.0951 0.0333 1.0
C C46 4 0.2651 0.2475 0.7958 1.0
C C47 4 0.2983 0.5303 0.8712 1.0
C C48 4 0.2996 0.2330 0.5308 1.0
C C49 4 0.3005 0.1238 0.9909 1.0
C C50 4 0.3149 0.2095 0.2523 1.0
C C51 4 0.3156 0.5198 0.4561 1.0
C C52 4 0.3252 0.5834 0.1087 1.0
C C53 4 0.3328 0.0647 0.9501 1.0
C C54 4 0.3337 0.0409 0.4219 1.0
C C55 4 0.3504 0.5853 0.4155 1.0
C C56 4 0.3564 0.5512 0.8291 1.0
C C57 4 0.3686 0.7269 0.3967 1.0
C C58 4 0.3939 0.5639 0.3630 1.0
C C59 4 0.4087 0.6185 0.0921 1.0
C C60 4 0.4123 0.7104 0.3445 1.0
C C61 4 0.4255 0.6285 0.3283 1.0
C C62 4 0.4282 0.0886 0.4341 1.0
C C63 4 0.4518 0.5051 0.8411 1.0
C C64 4 0.4887 0.0659 0.3940 1.0
N N65 4 0.0902 0.7484 0.8755 1.0
N N66 4 0.1656 0.6097 0.5826 1.0
N N67 4 0.2663 0.5489 0.5000 1.0
N N68 4 0.3379 0.6661 0.4322 1.0
N N69 4 0.3564 0.1790 0.2183 1.0
N N70 4 0.4918 0.6362 0.6844 1.0
O O71 4 0.0156 0.7318 0.8023 1.0
O O72 4 0.0886 0.6827 0.4110 1.0
O O73 4 0.1753 0.6999 0.9200 1.0
O O74 4 0.2167 0.7066 0.0928 1.0
O O75 4 0.3247 0.2051 0.9848 1.0
O O76 4 0.4039 0.6633 0.6870 1.0
O O77 4 0.4041 0.6940 0.0666 1.0
O O78 4 0.4185 0.1097 0.7527 1.0
O O79 4 0.4813 0.6370 0.6117 1.0
]
|
[0.263,0.125,0.106,0.219,0.197,0.454,0.26,0.126,0.475,0.437,0.4,0.307,0.524,0.512,0.153,0.573,0.456,0.436,0.36,0.174,1.0,0.428,0.35,0.342,0.33,0.291,0.278,0.251,0.241,0.228,0.217,0.212,0.21,0.2,0.199,0.197,0.189,0.187,0.187,0.185]
|
COD
|
2023009
|
C17H26BF3O5SSi
|
data_[Si8B8H208C136S8O40F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
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 [10.2407]
_cell_length_b [12.6295]
_cell_length_c [34.6444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiBH26C17SO5F3]
_chemical_formula_sum '[Si8 B8 H208 C136 S8 O40 F24]'
_cell_volume [4392.0731]
_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 4 0.1541 0.1894 0.9162 1.0
Si Si1 4 0.3366 0.0592 0.5805 1.0
B B2 4 0.0833 0.0160 0.7717 1.0
B B3 4 0.4165 0.2458 0.7240 1.0
H H4 4 0.0019 0.1921 0.2931 1.0
H H5 4 0.0033 0.0086 0.3519 1.0
H H6 4 0.0311 0.6766 0.8237 1.0
H H7 4 0.0372 0.7460 0.6293 1.0
H H8 4 0.0390 0.0891 0.0917 1.0
H H9 4 0.0438 0.6387 0.3781 1.0
H H10 4 0.0613 0.0459 0.1359 1.0
H H11 4 0.0625 0.7318 0.7849 1.0
H H12 4 0.0639 0.7454 0.0855 1.0
H H13 4 0.0716 0.6419 0.6069 1.0
H H14 4 0.0741 0.1425 0.8340 1.0
H H15 4 0.0804 0.1795 0.7159 1.0
H H16 4 0.1039 0.1368 0.2698 1.0
H H17 4 0.1212 0.5807 0.1673 1.0
H H18 4 0.1259 0.1700 0.9821 1.0
H H19 4 0.1279 0.0449 0.6734 1.0
H H20 4 0.1329 0.1353 0.3169 1.0
H H21 4 0.1339 0.0558 0.9627 1.0
H H22 4 0.1680 0.5708 0.0781 1.0
H H23 4 0.1909 0.1285 0.4322 1.0
H H24 4 0.1961 0.1044 0.5198 1.0
H H25 4 0.2161 0.1316 0.1867 1.0
H H26 4 0.2357 0.5484 0.8248 1.0
H H27 4 0.2395 0.1541 0.3921 1.0
H H28 4 0.2444 0.6425 0.7133 1.0
H H29 4 0.2499 0.5014 0.7829 1.0
H H30 4 0.2540 0.7324 0.2205 1.0
H H31 4 0.2579 0.6265 0.7903 1.0
H H32 4 0.2666 0.7198 0.6786 1.0
H H33 4 0.2671 0.1226 0.9777 1.0
H H34 4 0.2709 0.6181 0.3098 1.0
H H35 4 0.2868 0.5935 0.1148 1.0
H H36 4 0.3025 0.6255 0.0712 1.0
H H37 4 0.3286 0.1747 0.5262 1.0
H H38 4 0.3307 0.1864 0.4335 1.0
H H39 4 0.3319 0.0544 0.5119 1.0
H H40 4 0.3642 0.2328 0.8222 1.0
H H41 4 0.3670 0.5954 0.1894 1.0
H H42 4 0.3805 0.1418 0.3277 1.0
H H43 4 0.3875 0.7217 0.3659 1.0
H H44 4 0.3997 0.5960 0.2366 1.0
H H45 4 0.4170 0.0911 0.7845 1.0
H H46 4 0.4301 0.1197 0.6614 1.0
H H47 4 0.4357 0.6652 0.4077 1.0
H H48 4 0.4390 0.6191 0.9080 1.0
H H49 4 0.4419 0.5363 0.7152 1.0
H H50 4 0.4462 0.0009 0.4231 1.0
H H51 4 0.4530 0.5246 0.8783 1.0
H H52 4 0.4675 0.5974 0.6769 1.0
H H53 4 0.4879 0.1427 0.1276 1.0
H H54 4 0.4989 0.5387 0.2129 1.0
H H55 4 0.4992 0.2189 0.3473 1.0
C C56 4 0.0134 0.5289 0.2077 1.0
C C57 4 0.0153 0.6734 0.7948 1.0
C C58 4 0.0258 0.7105 0.6037 1.0
C C59 4 0.0422 0.1088 0.1192 1.0
C C60 4 0.0632 0.1325 0.2931 1.0
C C61 4 0.0661 0.5688 0.7822 1.0
C C62 4 0.0697 0.5173 0.1709 1.0
C C63 4 0.1414 0.0909 0.8421 1.0
C C64 4 0.1448 0.7269 0.9742 1.0
C C65 4 0.1493 0.1894 0.1316 1.0
C C66 4 0.1630 0.0148 0.8148 1.0
C C67 4 0.1724 0.1271 0.9655 1.0
C C68 4 0.1754 0.2287 0.6073 1.0
C C69 4 0.2141 0.0949 0.8808 1.0
C C70 4 0.2156 0.5606 0.7963 1.0
C C71 4 0.2311 0.1855 0.1689 1.0
C C72 4 0.2389 0.1793 0.4188 1.0
C C73 4 0.2576 0.5639 0.3276 1.0
C C74 4 0.2650 0.5733 0.0869 1.0
C C75 4 0.2812 0.1584 0.6156 1.0
C C76 4 0.2872 0.7080 0.7071 1.0
C C77 4 0.2933 0.1034 0.5284 1.0
C C78 4 0.3130 0.0180 0.8898 1.0
C C79 4 0.3329 0.5654 0.3657 1.0
C C80 4 0.3341 0.2423 0.6811 1.0
C C81 4 0.3435 0.5213 0.5672 1.0
C C82 4 0.3579 0.1674 0.6538 1.0
C C83 4 0.4251 0.6567 0.3791 1.0
C C84 4 0.4270 0.2080 0.3245 1.0
C C85 4 0.4364 0.6987 0.7209 1.0
C C86 4 0.4384 0.5988 0.2129 1.0
C C87 4 0.4785 0.5493 0.9056 1.0
C C88 4 0.4847 0.2018 0.2875 1.0
C C89 4 0.4867 0.5969 0.7058 1.0
S S90 4 0.0431 0.6521 0.9343 1.0
S S91 4 0.4875 0.5969 0.5590 1.0
O O92 4 0.0236 0.5507 0.9493 1.0
O O93 4 0.0357 0.5687 0.7391 1.0
O O94 4 0.0876 0.2210 0.5691 1.0
O O95 4 0.1007 0.6639 0.9008 1.0
O O96 4 0.1229 0.5350 0.2417 1.0
O O97 4 0.3755 0.1987 0.2532 1.0
O O98 4 0.3953 0.0168 0.9290 1.0
O O99 4 0.4673 0.6927 0.7640 1.0
O O100 4 0.4681 0.6103 0.5179 1.0
O O101 4 0.4986 0.6828 0.5853 1.0
F F102 4 0.0898 0.7267 0.0051 1.0
F F103 4 0.1628 0.6761 0.4630 1.0
F F104 4 0.2349 0.5730 0.5500 1.0
F F105 4 0.2615 0.6793 0.9836 1.0
F F106 4 0.3401 0.0753 0.0522 1.0
F F107 4 0.3438 0.5144 0.6053 1.0
]
|
[0.207,0.235,0.187,0.174,0.199,0.334,0.193,0.213,0.386,0.178,0.248,0.336,0.157,0.124,0.247,0.323,0.198,0.533,0.442,0.336,1.0,0.996,0.779,0.769,0.701,0.595,0.583,0.452,0.419,0.406,0.377,0.354,0.347,0.328,0.307,0.296,0.272,0.272,0.267,0.252]
|
COD
|
2014641
|
C16H12Cl6Cu4N4
|
data_[Cu4H22C16N4Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4148]
_cell_length_b [8.7310]
_cell_length_c [9.8916]
_cell_angle_alpha [102.1770]
_cell_angle_beta [104.5870]
_cell_angle_gamma [113.1660]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu2H11C8N2Cl3]
_chemical_formula_sum '[Cu4 H22 C16 N4 Cl6]'
_cell_volume [606.0795]
_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 0.1602 0.6703 0.5266 1.0
Cu Cu1 2 0.3737 0.0863 0.5504 1.0
H H2 2 0.0059 0.3270 0.8567 1.0
H H3 2 0.0103 0.2350 0.2356 1.0
H H4 2 0.0749 0.0897 0.4281 1.0
H H5 2 0.0840 0.9057 0.3845 1.0
H H6 2 0.2432 0.7878 0.9186 1.0
H H7 2 0.2639 0.7787 0.0841 1.0
H H8 2 0.3082 0.3688 0.9149 1.0
H H9 2 0.3168 0.0295 0.3054 1.0
H H10 2 0.3258 0.3572 0.4288 1.0
H H11 2 0.4563 0.3466 0.1355 1.0
H H12 2 0.4753 0.3370 0.3691 1.0
C C13 2 0.0290 0.7296 0.9630 1.0
C C14 2 0.0648 0.3151 0.9440 1.0
C C15 2 0.0691 0.2630 0.1697 1.0
C C16 2 0.1274 0.0235 0.3901 1.0
C C17 2 0.2467 0.3425 0.9796 1.0
C C18 2 0.2662 0.0981 0.3431 1.0
C C19 2 0.3352 0.3305 0.1112 1.0
C C20 2 0.3429 0.2873 0.3489 1.0
N N21 2 0.2074 0.7625 0.9957 1.0
N N22 2 0.2456 0.2954 0.2040 1.0
Cl Cl23 2 0.1604 0.4495 0.6269 1.0
Cl Cl24 2 0.3156 0.9547 0.7183 1.0
Cl Cl25 2 0.3223 0.7146 0.3569 1.0
]
|
[0.274,0.5,0.372,0.411,0.287,0.531,0.242,0.109,0.442,0.275,0.419,0.397,0.564,0.372,0.492,0.368,0.179,0.666,0.457,0.342,1.0,0.614,0.52,0.472,0.436,0.422,0.398,0.381,0.377,0.372,0.365,0.35,0.343,0.336,0.329,0.323,0.32,0.305,0.296,0.288]
|
COD
|
2215158
|
C22H17NS2
|
data_[H102C132S12N6]
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 [P-1]
_cell_length_a [13.8260]
_cell_length_b [14.4360]
_cell_length_c [15.5250]
_cell_angle_alpha [70.6740]
_cell_angle_beta [69.2060]
_cell_angle_gamma [87.8500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C22S2N]
_chemical_formula_sum '[H102 C132 S12 N6]'
_cell_volume [2722.3405]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0116 0.7402 0.3855 1.0
H H1 2 0.0127 0.6261 0.8453 1.0
H H2 2 0.0199 0.1214 0.8429 0.694
H H3 2 0.0230 0.7427 0.8087 1.0
H H4 2 0.0422 0.7301 0.0195 1.0
H H5 2 0.0525 0.8932 0.5619 1.0
H H6 2 0.0632 0.6950 0.6817 1.0
H H7 2 0.0658 0.1488 0.0471 1.0
H H8 2 0.0722 0.0749 0.3097 1.0
H H9 2 0.0839 0.2050 0.4348 1.0
H H10 2 0.0979 0.6046 0.1239 1.0
H H11 2 0.1056 0.4824 0.9052 1.0
H H12 2 0.1218 0.1327 0.6790 1.0
H H13 2 0.1301 0.2713 0.3240 1.0
H H14 2 0.1432 0.6270 0.7158 1.0
H H15 2 0.1520 0.8890 0.0210 1.0
H H16 2 0.1528 0.3188 0.4761 1.0
H H17 2 0.1553 0.8831 0.7501 1.0
H H18 2 0.1597 0.4849 0.2254 1.0
H H19 2 0.1639 0.7419 0.6814 1.0
H H20 2 0.1664 0.7418 0.2636 1.0
H H21 2 0.1693 0.4096 0.6529 1.0
H H22 2 0.1811 0.3685 0.9989 1.0
H H23 2 0.1919 0.9114 0.4070 1.0
H H24 2 0.2018 0.3845 0.3654 1.0
H H25 2 0.2045 0.2223 0.3790 1.0
H H26 2 0.2292 0.1465 0.9329 1.0
H H27 2 0.2312 0.0228 0.1986 0.306
H H28 2 0.2447 0.7924 0.5159 1.0
H H29 2 0.2463 0.2299 0.0934 0.258
H H30 2 0.2547 0.5221 0.4511 1.0
H H31 2 0.2636 0.0006 0.7491 1.0
H H32 2 0.2900 0.9640 0.0400 1.0
H H33 2 0.3000 0.5110 0.7080 1.0
H H34 2 0.3011 0.7879 0.4104 1.0
H H35 2 0.3075 0.9541 0.3439 1.0
H H36 2 0.3083 0.7283 0.1277 1.0
H H37 2 0.3275 0.2192 0.5548 1.0
H H38 2 0.3542 0.5821 0.0046 1.0
H H39 2 0.3605 0.8364 0.4562 1.0
H H40 2 0.3640 0.1610 0.2060 1.0
H H41 2 0.3757 0.1315 0.7187 0.548
H H42 2 0.3796 0.6542 0.7346 0.69
H H43 2 0.3862 0.7932 0.9165 1.0
H H44 2 0.3960 0.5220 0.5330 1.0
H H45 2 0.4130 0.4700 0.1213 0.742
H H46 2 0.4160 0.9030 0.1300 1.0
H H47 2 0.4305 0.4080 0.8557 1.0
H H48 2 0.4405 0.8369 0.6612 1.0
H H49 2 0.4500 0.3020 0.2160 1.0
H H50 2 0.4561 0.3264 0.5801 0.31
H H51 2 0.4578 0.0369 0.3465 1.0
H H52 2 0.4910 0.7920 0.2370 1.0
H H53 2 0.4918 0.6968 0.0424 1.0
H H54 2 0.4935 0.0877 0.0770 0.452
C C55 2 0.0070 0.0402 0.3377 1.0
C C56 2 0.0119 0.0301 0.7005 1.0
C C57 2 0.0246 0.2599 0.9443 1.0
C C58 2 0.0308 0.4635 0.3484 1.0
C C59 2 0.0388 0.6281 0.4922 1.0
C C60 2 0.0420 0.3888 0.7762 1.0
C C61 2 0.0566 0.5771 0.1899 1.0
C C62 2 0.0596 0.6961 0.3986 1.0
C C63 2 0.0606 0.6849 0.8070 1.0
C C64 2 0.0669 0.9403 0.5855 1.0
C C65 2 0.0670 0.9558 0.2127 1.0
C C66 2 0.0685 0.5048 0.6154 1.0
C C67 2 0.0787 0.3118 0.8436 1.0
C C68 2 0.0880 0.1901 0.9821 1.0
C C69 2 0.0940 0.5054 0.2497 1.0
C C70 2 0.1041 0.4310 0.6772 1.0
C C71 2 0.1085 0.0841 0.6565 1.0
C C72 2 0.1113 0.6874 0.7150 1.0
C C73 2 0.1126 0.5630 0.5129 1.0
C C74 2 0.1401 0.2518 0.3855 1.0
C C75 2 0.1428 0.3390 0.4140 1.0
C C76 2 0.1501 0.9132 0.0715 1.0
C C77 2 0.1523 0.6968 0.3264 1.0
C C78 2 0.1549 0.5026 0.9250 1.0
C C79 2 0.1637 0.9928 0.5441 1.0
C C80 2 0.1801 0.1884 0.9181 1.0
C C81 2 0.1850 0.0655 0.5789 1.0
C C82 2 0.1852 0.6017 0.8983 1.0
C C83 2 0.2000 0.4352 0.9815 1.0
C C84 2 0.2015 0.8652 0.7828 1.0
C C85 2 0.2061 0.5653 0.4380 1.0
C C86 2 0.2071 0.7665 0.8335 1.0
C C87 2 0.2267 0.9560 0.0796 1.0
C C88 2 0.2275 0.6317 0.3436 1.0
C C89 2 0.2592 0.9218 0.4102 1.0
C C90 2 0.2610 0.6319 0.9272 1.0
C C91 2 0.2663 0.9346 0.7828 1.0
C C92 2 0.2733 0.4626 0.0142 1.0
C C93 2 0.2756 0.7387 0.8844 1.0
C C94 2 0.2909 0.1060 0.5197 1.0
C C95 2 0.2944 0.8265 0.4517 1.0
C C96 2 0.3045 0.5623 0.9852 1.0
C C97 2 0.3159 0.3881 0.0791 1.0
C C98 2 0.3251 0.6342 0.2636 1.0
C C99 2 0.3289 0.0537 0.4539 1.0
C C100 2 0.3370 0.9096 0.8321 1.0
C C101 2 0.3405 0.8109 0.8831 1.0
C C102 2 0.3508 0.6895 0.1573 1.0
C C103 2 0.3530 0.1835 0.5127 1.0
C C104 2 0.3586 0.2338 0.1768 1.0
C C105 2 0.3597 0.5652 0.6472 1.0
C C106 2 0.4048 0.5678 0.5558 1.0
C C107 2 0.4050 0.9885 0.8272 1.0
C C108 2 0.4069 0.3091 0.1812 1.0
C C109 2 0.4311 0.0740 0.3871 1.0
C C110 2 0.4534 0.2082 0.4425 1.0
C C111 2 0.4571 0.6694 0.1098 1.0
C C112 2 0.4697 0.9184 0.1512 1.0
C C113 2 0.4823 0.7047 0.5730 1.0
C C114 2 0.4911 0.1496 0.3828 1.0
C C115 2 0.4915 0.1447 0.7893 1.0
C C116 2 0.4976 0.3902 0.8324 1.0
S S117 2 0.3874 0.4092 0.1259 0.258
C C118 2 0.3874 0.4092 0.1259 0.742
S S119 2 0.0434 0.9063 0.1499 0.306
C C120 2 0.0434 0.9063 0.1499 0.694
S S121 2 0.3993 0.6444 0.6746 0.31
C C122 2 0.3993 0.6444 0.6746 0.69
S S123 2 0.4103 0.1013 0.7609 0.452
C C124 2 0.4103 0.1013 0.7609 0.548
S S125 2 0.4892 0.9695 0.8838 0.548
C C126 2 0.4892 0.9695 0.8838 0.452
S S127 2 0.4987 0.6566 0.4847 0.69
C C128 2 0.4987 0.6566 0.4847 0.31
S S129 2 0.1935 0.9926 0.1745 0.694
C C130 2 0.1935 0.9926 0.1745 0.306
S S131 2 0.2876 0.2658 0.1095 0.742
C C132 2 0.2876 0.2658 0.1095 0.258
S S133 2 0.1993 0.2715 0.8052 1.0
S S134 2 0.4253 0.5703 0.2868 1.0
N N135 2 0.0485 0.3900 0.4230 1.0
N N136 2 0.1517 0.6837 0.8433 1.0
N N137 2 0.2511 0.9868 0.4680 1.0
]
|
[0.196,0.238,0.198,0.261,0.311,0.244,0.36,0.246,0.191,0.246,0.302,0.217,0.204,0.182,0.218,0.25,0.216,0.216,0.242,0.191,1.0,0.971,0.95,0.898,0.719,0.693,0.678,0.569,0.561,0.544,0.534,0.512,0.498,0.425,0.391,0.368,0.338,0.337,0.293,0.288]
|
COD
|
2104802
|
C21H26N2
|
data_[H312C252N24]
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 [14.9437]
_cell_length_b [33.2590]
_cell_length_c [10.7536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C21N2]
_chemical_formula_sum '[H312 C252 N24]'
_cell_volume [5169.4228]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0033 0.6540 0.8496 1.0
H H1 4 0.0074 0.1802 0.3030 1.0
H H2 4 0.0153 0.5148 0.3407 1.0
H H3 4 0.0446 0.0160 0.6265 1.0
H H4 4 0.0592 0.6840 0.6601 1.0
H H5 4 0.0614 0.6205 0.5375 1.0
H H6 4 0.0617 0.1497 0.1124 1.0
H H7 4 0.0636 0.2130 0.9894 1.0
H H8 4 0.0763 0.5459 0.0233 1.0
H H9 4 0.0911 0.0299 0.4124 1.0
H H10 4 0.0920 0.6102 0.2137 1.0
H H11 4 0.0950 0.2253 0.6732 1.0
H H12 4 0.0981 0.6941 0.4509 1.0
H H13 4 0.0994 0.5626 0.7158 1.0
H H14 4 0.1063 0.1400 0.9044 1.0
H H15 4 0.1177 0.1825 0.5081 1.0
H H16 4 0.1179 0.6526 0.0478 1.0
H H17 4 0.1199 0.5168 0.5549 1.0
H H18 4 0.1399 0.0994 0.4786 1.0
H H19 4 0.1430 0.7359 0.0220 1.0
H H20 4 0.1459 0.0711 0.9822 1.0
H H21 4 0.1469 0.0090 0.3199 1.0
H H22 4 0.1550 0.6749 0.3566 1.0
H H23 4 0.1601 0.1567 0.8046 1.0
H H24 4 0.1677 0.5781 0.1844 1.0
H H25 4 0.1690 0.2432 0.1387 1.0
H H26 4 0.1758 0.5929 0.6770 1.0
H H27 4 0.2016 0.6230 0.2412 1.0
H H28 4 0.2031 0.2023 0.3617 1.0
H H29 4 0.2035 0.2125 0.6969 1.0
H H30 4 0.2044 0.5353 0.4047 1.0
H H31 4 0.2080 0.6307 0.9085 1.0
H H32 4 0.2084 0.5483 0.7402 1.0
H H33 4 0.2250 0.0268 0.6786 1.0
H H34 4 0.2327 0.2439 0.4451 1.0
H H35 4 0.2368 0.5764 0.4851 1.0
H H36 4 0.2369 0.5905 0.9954 1.0
H H37 4 0.2391 0.1308 0.1791 1.0
H H38 4 0.2398 0.7014 0.7215 1.0
H H39 4 0.2477 0.1111 0.5000 1.0
H H40 4 0.2508 0.0553 0.9975 1.0
H H41 4 0.2520 0.7230 0.0434 1.0
H H42 4 0.2703 0.2002 0.5089 1.0
H H43 4 0.2716 0.6344 0.0551 1.0
H H44 4 0.2718 0.5331 0.5492 1.0
H H45 4 0.2850 0.0151 0.8220 1.0
H H46 4 0.2959 0.1450 0.3203 1.0
H H47 4 0.2971 0.6877 0.8636 1.0
H H48 4 0.3231 0.5058 0.9188 1.0
H H49 4 0.3291 0.2116 0.2037 1.0
H H50 4 0.3312 0.6610 0.4563 1.0
H H51 4 0.3373 0.1671 0.8783 1.0
H H52 4 0.3404 0.5567 0.2632 1.0
H H53 4 0.3467 0.6008 0.8159 1.0
H H54 4 0.3827 0.2455 0.1341 1.0
H H55 4 0.3835 0.5509 0.1387 1.0
H H56 4 0.3839 0.1971 0.0942 1.0
H H57 4 0.3862 0.6301 0.7206 1.0
H H58 4 0.3870 0.0486 0.6599 1.0
H H59 4 0.3936 0.5814 0.7082 1.0
H H60 4 0.4024 0.1026 0.1830 1.0
H H61 4 0.4032 0.7285 0.7219 1.0
H H62 4 0.4081 0.5913 0.2282 1.0
H H63 4 0.4208 0.2317 0.4230 1.0
H H64 4 0.4393 0.1396 0.4733 1.0
H H65 4 0.4411 0.5492 0.4865 1.0
H H66 4 0.4446 0.6358 0.0104 1.0
H H67 4 0.4458 0.0401 0.9919 1.0
H H68 4 0.4469 0.5126 0.8200 1.0
H H69 4 0.4544 0.1657 0.7652 1.0
H H70 4 0.4559 0.6565 0.3583 1.0
H H71 4 0.4647 0.5107 0.3133 1.0
H H72 4 0.4653 0.7350 0.0466 1.0
H H73 4 0.4688 0.2327 0.8541 1.0
H H74 4 0.4723 0.1826 0.3053 1.0
H H75 4 0.4856 0.6667 0.9112 1.0
H H76 4 0.4892 0.0852 0.0440 1.0
H H77 4 0.4979 0.5790 0.9168 1.0
C C78 4 0.0007 0.0429 0.1492 1.0
C C79 4 0.0063 0.7082 0.1893 1.0
C C80 4 0.0068 0.1252 0.6452 1.0
C C81 4 0.0269 0.2290 0.9205 1.0
C C82 4 0.0270 0.6048 0.4666 1.0
C C83 4 0.0352 0.0436 0.6317 1.0
C C84 4 0.0363 0.5619 0.9571 1.0
C C85 4 0.0459 0.7115 0.6682 1.0
C C86 4 0.0462 0.1222 0.1223 1.0
C C87 4 0.0482 0.2304 0.4119 1.0
C C88 4 0.0516 0.5648 0.4546 1.0
C C89 4 0.0518 0.6032 0.9528 1.0
C C90 4 0.0751 0.0598 0.2392 1.0
C C91 4 0.0795 0.1072 0.7363 1.0
C C92 4 0.0802 0.7254 0.2800 1.0
C C93 4 0.0935 0.0659 0.7288 1.0
C C94 4 0.0975 0.1001 0.2258 1.0
C C95 4 0.1001 0.7338 0.7691 1.0
C C96 4 0.1304 0.0353 0.3521 1.0
C C97 4 0.1311 0.2108 0.5035 1.0
C C98 4 0.1326 0.6235 0.0457 1.0
C C99 4 0.1345 0.5455 0.5469 1.0
C C100 4 0.1371 0.7007 0.3909 1.0
C C101 4 0.1415 0.1320 0.8421 1.0
C C102 4 0.1499 0.6073 0.1830 1.0
C C103 4 0.1514 0.2278 0.6398 1.0
C C104 4 0.1563 0.5639 0.6813 1.0
C C105 4 0.1938 0.0980 0.4394 1.0
C C106 4 0.1972 0.0692 0.9378 1.0
C C107 4 0.1975 0.7365 0.9816 1.0
C C108 4 0.2166 0.2146 0.4503 1.0
C C109 4 0.2193 0.5478 0.4916 1.0
C C110 4 0.2199 0.6194 0.9969 1.0
C C111 4 0.2469 0.0369 0.7693 1.0
C C112 4 0.2564 0.1232 0.2717 1.0
C C113 4 0.2579 0.7096 0.8140 1.0
C C114 4 0.2892 0.0525 0.3587 1.0
C C115 4 0.2934 0.1083 0.8370 1.0
C C116 4 0.2942 0.7196 0.3980 1.0
C C117 4 0.3069 0.0736 0.7708 1.0
C C118 4 0.3116 0.0844 0.2876 1.0
C C119 4 0.3145 0.7479 0.8272 1.0
C C120 4 0.3393 0.0170 0.3695 1.0
C C121 4 0.3464 0.6845 0.4076 1.0
C C122 4 0.3476 0.1421 0.8332 1.0
C C123 4 0.3768 0.0734 0.7055 1.0
C C124 4 0.3850 0.2167 0.1677 1.0
C C125 4 0.3860 0.0801 0.2314 1.0
C C126 4 0.3887 0.7488 0.2703 1.0
C C127 4 0.3957 0.5616 0.2287 1.0
C C128 4 0.3961 0.6042 0.7693 1.0
C C129 4 0.4120 0.0132 0.3117 1.0
C C130 4 0.4160 0.1411 0.7668 1.0
C C131 4 0.4191 0.6820 0.3502 1.0
C C132 4 0.4322 0.1065 0.7024 1.0
C C133 4 0.4371 0.0447 0.2421 1.0
C C134 4 0.4423 0.7143 0.2809 1.0
C C135 4 0.4734 0.2106 0.2733 1.0
C C136 4 0.4745 0.2385 0.3852 1.0
C C137 4 0.4799 0.5403 0.3137 1.0
C C138 4 0.4909 0.6049 0.8664 1.0
C C139 4 0.4959 0.6395 0.9611 1.0
C C140 4 0.4980 0.5549 0.4525 1.0
N N141 4 0.1659 0.0452 0.8201 1.0
N N142 4 0.1713 0.1199 0.3174 1.0
N N143 4 0.1736 0.7139 0.8605 1.0
N N144 4 0.2160 0.0558 0.4227 1.0
N N145 4 0.2213 0.7216 0.4628 1.0
N N146 4 0.2254 0.1099 0.9106 1.0
]
|
[0.414,0.111,0.249,0.6,0.451,0.391,0.312,0.883,0.247,0.32,0.411,0.388,0.396,0.059,0.697,0.862,0.292,0.211,0.652,0.631,1.0,0.973,0.907,0.893,0.751,0.646,0.426,0.424,0.423,0.416,0.373,0.301,0.277,0.26,0.243,0.238,0.19,0.178,0.17,0.151]
|
COD
|
2208638
|
C17H12F6OS2
|
data_[H48C68S8O4F24]
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 [17.1836]
_cell_length_b [8.8408]
_cell_length_c [11.6536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C17S2OF6]
_chemical_formula_sum '[H48 C68 S8 O4 F24]'
_cell_volume [1767.3665]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0007 0.7436 0.2191 1.0
H H1 4 0.0198 0.6139 0.7957 1.0
H H2 4 0.0458 0.1057 0.8034 1.0
H H3 4 0.1149 0.1000 0.1934 1.0
H H4 4 0.1476 0.6730 0.3036 1.0
H H5 4 0.1974 0.5248 0.3170 1.0
H H6 4 0.2306 0.6778 0.3670 1.0
H H7 4 0.2697 0.6771 0.6409 1.0
H H8 4 0.3064 0.5282 0.6934 1.0
H H9 4 0.3536 0.6800 0.7017 1.0
H H10 4 0.3906 0.1024 0.8183 1.0
H H11 4 0.4957 0.5597 0.2315 1.0
C C12 4 0.0042 0.6480 0.7196 1.0
C C13 4 0.0661 0.5957 0.6333 1.0
C C14 4 0.1135 0.0277 0.1353 1.0
C C15 4 0.1486 0.5855 0.4656 1.0
C C16 4 0.1609 0.0347 0.0384 1.0
C C17 4 0.1843 0.6182 0.3531 1.0
C C18 4 0.1851 0.1788 0.5327 1.0
C C19 4 0.2138 0.1613 0.0202 1.0
C C20 4 0.2511 0.0781 0.5155 0.65
C C21 4 0.2530 0.0800 0.4892 0.35
C C22 4 0.2871 0.1611 0.9874 1.0
C C23 4 0.3137 0.1796 0.4629 1.0
C C24 4 0.3172 0.6211 0.6547 1.0
C C25 4 0.3412 0.0343 0.9699 1.0
C C26 4 0.3516 0.5863 0.5419 1.0
C C27 4 0.3899 0.0279 0.8746 1.0
C C28 4 0.4344 0.5972 0.3749 1.0
C C29 4 0.4878 0.6299 0.2892 1.0
S S30 4 0.0799 0.7050 0.5149 1.0
S S31 4 0.4201 0.7088 0.4919 1.0
O O32 4 0.4775 0.2470 0.2089 1.0
F F33 4 0.1296 0.1498 0.4434 0.65
F F34 4 0.1530 0.1444 0.6282 0.65
F F35 4 0.2406 0.5466 0.9505 0.65
F F36 4 0.2884 0.0314 0.6137 0.65
F F37 4 0.3289 0.1549 0.3552 0.65
F F38 4 0.3768 0.1466 0.5338 0.65
F F39 4 0.1101 0.1525 0.5164 0.35
F F40 4 0.1891 0.1640 0.6511 0.35
F F41 4 0.2136 0.0281 0.3944 0.35
F F42 4 0.2558 0.5370 0.0633 0.35
F F43 4 0.2980 0.1630 0.3464 0.35
F F44 4 0.3898 0.1560 0.4768 0.35
]
|
[0.115,0.369,0.251,0.213,0.469,0.385,0.531,0.466,0.712,0.348,0.595,0.738,0.492,0.423,0.504,0.347,0.446,0.247,0.295,0.281,1.0,0.717,0.587,0.529,0.496,0.446,0.378,0.321,0.263,0.237,0.207,0.203,0.182,0.18,0.179,0.17,0.165,0.16,0.157,0.153]
|
COD
|
2209415
|
C23H29N3O8SZn
|
data_[Zn8H232C184S8N24O64]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.9180]
_cell_length_b [28.1160]
_cell_length_c [16.9330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnH29C23SN3O8]
_chemical_formula_sum '[Zn8 H232 C184 S8 N24 O64]'
_cell_volume [5197.9313]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.2277 0.6106 0.8097 1.0
H H1 8 0.0018 0.2490 0.6101 1.0
H H2 8 0.0230 0.0655 0.0000 1.0
H H3 8 0.0344 0.6872 0.2662 1.0
H H4 8 0.0352 0.6020 0.2793 1.0
H H5 8 0.0373 0.7385 0.6211 1.0
H H6 8 0.0425 0.5295 0.1212 1.0
H H7 8 0.0447 0.5347 0.3856 1.0
H H8 8 0.0449 0.5442 0.8890 1.0
H H9 8 0.0499 0.0789 0.8216 1.0
H H10 8 0.0514 0.0980 0.7528 1.0
H H11 8 0.0645 0.1675 0.8873 1.0
H H12 8 0.0657 0.6863 0.1762 1.0
H H13 8 0.0798 0.5994 0.1916 1.0
H H14 8 0.1007 0.1378 0.3491 1.0
H H15 8 0.1245 0.6957 0.4485 1.0
H H16 8 0.1426 0.1413 0.2606 1.0
H H17 8 0.1564 0.5002 0.3952 1.0
H H18 8 0.1688 0.6072 0.6549 1.0
H H19 8 0.1722 0.0548 0.1924 1.0
H H20 8 0.1774 0.5525 0.3662 1.0
H H21 8 0.1830 0.0684 0.4955 1.0
H H22 8 0.1911 0.7100 0.7373 1.0
H H23 8 0.1967 0.1998 0.0581 1.0
H H24 8 0.1990 0.0130 0.4956 1.0
H H25 8 0.2097 0.2188 0.2219 1.0
H H26 8 0.2241 0.2204 0.5330 1.0
H H27 8 0.2286 0.1315 0.6662 1.0
H H28 8 0.2376 0.0428 0.5698 1.0
H H29 8 0.2438 0.0191 0.7093 1.0
C C30 8 0.0011 0.1575 0.6156 1.0
C C31 8 0.0013 0.1866 0.2863 1.0
C C32 8 0.0077 0.5987 0.2251 1.0
C C33 8 0.0174 0.0202 0.3429 1.0
C C34 8 0.0321 0.2334 0.8483 1.0
C C35 8 0.0531 0.0508 0.2838 1.0
C C36 8 0.0532 0.5624 0.5241 1.0
C C37 8 0.0617 0.7387 0.9223 1.0
C C38 8 0.0707 0.5241 0.8487 1.0
C C39 8 0.0718 0.1407 0.2951 1.0
C C40 8 0.0728 0.2320 0.2979 1.0
C C41 8 0.0791 0.6904 0.9330 1.0
C C42 8 0.0945 0.1907 0.8533 1.0
C C43 8 0.1295 0.5325 0.4002 1.0
C C44 8 0.1358 0.7280 0.4584 1.0
C C45 8 0.1446 0.0352 0.2330 1.0
C C46 8 0.1698 0.6759 0.9853 1.0
C C47 8 0.1780 0.2415 0.2562 1.0
C C48 8 0.1941 0.5094 0.7433 1.0
C C49 8 0.2258 0.7427 0.5085 1.0
C C50 8 0.2335 0.0426 0.5132 1.0
C C51 8 0.2369 0.2154 0.7653 1.0
C C52 8 0.2428 0.7096 0.0230 1.0
S S53 8 0.2010 0.6144 0.0023 1.0
N N54 8 0.1442 0.5479 0.4809 1.0
N N55 8 0.1577 0.5397 0.7994 1.0
N N56 8 0.1942 0.1812 0.8127 1.0
O O57 8 0.0490 0.6318 0.8321 1.0
O O58 8 0.0608 0.5723 0.5934 1.0
O O59 8 0.0846 0.5916 0.0107 1.0
O O60 8 0.0955 0.0837 0.7840 1.0
O O61 8 0.1123 0.1605 0.6049 1.0
O O62 8 0.2088 0.6220 0.6878 1.0
O O63 8 0.2215 0.1117 0.0708 1.0
O O64 8 0.2327 0.0985 0.9311 1.0
]
|
[0.114,0.364,0.501,0.383,0.369,0.21,0.304,0.469,0.163,0.128,0.373,0.233,0.305,0.218,0.189,0.441,0.997,0.472,0.453,0.14,1.0,0.92,0.868,0.787,0.68,0.618,0.614,0.582,0.569,0.558,0.528,0.515,0.512,0.504,0.501,0.469,0.451,0.423,0.419,0.419]
|
COD
|
2017224
|
C24H29N3O3
|
data_[H58C48N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.8268]
_cell_length_b [11.6521]
_cell_length_c [10.3831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H29C24(NO)3]
_chemical_formula_sum '[H58 C48 N6 O6]'
_cell_volume [1065.6269]
_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 0.0017 0.2506 0.2882 1.0
H H1 2 0.0029 0.6691 0.3832 1.0
H H2 2 0.0120 0.5518 0.1881 1.0
H H3 2 0.0164 0.4226 0.7856 1.0
H H4 2 0.0623 0.1336 0.4822 1.0
H H5 2 0.0694 0.2911 0.7782 1.0
H H6 2 0.0796 0.1718 0.9716 1.0
H H7 2 0.0924 0.8673 0.7015 1.0
H H8 2 0.1157 0.6235 0.4989 1.0
H H9 2 0.1234 0.5516 0.0725 1.0
H H10 2 0.1266 0.4470 0.1726 1.0
H H11 2 0.1637 0.8395 0.3684 1.0
H H12 2 0.1761 0.7462 0.6901 1.0
H H13 2 0.1910 0.9237 0.4895 1.0
H H14 2 0.2125 0.5602 0.8215 1.0
H H15 2 0.2635 0.7929 0.9307 1.0
H H16 2 0.2661 0.2695 0.0965 1.0
H H17 2 0.2737 0.8015 0.4895 1.0
H H18 2 0.3083 0.1529 0.7747 1.0
H H19 2 0.3205 0.6949 0.0304 1.0
H H20 2 0.3535 0.2194 0.5697 1.0
H H21 2 0.3637 0.5243 0.9048 1.0
H H22 2 0.3933 0.3952 0.2648 1.0
H H23 2 0.4246 0.8050 0.0096 1.0
H H24 2 0.4330 0.9331 0.3532 1.0
H H25 2 0.4334 0.9911 0.8563 1.0
H H26 2 0.4414 0.1712 0.2289 1.0
H H27 2 0.4659 0.6296 0.5495 1.0
H H28 2 0.4892 0.8659 0.2305 1.0
C C29 2 0.0237 0.6683 0.4771 1.0
C C30 2 0.0462 0.7893 0.5251 1.0
C C31 2 0.0616 0.5035 0.1260 1.0
C C32 2 0.0813 0.7882 0.6699 1.0
C C33 2 0.0949 0.3576 0.5109 1.0
C C34 2 0.1027 0.3716 0.7690 1.0
C C35 2 0.1510 0.0121 0.0250 1.0
C C36 2 0.1515 0.3914 0.6361 1.0
C C37 2 0.1532 0.1304 0.0238 1.0
C C38 2 0.1807 0.8434 0.4625 1.0
C C39 2 0.2578 0.9524 0.1048 1.0
C C40 2 0.2630 0.1881 0.0990 1.0
C C41 2 0.2809 0.4492 0.6175 1.0
C C42 2 0.2934 0.5015 0.8311 1.0
C C43 2 0.3200 0.7777 0.0133 1.0
C C44 2 0.3664 0.0108 0.1812 1.0
C C45 2 0.3675 0.1298 0.1770 1.0
C C46 2 0.3790 0.1144 0.7248 1.0
C C47 2 0.4071 0.1545 0.6041 1.0
C C48 2 0.4128 0.5039 0.4180 1.0
C C49 2 0.4432 0.4622 0.2981 1.0
C C50 2 0.4534 0.0187 0.7730 1.0
C C51 2 0.4757 0.9430 0.2680 1.0
C C52 2 0.4874 0.6006 0.4672 1.0
N N53 2 0.1865 0.3913 0.4230 1.0
N N54 2 0.3022 0.4490 0.4889 1.0
N N55 2 0.3762 0.5000 0.7145 1.0
O O56 2 0.0511 0.9453 0.9544 1.0
O O57 2 0.2274 0.3952 0.8591 1.0
O O58 2 0.2497 0.8356 0.1134 1.0
]
|
[0.203,0.315,0.35,0.227,0.293,0.242,0.316,0.263,0.239,0.231,0.411,0.252,0.8,0.173,0.639,0.284,0.278,0.378,0.194,0.462,1.0,0.65,0.566,0.532,0.51,0.503,0.394,0.378,0.361,0.354,0.343,0.315,0.279,0.268,0.255,0.247,0.243,0.241,0.238,0.237]
|
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