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
|
2217056
|
C7H4Br2O3
|
data_[H32C56Br16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7700]
_cell_length_b [11.0820]
_cell_length_c [14.8790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C7Br2O3]
_chemical_formula_sum '[H32 C56 Br16 O24]'
_cell_volume [1710.3874]
_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 0.0578 0.2005 0.6659 1.0
H H1 8 0.1651 0.2410 0.1960 1.0
H H2 8 0.1712 0.1172 0.4654 1.0
H H3 8 0.2125 0.3536 0.9781 1.0
C C4 8 0.0092 0.1959 0.3885 1.0
C C5 8 0.0523 0.0171 0.8998 1.0
C C6 8 0.0694 0.0390 0.6614 1.0
C C7 8 0.0907 0.1018 0.4246 1.0
C C8 8 0.1110 0.1766 0.1720 1.0
C C9 8 0.1390 0.1185 0.9393 1.0
C C10 8 0.1491 0.0593 0.1960 1.0
Br Br11 8 0.0644 0.3558 0.4260 1.0
Br Br12 8 0.1857 0.4702 0.7229 1.0
O O13 8 0.1105 0.2248 0.9197 1.0
O O14 8 0.1134 0.1506 0.6891 1.0
O O15 8 0.2480 0.0861 0.9980 1.0
]
|
[0.342,0.481,0.712,0.481,0.581,0.366,0.319,0.366,0.588,0.581,0.676,0.817,0.319,0.405,0.567,0.523,0.418,0.553,0.318,0.384,1.0,0.199,0.195,0.189,0.184,0.174,0.173,0.165,0.138,0.135,0.121,0.12,0.12,0.115,0.108,0.102,0.101,0.099,0.096,0.095]
|
COD
|
2214713
|
C15H22CuN2O11
|
data_[Cu2H44C30N4O22]
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 [7.5260]
_cell_length_b [11.7810]
_cell_length_c [12.7230]
_cell_angle_alpha [111.7010]
_cell_angle_beta [99.2700]
_cell_angle_gamma [106.2190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH22C15N2O11]
_chemical_formula_sum '[Cu2 H44 C30 N4 O22]'
_cell_volume [961.2046]
_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 0.0867 0.8114 0.6633 1.0
H H1 2 0.0480 0.5450 0.3880 1.0
H H2 2 0.1380 0.6618 0.3850 1.0
H H3 2 0.1530 0.1550 0.1830 1.0
H H4 2 0.1530 0.2750 0.2050 1.0
H H5 2 0.2161 0.3259 0.0289 1.0
H H6 2 0.2235 0.5019 0.8479 1.0
H H7 2 0.2296 0.1188 0.9712 1.0
H H8 2 0.2323 0.3003 0.7059 1.0
H H9 2 0.2447 0.5246 0.0746 1.0
H H10 2 0.2450 0.9150 0.4750 1.0
H H11 2 0.2491 0.6991 0.8928 1.0
H H12 2 0.2506 0.0948 0.6541 1.0
H H13 2 0.2580 0.4970 0.2760 1.0
H H14 2 0.2656 0.7348 0.2223 1.0
H H15 2 0.2880 0.6700 0.6590 1.0
H H16 2 0.2959 0.9188 0.9585 1.0
H H17 2 0.3059 0.9539 0.2818 1.0
H H18 2 0.3830 0.8610 0.4900 1.0
H H19 2 0.3874 0.3089 0.4076 1.0
H H20 2 0.3990 0.8020 0.7460 1.0
H H21 2 0.4270 0.4610 0.2820 1.0
H H22 2 0.4760 0.3409 0.5425 1.0
C C23 2 0.2247 0.2804 0.9519 1.0
C C24 2 0.2283 0.3391 0.8746 1.0
C C25 2 0.2314 0.4725 0.9081 1.0
C C26 2 0.2334 0.1579 0.9179 1.0
C C27 2 0.2349 0.2655 0.7624 1.0
C C28 2 0.2444 0.5558 0.0156 1.0
C C29 2 0.2451 0.1434 0.7312 1.0
C C30 2 0.2454 0.3987 0.5171 1.0
C C31 2 0.2471 0.1632 0.4510 1.0
C C32 2 0.2583 0.6916 0.0509 1.0
C C33 2 0.2640 0.7503 0.9737 1.0
C C34 2 0.2728 0.7710 0.1669 1.0
C C35 2 0.2907 0.8806 0.0125 1.0
C C36 2 0.2975 0.9014 0.2024 1.0
C C37 2 0.3532 0.3063 0.4789 1.0
N N38 2 0.2473 0.0927 0.8098 1.0
N N39 2 0.3096 0.9550 0.1263 1.0
O O40 2 0.0695 0.1079 0.3952 1.0
O O41 2 0.0721 0.3647 0.4567 1.0
O O42 2 0.0726 0.1970 0.1937 1.0
O O43 2 0.1024 0.5774 0.3462 1.0
O O44 2 0.2624 0.8489 0.4786 1.0
O O45 2 0.2763 0.9792 0.7845 1.0
O O46 2 0.2857 0.7439 0.7071 1.0
O O47 2 0.3153 0.4471 0.2385 1.0
O O48 2 0.3333 0.5066 0.6053 1.0
O O49 2 0.3436 0.1049 0.4829 1.0
O O50 2 0.3440 0.0829 0.1626 1.0
]
|
[0.254,0.287,0.158,0.294,0.336,0.338,0.274,0.438,0.384,0.519,0.458,0.298,0.44,0.292,0.518,0.35,0.519,0.331,0.51,0.563,1.0,0.929,0.737,0.601,0.537,0.51,0.391,0.314,0.308,0.301,0.281,0.276,0.265,0.264,0.263,0.253,0.253,0.252,0.229,0.228]
|
COD
|
2226647
|
C13H11NO3
|
data_[H88C104N8O24]
loop_
_atom_type_symbol
_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 [11.0480]
_cell_length_b [8.1870]
_cell_length_c [22.8580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C13NO3]
_chemical_formula_sum '[H88 C104 N8 O24]'
_cell_volume [2020.4920]
_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 0.0490 0.1920 0.2044 1.0
H H1 8 0.0643 0.2540 0.5512 1.0
H H2 8 0.0660 0.1110 0.0268 1.0
H H3 8 0.0870 0.2550 0.8234 1.0
H H4 8 0.1010 0.5950 0.8290 1.0
H H5 8 0.1370 0.1140 0.7400 1.0
H H6 8 0.1437 0.3090 0.6478 1.0
H H7 8 0.1610 0.7080 0.4314 1.0
H H8 8 0.2120 0.0010 0.1133 1.0
H H9 8 0.2130 0.4840 0.5165 1.0
H H10 8 0.2270 0.3930 0.7447 1.0
C C11 8 0.0203 0.2222 0.1598 1.0
C C12 8 0.0309 0.1708 0.0578 1.0
C C13 8 0.0581 0.2946 0.4608 1.0
C C14 8 0.0651 0.3443 0.3573 1.0
C C15 8 0.0693 0.1342 0.1173 1.0
C C16 8 0.0984 0.3238 0.5234 1.0
C C17 8 0.1080 0.3850 0.4182 1.0
C C18 8 0.1407 0.1624 0.8288 1.0
C C19 8 0.1712 0.0824 0.7806 1.0
C C20 8 0.1914 0.1115 0.8867 1.0
C C21 8 0.1974 0.3972 0.6528 1.0
C C22 8 0.2280 0.4782 0.6045 1.0
C C23 8 0.2477 0.4510 0.7104 1.0
N N24 8 0.1813 0.4340 0.5443 1.0
O O25 8 0.1530 0.0139 0.1378 1.0
O O26 8 0.1635 0.1825 0.9360 1.0
O O27 8 0.1918 0.5007 0.9350 1.0
]
|
[0.5,0.361,0.438,0.511,0.802,0.176,0.437,0.444,0.448,0.441,0.088,0.593,0.597,0.197,0.537,0.219,0.305,0.546,0.805,0.433,1.0,0.913,0.867,0.832,0.684,0.512,0.483,0.412,0.368,0.363,0.318,0.312,0.228,0.221,0.216,0.206,0.182,0.176,0.171,0.163]
|
COD
|
2234296
|
C12H15N3O2
|
data_[H60C48N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1507]
_cell_length_b [16.7258]
_cell_length_c [9.2967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C12N3O2]
_chemical_formula_sum '[H60 C48 N12 O8]'
_cell_volume [1253.9431]
_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 0.0250 0.2487 0.4980 1.0
H H1 4 0.0446 0.0476 0.6349 1.0
H H2 4 0.0550 0.6865 0.6180 1.0
H H3 4 0.2283 0.1207 0.7915 1.0
H H4 4 0.2739 0.5551 0.5893 1.0
H H5 4 0.2868 0.5868 0.9052 0.269
H H6 4 0.3017 0.1542 0.5127 0.269
H H7 4 0.3265 0.2316 0.4230 0.269
H H8 4 0.3283 0.2156 0.4350 0.731
H H9 4 0.3428 0.0703 0.0118 1.0
H H10 4 0.3597 0.6491 0.8057 0.269
H H11 4 0.3671 0.5853 0.1633 1.0
H H12 4 0.3828 0.2304 0.5915 0.269
H H13 4 0.4031 0.5608 0.9135 0.731
H H14 4 0.4090 0.0849 0.5581 0.731
H H15 4 0.4304 0.6651 0.2407 1.0
H H16 4 0.4419 0.2399 0.0604 0.731
H H17 4 0.4422 0.1030 0.3044 1.0
H H18 4 0.4676 0.2265 0.8983 0.731
H H19 4 0.4703 0.6275 0.8187 0.731
H H20 4 0.4705 0.5786 0.8756 0.269
C C21 4 0.0475 0.5494 0.2695 1.0
C C22 4 0.0640 0.7109 0.5249 1.0
C C23 4 0.0898 0.0271 0.7249 1.0
C C24 4 0.1150 0.5792 0.4034 1.0
C C25 4 0.1986 0.0697 0.8178 1.0
C C26 4 0.2279 0.5353 0.4989 1.0
C C27 4 0.2642 0.6973 0.9734 0.731
C C28 4 0.2672 0.0392 0.9516 1.0
C C29 4 0.3453 0.7404 0.0306 0.269
C C30 4 0.3729 0.1992 0.5041 0.269
C C31 4 0.3845 0.6157 0.8900 0.269
C C32 4 0.4383 0.2352 0.4670 0.731
C C33 4 0.4420 0.6671 0.0216 1.0
C C34 4 0.4501 0.6264 0.1689 1.0
C C35 4 0.4801 0.6043 0.9141 0.731
N N36 4 0.0456 0.6531 0.4089 1.0
N N37 4 0.0594 0.1056 0.3004 1.0
N N38 4 0.0597 0.1673 0.2158 1.0
O O39 4 0.1680 0.6705 0.8775 0.731
O O40 4 0.1824 0.7270 0.9914 0.269
O O41 4 0.2265 0.7409 0.5551 0.731
O O42 4 0.3972 0.6944 0.5729 0.269
]
|
[0.169,0.334,0.308,0.272,0.191,0.383,0.183,0.245,0.174,0.26,0.117,0.122,0.537,0.329,0.452,0.279,0.269,0.245,0.463,0.406,1.0,0.948,0.928,0.821,0.819,0.736,0.662,0.571,0.42,0.389,0.384,0.383,0.351,0.351,0.325,0.312,0.262,0.25,0.224,0.216]
|
COD
|
2235480
|
C11H9NO3
|
data_[H36C44N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7018]
_cell_length_b [10.2689]
_cell_length_c [7.4695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C11NO3]
_chemical_formula_sum '[H36 C44 N4 O12]'
_cell_volume [956.1550]
_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 0.0208 0.1816 0.3129 1.0
H H1 4 0.0840 0.6361 0.6280 1.0
H H2 4 0.1430 0.1080 0.0645 1.0
H H3 4 0.2142 0.2173 0.1733 1.0
H H4 4 0.2684 0.0956 0.1022 1.0
H H5 4 0.3800 0.2014 0.3478 1.0
H H6 4 0.3818 0.5633 0.3465 1.0
H H7 4 0.4729 0.5692 0.6662 1.0
H H8 4 0.4750 0.6999 0.9146 1.0
C C9 4 0.0485 0.6775 0.1639 1.0
C C10 4 0.1053 0.7228 0.6297 1.0
C C11 4 0.1114 0.5576 0.1598 1.0
C C12 4 0.2079 0.1254 0.1507 1.0
C C13 4 0.2092 0.7296 0.0941 1.0
C C14 4 0.2935 0.0671 0.4524 1.0
C C15 4 0.2949 0.5113 0.1042 1.0
C C16 4 0.3800 0.1471 0.4475 1.0
C C17 4 0.3815 0.5103 0.2455 1.0
C C18 4 0.4665 0.1464 0.5903 1.0
C C19 4 0.4681 0.0688 0.7383 1.0
N N20 4 0.2070 0.5954 0.1125 1.0
O O21 4 0.0885 0.0521 0.6941 1.0
O O22 4 0.2050 0.0588 0.3173 1.0
O O23 4 0.2820 0.7087 0.5549 1.0
]
|
[0.226,0.33,0.339,0.124,0.32,0.413,0.185,0.27,0.443,0.187,0.249,0.396,0.323,0.246,0.724,0.287,0.494,0.684,0.575,0.239,1.0,0.888,0.876,0.634,0.464,0.447,0.369,0.347,0.311,0.29,0.286,0.282,0.256,0.243,0.241,0.227,0.219,0.204,0.193,0.189]
|
COD
|
2202055
|
C20H19NO3
|
data_[H76C80N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5206]
_cell_length_b [14.7738]
_cell_length_c [14.6958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C20NO3]
_chemical_formula_sum '[H76 C80 N4 O12]'
_cell_volume [1602.2549]
_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 0.0041 0.0281 0.6275 1.0
H H1 4 0.0272 0.7111 0.0931 1.0
H H2 4 0.0639 0.0462 0.0939 1.0
H H3 4 0.0967 0.1516 0.1039 1.0
H H4 4 0.1659 0.5626 0.7858 1.0
H H5 4 0.1917 0.0592 0.0058 1.0
H H6 4 0.2008 0.6584 0.6796 1.0
H H7 4 0.2088 0.0775 0.6071 1.0
H H8 4 0.2126 0.6233 0.3955 1.0
H H9 4 0.2833 0.5803 0.0857 1.0
H H10 4 0.3203 0.6174 0.3479 1.0
H H11 4 0.3220 0.1382 0.0906 1.0
H H12 4 0.3571 0.5480 0.6485 1.0
H H13 4 0.3729 0.2109 0.6946 1.0
H H14 4 0.3964 0.6501 0.1905 1.0
H H15 4 0.4064 0.5798 0.4730 1.0
H H16 4 0.4253 0.6196 0.0125 1.0
H H17 4 0.4784 0.5141 0.8350 1.0
H H18 4 0.4877 0.5164 0.3240 1.0
C C19 4 0.0124 0.7487 0.1373 1.0
C C20 4 0.0305 0.1336 0.7282 1.0
C C21 4 0.0656 0.0821 0.6626 1.0
C C22 4 0.0955 0.6147 0.7537 1.0
C C23 4 0.1114 0.2283 0.3464 1.0
C C24 4 0.1155 0.6723 0.6892 1.0
C C25 4 0.1310 0.2139 0.7791 1.0
C C26 4 0.1557 0.0929 0.1271 1.0
C C27 4 0.1891 0.1119 0.6511 1.0
C C28 4 0.2413 0.1536 0.3874 1.0
C C29 4 0.2596 0.2445 0.7677 1.0
C C30 4 0.2659 0.0816 0.0858 1.0
C C31 4 0.2886 0.1929 0.7036 1.0
C C32 4 0.3307 0.6262 0.4166 1.0
C C33 4 0.3350 0.1650 0.3306 1.0
C C34 4 0.3626 0.7476 0.0258 1.0
C C35 4 0.4006 0.6091 0.1406 1.0
C C36 4 0.4059 0.0129 0.1711 1.0
C C37 4 0.4512 0.0399 0.2875 1.0
C C38 4 0.4552 0.6584 0.0768 1.0
N N39 4 0.2862 0.0852 0.2555 1.0
O O40 4 0.2588 0.7184 0.5362 1.0
O O41 4 0.2726 0.0914 0.4518 1.0
O O42 4 0.4107 0.7144 0.4673 1.0
]
|
[0.191,0.293,0.282,0.26,0.532,0.51,0.534,0.226,0.207,0.458,0.159,0.136,0.326,0.429,0.369,0.475,0.149,0.169,0.471,0.211,1.0,0.951,0.75,0.725,0.701,0.681,0.629,0.556,0.464,0.457,0.457,0.44,0.437,0.428,0.426,0.418,0.366,0.362,0.352,0.345]
|
COD
|
2210504
|
C11H11Cl2N3O2
|
data_[H44C44N12Cl8O8]
loop_
_atom_type_symbol
_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 [11.1149]
_cell_length_b [8.1943]
_cell_length_c [17.4216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C11N3(ClO)2]
_chemical_formula_sum '[H44 C44 N12 Cl8 O8]'
_cell_volume [1283.7415]
_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 0.0188 0.6955 0.9588 1.0
H H1 4 0.0912 0.1955 0.2954 1.0
H H2 4 0.1459 0.6065 0.3474 1.0
H H3 4 0.1702 0.1137 0.2523 1.0
H H4 4 0.1756 0.0488 0.6713 1.0
H H5 4 0.2400 0.6046 0.3047 1.0
H H6 4 0.2665 0.7278 0.5131 1.0
H H7 4 0.2684 0.1995 0.3542 1.0
H H8 4 0.2832 0.0161 0.8896 1.0
H H9 4 0.4051 0.6068 0.5560 1.0
H H10 4 0.4314 0.7001 0.0681 1.0
C C11 4 0.0765 0.1893 0.5535 1.0
C C12 4 0.1057 0.2330 0.9956 1.0
C C13 4 0.1787 0.1349 0.3106 1.0
C C14 4 0.1886 0.5243 0.8568 1.0
C C15 4 0.1903 0.1032 0.6293 1.0
C C16 4 0.2454 0.5927 0.3626 1.0
C C17 4 0.3279 0.0962 0.6442 1.0
C C18 4 0.3463 0.1799 0.5820 1.0
C C19 4 0.3482 0.7204 0.4336 1.0
C C20 4 0.3642 0.7131 0.5258 1.0
C C21 4 0.4840 0.1788 0.5881 1.0
N N22 4 0.2347 0.2339 0.0083 1.0
N N23 4 0.3135 0.6143 0.8904 1.0
N N24 4 0.4165 0.5676 0.8735 1.0
Cl Cl25 4 0.0378 0.6275 0.6031 1.0
Cl Cl26 4 0.4688 0.5133 0.2405 1.0
O O27 4 0.0935 0.5728 0.8660 1.0
O O28 4 0.4959 0.6978 0.4555 1.0
]
|
[0.233,0.372,0.284,0.371,0.474,0.373,0.279,0.373,0.309,0.763,0.233,0.17,0.636,0.263,0.167,0.474,0.268,0.576,0.257,0.404,1.0,0.865,0.677,0.453,0.431,0.421,0.38,0.365,0.353,0.327,0.321,0.3,0.287,0.27,0.269,0.268,0.25,0.247,0.242,0.228]
|
COD
|
2022679
|
Ir2S3
|
data_[Ir8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.4728]
_cell_length_b [6.0156]
_cell_length_c [6.1537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ir2S3]
_chemical_formula_sum '[Ir8 S12]'
_cell_volume [313.6493]
_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
[
Ir Ir0 8 0.1078 0.2507 0.5306 1.0
S S1 8 0.1502 0.3908 0.8908 1.0
S S2 4 0.0000 0.0444 0.2500 1.0
]
|
[0.401,0.614,0.322,0.387,0.685,0.233,0.772,0.732,0.516,0.668,0.956,0.715,0.817,0.85,0.711,0.93,0.474,0.582,0.946,0.825,1.0,0.978,0.955,0.94,0.935,0.885,0.79,0.774,0.654,0.609,0.568,0.519,0.462,0.422,0.402,0.341,0.333,0.317,0.317,0.263]
|
COD
|
2205794
|
C12H13N3OS
|
data_[H52C48S4N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.8590]
_cell_length_b [5.6670]
_cell_length_c [12.5800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12SN3O]
_chemical_formula_sum '[H52 C48 S4 N12 O4]'
_cell_volume [1201.8067]
_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 0.0228 0.2220 0.4528 1.0
H H1 4 0.0274 0.5625 0.8216 1.0
H H2 4 0.1060 0.5430 0.4453 1.0
H H3 4 0.1113 0.5168 0.6797 1.0
H H4 4 0.1890 0.5904 0.3029 1.0
H H5 4 0.2218 0.0047 0.4103 1.0
H H6 4 0.2755 0.6652 0.9790 1.0
H H7 4 0.3304 0.7408 0.8076 1.0
H H8 4 0.3620 0.5094 0.2754 1.0
H H9 4 0.4179 0.6867 0.3358 1.0
H H10 4 0.4670 0.0026 0.6229 1.0
H H11 4 0.4807 0.1847 0.3171 1.0
H H12 4 0.4864 0.7391 0.0684 1.0
C C13 4 0.0576 0.2386 0.3964 1.0
C C14 4 0.0599 0.0696 0.3176 1.0
C C15 4 0.1066 0.0692 0.8914 1.0
C C16 4 0.1102 0.0961 0.2333 1.0
C C17 4 0.1566 0.0420 0.8070 1.0
C C18 4 0.1587 0.2096 0.7288 1.0
C C19 4 0.1897 0.5044 0.0661 1.0
C C20 4 0.2486 0.5138 0.9784 1.0
C C21 4 0.2751 0.1937 0.1153 1.0
C C22 4 0.3759 0.6727 0.2840 1.0
C C23 4 0.4023 0.7314 0.6818 1.0
C C24 4 0.4753 0.6630 0.1348 1.0
S S25 4 0.3192 0.2189 0.4974 1.0
N N26 4 0.2084 0.1730 0.6380 1.0
N N27 4 0.2999 0.0279 0.1759 1.0
N N28 4 0.3691 0.5680 0.6298 1.0
O O29 4 0.1335 0.6326 0.0752 1.0
]
|
[0.379,0.402,0.37,0.74,0.744,0.209,0.351,0.654,0.549,0.191,0.749,0.425,0.396,0.737,0.193,0.732,0.962,0.209,0.505,0.982,1.0,0.442,0.324,0.306,0.299,0.245,0.218,0.193,0.18,0.174,0.167,0.167,0.159,0.156,0.138,0.135,0.119,0.115,0.111,0.089]
|
COD
|
2205835
|
C21H19NO6S
|
data_[H152C168S8N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.7210]
_cell_length_b [12.0820]
_cell_length_c [23.1927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C21SNO6]
_chemical_formula_sum '[H152 C168 S8 N8 O48]'
_cell_volume [3935.4134]
_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 0.0284 0.6250 0.2227 1.0
H H1 4 0.0311 0.2440 0.1934 1.0
H H2 4 0.0661 0.5341 0.0565 1.0
H H3 4 0.0824 0.5756 0.4535 1.0
H H4 4 0.0951 0.1687 0.9015 1.0
H H5 4 0.0964 0.6115 0.6772 1.0
H H6 4 0.1056 0.7330 0.9820 1.0
H H7 4 0.1071 0.1369 0.6521 1.0
H H8 4 0.1136 0.1090 0.0988 1.0
H H9 4 0.1141 0.6588 0.1653 1.0
H H10 4 0.1440 0.0132 0.4516 1.0
H H11 4 0.1658 0.5036 0.6262 1.0
H H12 4 0.1725 0.5383 0.3855 1.0
H H13 4 0.1761 0.5957 0.7485 1.0
H H14 4 0.1977 0.1036 0.1687 1.0
H H15 4 0.2013 0.1770 0.8587 1.0
H H16 4 0.2162 0.0010 0.6337 1.0
H H17 4 0.2451 0.2366 0.6095 1.0
H H18 4 0.2513 0.0069 0.4083 1.0
H H19 4 0.2526 0.5337 0.2061 1.0
H H20 4 0.2604 0.6624 0.2891 1.0
H H21 4 0.2647 0.5569 0.5814 1.0
H H22 4 0.2677 0.1617 0.3022 1.0
H H23 4 0.2688 0.5752 0.3416 1.0
H H24 4 0.2994 0.0299 0.5926 0.62
H H25 4 0.3369 0.0879 0.3598 1.0
H H26 4 0.3481 0.2170 0.3638 1.0
H H27 4 0.3516 0.1979 0.5695 1.0
H H28 4 0.3600 0.5721 0.7731 1.0
H H29 4 0.3699 0.5207 0.5391 1.0
H H30 4 0.3710 0.0752 0.8358 1.0
H H31 4 0.3760 0.6885 0.6405 0.38
H H32 4 0.4014 0.5773 0.0255 0.38
H H33 4 0.4046 0.5114 0.0336 0.62
H H34 4 0.4163 0.1957 0.7753 1.0
H H35 4 0.4195 0.5665 0.4428 1.0
H H36 4 0.4201 0.7164 0.3544 1.0
H H37 4 0.4387 0.5492 0.8439 1.0
H H38 4 0.4446 0.7035 0.0504 0.62
H H39 4 0.4522 0.7376 0.5639 0.38
H H40 4 0.4938 0.6792 0.2906 1.0
C C41 4 0.0149 0.5222 0.7602 1.0
C C42 4 0.0154 0.6340 0.7697 1.0
C C43 4 0.0288 0.5491 0.2160 1.0
C C44 4 0.0300 0.1798 0.6986 1.0
C C45 4 0.0739 0.5057 0.1815 1.0
C C46 4 0.0752 0.1077 0.6740 1.0
C C47 4 0.1078 0.5988 0.7214 1.0
C C48 4 0.1088 0.1731 0.4303 1.0
C C49 4 0.1148 0.5840 0.1491 1.0
C C50 4 0.1169 0.6261 0.4422 1.0
C C51 4 0.1263 0.2348 0.9028 1.0
C C52 4 0.1304 0.7315 0.4573 1.0
C C53 4 0.1553 0.0759 0.4328 1.0
C C54 4 0.1682 0.6051 0.4039 1.0
C C55 4 0.1738 0.0751 0.1256 1.0
C C56 4 0.1898 0.2401 0.8771 1.0
C C57 4 0.2073 0.7013 0.4008 1.0
C C58 4 0.2166 0.5585 0.1619 1.0
C C59 4 0.2194 0.0725 0.4066 1.0
C C60 4 0.2364 0.1639 0.3782 1.0
C C61 4 0.2434 0.1008 0.0991 1.0
C C62 4 0.2641 0.6592 0.1505 1.0
C C63 4 0.2654 0.7351 0.3706 1.0
C C64 4 0.2702 0.2056 0.0954 1.0
C C65 4 0.2818 0.0158 0.0785 1.0
C C66 4 0.2913 0.6466 0.3350 1.0
C C67 4 0.3033 0.1570 0.3483 1.0
C C68 4 0.3158 0.6361 0.1120 0.62
C C69 4 0.3199 0.6562 0.1163 0.38
C C70 4 0.3250 0.5376 0.0890 0.62
C C71 4 0.3339 0.2293 0.0714 1.0
C C72 4 0.3453 0.0370 0.0535 1.0
C C73 4 0.3699 0.7461 0.1178 0.38
C C74 4 0.3713 0.1447 0.0502 1.0
C C75 4 0.3850 0.6142 0.0543 0.38
C C76 4 0.3856 0.5611 0.0562 0.62
C C77 4 0.3991 0.6420 0.3590 1.0
C C78 4 0.4049 0.0481 0.8147 1.0
C C79 4 0.4067 0.6680 0.0661 0.62
C C80 4 0.4133 0.7177 0.0746 0.38
C C81 4 0.4261 0.5513 0.7990 1.0
C C82 4 0.4282 0.5637 0.3198 1.0
C C83 4 0.4315 0.1208 0.7786 1.0
C C84 4 0.4786 0.6045 0.2884 1.0
C C85 4 0.4807 0.0763 0.7487 1.0
C C86 4 0.4950 0.0331 0.2456 1.0
S S87 4 0.0236 0.1771 0.4596 1.0
S S88 4 0.4563 0.1737 0.0229 1.0
N N89 4 0.0567 0.5855 0.0787 1.0
N N90 4 0.4453 0.6146 0.4282 1.0
O O91 4 0.0188 0.7163 0.5548 1.0
O O92 4 0.0647 0.0017 0.2259 1.0
O O93 4 0.0655 0.1389 0.5250 1.0
O O94 4 0.0668 0.6856 0.7423 1.0
O O95 4 0.1845 0.7159 0.9330 1.0
O O96 4 0.2581 0.7482 0.1723 1.0
O O97 4 0.2916 0.6706 0.8712 1.0
O O98 4 0.3276 0.5656 0.0805 0.38
O O99 4 0.3674 0.7239 0.1020 0.62
O O100 4 0.4297 0.1178 0.9623 1.0
O O101 4 0.4441 0.0550 0.2793 1.0
O O102 4 0.4693 0.2098 0.5255 1.0
O O103 4 0.4867 0.6285 0.7903 1.0
]
|
[0.331,0.215,0.304,0.271,0.44,0.351,0.3,0.178,0.597,0.286,0.189,0.342,0.261,0.449,0.254,0.32,0.687,0.423,0.121,0.189,1.0,0.234,0.193,0.162,0.141,0.128,0.117,0.108,0.092,0.066,0.063,0.055,0.054,0.044,0.043,0.041,0.039,0.038,0.038,0.037]
|
COD
|
2239592
|
C20H16F4N2S2
|
data_[H32C40S4N4F8]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.4720]
_cell_length_b [8.8083]
_cell_length_c [12.3350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H8C10SNF2]
_chemical_formula_sum '[H32 C40 S4 N4 F8]'
_cell_volume [957.7962]
_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 0.0170 0.2332 0.6605 1.0
H H1 2 0.0365 0.5530 0.0585 1.0
H H2 2 0.0390 0.8779 0.1668 1.0
H H3 2 0.0627 0.5651 0.5689 1.0
H H4 2 0.0796 0.1355 0.5294 1.0
H H5 2 0.2050 0.5759 0.1440 1.0
H H6 2 0.2252 0.0487 0.1410 1.0
H H7 2 0.2720 0.9731 0.6936 1.0
H H8 2 0.3222 0.5341 0.0263 1.0
H H9 2 0.3961 0.9067 0.8062 1.0
H H10 2 0.4266 0.5782 0.6489 1.0
H H11 2 0.4443 0.9908 0.7131 1.0
H H12 2 0.4703 0.1929 0.2588 1.0
H H13 2 0.4765 0.7671 0.2264 1.0
H H14 2 0.4844 0.4719 0.8912 1.0
H H15 2 0.4920 0.2103 0.3904 1.0
C C16 2 0.0123 0.6595 0.5362 1.0
C C17 2 0.0264 0.2471 0.3727 1.0
C C18 2 0.0323 0.8238 0.8268 1.0
C C19 2 0.0650 0.7415 0.7434 1.0
C C20 2 0.0723 0.7770 0.3897 1.0
C C21 2 0.0924 0.4168 0.2023 1.0
C C22 2 0.1253 0.9109 0.2275 1.0
C C23 2 0.1268 0.5008 0.1089 1.0
C C24 2 0.1508 0.3399 0.4012 1.0
C C25 2 0.1609 0.8697 0.3412 1.0
C C26 2 0.1834 0.4222 0.3173 1.0
C C27 2 0.2339 0.0088 0.2130 1.0
C C28 2 0.2812 0.4377 0.0058 1.0
C C29 2 0.3365 0.3421 0.9351 1.0
C C30 2 0.3507 0.0399 0.3109 1.0
C C31 2 0.3718 0.9884 0.7508 1.0
C C32 2 0.3765 0.1358 0.8125 1.0
C C33 2 0.4360 0.3784 0.8826 1.0
C C34 2 0.4580 0.2597 0.8141 1.0
C C35 2 0.4832 0.1390 0.3294 1.0
S S36 2 0.2691 0.1610 0.8978 1.0
S S37 2 0.3292 0.9495 0.4278 1.0
N N38 2 0.1121 0.7535 0.4977 1.0
N N39 2 0.1783 0.3929 0.0402 1.0
F F40 2 0.1265 0.8120 0.9377 1.0
F F41 2 0.1886 0.6531 0.7781 1.0
F F42 2 0.2454 0.3518 0.5127 1.0
F F43 2 0.3086 0.5090 0.3519 1.0
]
|
[0.291,0.237,0.205,0.205,0.351,0.307,0.402,0.32,0.251,0.159,0.198,0.251,0.607,0.537,0.262,0.201,0.25,0.25,0.318,0.318,1.0,0.978,0.801,0.659,0.598,0.555,0.474,0.471,0.402,0.392,0.381,0.374,0.302,0.302,0.298,0.298,0.274,0.257,0.255,0.249]
|
COD
|
2240709
|
C24H20Cl2N2O
|
data_[H80.0C96N8Cl8O4]
loop_
_atom_type_symbol
_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 [Pna2_1]
_cell_length_a [12.1468]
_cell_length_b [8.4194]
_cell_length_c [20.9636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H20C24N2Cl2O]
_chemical_formula_sum '[H80.0 C96 N8 Cl8 O4]'
_cell_volume [2143.9215]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0131 0.2574 0.3622 1.0
H H1 4 0.0146 0.0333 0.9348 1.0
H H2 4 0.0800 0.5338 0.4540 1.0
H H3 4 0.0891 0.6148 0.1858 0.278
H H4 4 0.0895 0.5306 0.9987 1.0
H H5 4 0.0943 0.5120 0.8619 1.0
H H6 4 0.1011 0.5533 0.2261 0.722
H H7 4 0.1098 0.0639 0.7134 0.722
H H8 4 0.1120 0.7739 0.0510 1.0
H H9 4 0.1207 0.0836 0.8444 1.0
H H10 4 0.1251 0.1758 0.6553 0.278
H H11 4 0.1256 0.0518 0.7132 0.278
H H12 4 0.1432 0.4308 0.1120 0.722
H H13 4 0.1450 0.1634 0.6518 0.722
H H14 4 0.1664 0.8388 0.4505 1.0
H H15 4 0.1719 0.4210 0.7672 1.0
H H16 4 0.1783 0.7524 0.1758 0.278
H H17 4 0.1785 0.7022 0.2105 0.722
H H18 4 0.1852 0.6395 0.2370 0.278
H H19 4 0.1864 0.3178 0.1509 0.278
H H20 4 0.2061 0.1167 0.5155 1.0
H H21 4 0.2118 0.5807 0.2660 0.722
H H22 4 0.2202 0.7404 0.3516 1.0
H H23 4 0.2238 0.5391 0.1080 0.278
H H24 4 0.2272 0.3625 0.4632 1.0
H H25 4 0.2307 0.2847 0.0413 1.0
H H26 4 0.2430 0.3779 0.1905 0.722
C C27 4 0.0008 0.7834 0.7668 1.0
C C28 4 0.0182 0.7043 0.8236 1.0
C C29 4 0.0230 0.8162 0.6480 1.0
C C30 4 0.0249 0.9942 0.5712 1.0
C C31 4 0.0295 0.6025 0.0019 1.0
C C32 4 0.0426 0.7470 0.0332 1.0
C C33 4 0.0444 0.1482 0.5385 1.0
C C34 4 0.0445 0.1289 0.0558 1.0
C C35 4 0.0459 0.7343 0.7092 1.0
C C36 4 0.0711 0.4357 0.4758 1.0
C C37 4 0.0797 0.0952 0.9384 1.0
C C38 4 0.0821 0.5684 0.8233 1.0
C C39 4 0.1104 0.5963 0.7112 1.0
C C40 4 0.1113 0.1548 0.9980 1.0
C C41 4 0.1281 0.5144 0.7672 1.0
C C42 4 0.1410 0.0640 0.6670 0.278
C C43 4 0.1417 0.0550 0.6701 0.722
C C44 4 0.1426 0.1259 0.8845 1.0
C C45 4 0.1457 0.1879 0.5123 1.0
C C46 4 0.1579 0.3342 0.4809 1.0
C C47 4 0.1665 0.6440 0.1916 0.278
C C48 4 0.1774 0.5906 0.2239 0.722
C C49 4 0.2071 0.2444 0.0012 1.0
C C50 4 0.2312 0.7762 0.4471 1.0
C C51 4 0.2374 0.2180 0.8886 1.0
C C52 4 0.2394 0.5292 0.1547 0.278
C C53 4 0.2409 0.4909 0.1759 0.722
N N54 4 0.0448 0.2388 0.1046 1.0
N N55 4 0.0677 0.9581 0.6306 1.0
Cl Cl56 4 0.0846 0.0494 0.2676 1.0
Cl Cl57 4 0.1698 0.5269 0.6413 1.0
O O58 4 0.1935 0.4989 0.1150 0.722
O O59 4 0.2212 0.3724 0.1741 0.278
]
|
[0.187,0.302,0.187,0.302,0.094,0.334,0.334,0.253,0.253,0.301,0.301,0.38,0.391,0.376,0.249,0.249,0.376,0.2,0.391,0.391,1.0,0.944,0.944,0.885,0.763,0.72,0.681,0.679,0.666,0.629,0.618,0.569,0.566,0.554,0.553,0.548,0.546,0.538,0.538,0.533]
|
COD
|
2240362
|
C26H40N10NiO4S2
|
data_[Ni4H160C104S8N40O16]
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 [Pbca]
_cell_length_a [13.0731]
_cell_length_b [14.7989]
_cell_length_c [17.3092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NiH40C26S2(N5O2)2]
_chemical_formula_sum '[Ni4 H160 C104 S8 N40 O16]'
_cell_volume [3348.7676]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.5000 1.0
H H1 8 0.0025 0.6507 0.9350 1.0
H H2 8 0.0125 0.0144 0.2194 1.0
H H3 8 0.0234 0.2040 0.9416 1.0
H H4 8 0.0305 0.6935 0.2512 1.0
H H5 8 0.0424 0.6668 0.3403 1.0
H H6 8 0.0439 0.0882 0.3809 1.0
H H7 8 0.0589 0.5854 0.1250 1.0
H H8 8 0.0617 0.5651 0.7699 1.0
H H9 8 0.0860 0.5583 0.6795 1.0
H H10 8 0.0992 0.7455 0.8072 1.0
H H11 8 0.1015 0.6200 0.9337 1.0
H H12 8 0.1045 0.1449 0.8267 1.0
H H13 8 0.1483 0.1543 0.6506 1.0
H H14 8 0.1624 0.0582 0.8605 1.0
H H15 8 0.1634 0.2483 0.1892 1.0
H H16 8 0.1677 0.7124 0.0616 1.0
H H17 8 0.2267 0.1394 0.8233 1.0
H H18 8 0.2391 0.6947 0.6618 1.0
H H19 8 0.2462 0.0053 0.1482 1.0
H H20 8 0.2477 0.1668 0.3715 1.0
C C21 8 0.0732 0.5235 0.7266 1.0
C C22 8 0.0774 0.6926 0.2954 1.0
C C23 8 0.0876 0.2064 0.9673 1.0
C C24 8 0.1639 0.0352 0.2438 1.0
C C25 8 0.1659 0.1239 0.8537 1.0
C C26 8 0.1690 0.6364 0.2761 1.0
C C27 8 0.1723 0.1685 0.9312 1.0
C C28 8 0.1834 0.2473 0.0721 1.0
C C29 8 0.1895 0.2096 0.6502 1.0
C C30 8 0.2318 0.7102 0.0358 1.0
C C31 8 0.2389 0.0454 0.5057 1.0
C C32 8 0.2463 0.1327 0.3250 1.0
C C33 8 0.2477 0.0395 0.1946 1.0
S S34 8 0.1369 0.5612 0.5042 1.0
N N35 8 0.0922 0.2460 0.0366 1.0
N N36 8 0.1512 0.0335 0.5082 1.0
N N37 8 0.1632 0.0834 0.3094 1.0
N N38 8 0.1696 0.5897 0.2098 1.0
N N39 8 0.2362 0.6716 0.9660 1.0
O O40 8 0.0105 0.5897 0.0933 1.0
O O41 8 0.0401 0.6060 0.9257 1.0
]
|
[0.353,0.604,0.484,0.538,0.344,0.637,0.291,0.481,0.301,0.514,0.729,0.537,0.251,0.628,0.732,1.0,0.257,0.46,0.641,0.566,1.0,0.92,0.919,0.76,0.725,0.661,0.567,0.562,0.538,0.504,0.464,0.459,0.458,0.443,0.441,0.437,0.427,0.417,0.39,0.379]
|
COD
|
2010175
|
C13H12O4S
|
data_[H48C52S4O16]
loop_
_atom_type_symbol
_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 [15.2742]
_cell_length_b [7.1069]
_cell_length_c [12.5036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13SO4]
_chemical_formula_sum '[H48 C52 S4 O16]'
_cell_volume [1269.3032]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0110 0.2310 0.1325 1.0
H H1 4 0.0435 0.7259 0.5883 1.0
H H2 4 0.0502 0.5896 0.8729 1.0
H H3 4 0.0665 0.7277 0.3122 1.0
H H4 4 0.1047 0.5947 0.0937 1.0
H H5 4 0.1518 0.7198 0.6555 1.0
H H6 4 0.2904 0.0677 0.5980 1.0
H H7 4 0.3121 0.0164 0.8058 1.0
H H8 4 0.3757 0.5612 0.7549 1.0
H H9 4 0.4072 0.0833 0.5213 1.0
H H10 4 0.4886 0.5801 0.6712 1.0
H H11 4 0.4970 0.6581 0.4455 1.0
C C12 4 0.0502 0.7247 0.8746 1.0
C C13 4 0.1033 0.7296 0.0898 1.0
C C14 4 0.1187 0.7041 0.4837 1.0
C C15 4 0.1507 0.0962 0.9176 1.0
C C16 4 0.2209 0.0002 0.8841 1.0
C C17 4 0.2561 0.6858 0.4318 1.0
C C18 4 0.2626 0.0857 0.8180 1.0
C C19 4 0.3251 0.1915 0.1893 1.0
C C20 4 0.3318 0.1686 0.6153 1.0
C C21 4 0.3822 0.0357 0.2083 1.0
C C22 4 0.4001 0.1802 0.5676 1.0
C C23 4 0.4493 0.0240 0.1579 1.0
C C24 4 0.4577 0.1661 0.0882 1.0
S S25 4 0.2400 0.1997 0.2565 1.0
O O26 4 0.1161 0.5008 0.4873 1.0
O O27 4 0.1249 0.2441 0.3919 1.0
O O28 4 0.2126 0.7360 0.9976 1.0
O O29 4 0.3221 0.7361 0.9215 1.0
]
|
[0.232,0.463,0.168,0.311,0.278,0.59,0.287,0.445,0.195,0.793,0.34,0.755,0.442,0.699,0.126,0.843,0.291,0.311,0.396,0.185,1.0,0.623,0.581,0.429,0.413,0.356,0.352,0.337,0.318,0.253,0.24,0.234,0.207,0.193,0.185,0.167,0.152,0.139,0.117,0.099]
|
COD
|
2229202
|
C18H37ClCoN4Si
|
data_[Co8Si8H296C144N32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.7110]
_cell_length_b [7.7110]
_cell_length_c [29.8440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoSiH37C18N4Cl]
_chemical_formula_sum '[Co8 Si8 H296 C144 N32 Cl8]'
_cell_volume [4707.3655]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.0908 0.0522 0.9117 1.0
Si Si1 8 0.1229 0.1989 0.8174 1.0
H H2 8 0.0025 0.0804 0.1764 1.0
H H3 8 0.0103 0.2058 0.8253 1.0
H H4 8 0.0147 0.3342 0.0759 1.0
H H5 8 0.0255 0.3612 0.7947 1.0
H H6 8 0.0329 0.2557 0.1631 1.0
H H7 8 0.0366 0.1583 0.4813 1.0
H H8 8 0.0429 0.2394 0.3386 1.0
H H9 8 0.0449 0.3725 0.8475 1.0
H H10 8 0.0486 0.0122 0.0698 1.0
H H11 8 0.0512 0.3582 0.4050 1.0
H H12 8 0.0575 0.0656 0.6189 1.0
H H13 8 0.0727 0.3378 0.4829 1.0
H H14 8 0.0816 0.0383 0.2706 1.0
H H15 8 0.0864 0.1174 0.1106 1.0
H H16 8 0.0952 0.1182 0.7398 1.0
H H17 8 0.0991 0.4817 0.2396 1.0
H H18 8 0.1092 0.4859 0.5685 1.0
H H19 8 0.1221 0.0084 0.5183 1.0
H H20 8 0.1499 0.3442 0.2620 1.0
H H21 8 0.1510 0.3225 0.4182 1.0
H H22 8 0.1532 0.0024 0.7629 1.0
H H23 8 0.1532 0.3871 0.6394 1.0
H H24 8 0.1534 0.4127 0.2130 1.0
H H25 8 0.1681 0.1708 0.5256 1.0
H H26 8 0.1733 0.3570 0.0275 1.0
H H27 8 0.1828 0.3142 0.7415 1.0
H H28 8 0.1847 0.3484 0.4685 1.0
H H29 8 0.1847 0.4088 0.3355 1.0
H H30 8 0.1856 0.4416 0.8711 1.0
H H31 8 0.1909 0.0036 0.5026 1.0
H H32 8 0.2063 0.1254 0.1372 1.0
H H33 8 0.2072 0.0242 0.6728 1.0
H H34 8 0.2089 0.2014 0.4388 1.0
H H35 8 0.2110 0.0683 0.6220 1.0
H H36 8 0.2182 0.2003 0.9442 1.0
H H37 8 0.2335 0.4515 0.7640 1.0
H H38 8 0.2388 0.0620 0.3314 1.0
C C39 8 0.0040 0.1792 0.3433 1.0
C C40 8 0.0259 0.2774 0.4202 1.0
C C41 8 0.0409 0.2966 0.8218 1.0
C C42 8 0.0507 0.0391 0.1014 1.0
C C43 8 0.0630 0.2328 0.4653 1.0
C C44 8 0.1119 0.0524 0.7664 1.0
C C45 8 0.1437 0.4434 0.2424 1.0
C C46 8 0.1527 0.4915 0.0803 1.0
C C47 8 0.1541 0.0755 0.5058 1.0
C C48 8 0.1713 0.2644 0.4452 1.0
C C49 8 0.1792 0.4492 0.6223 1.0
C C50 8 0.1886 0.4125 0.7621 1.0
C C51 8 0.1910 0.3987 0.0560 1.0
C C52 8 0.2020 0.4767 0.8438 1.0
C C53 8 0.2153 0.0721 0.8845 1.0
C C54 8 0.2238 0.0131 0.1461 1.0
C C55 8 0.2433 0.1353 0.9271 1.0
C C56 8 0.2443 0.4799 0.6399 1.0
N N57 8 0.0108 0.1207 0.3912 1.0
N N58 8 0.1246 0.1434 0.4605 1.0
N N59 8 0.1487 0.1003 0.8684 1.0
N N60 8 0.1779 0.3549 0.8072 1.0
Cl Cl61 8 0.0570 0.2678 0.9538 1.0
]
|
[0.286,0.572,0.196,0.211,0.332,0.463,0.356,0.193,0.565,0.837,0.764,0.279,0.297,0.133,0.39,0.387,0.781,0.174,0.672,0.465,1.0,0.815,0.479,0.406,0.378,0.324,0.312,0.285,0.284,0.27,0.258,0.253,0.245,0.238,0.231,0.218,0.214,0.192,0.185,0.18]
|
COD
|
2202894
|
C12H13ClN2OS
|
data_[H26C24S2N4Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2990]
_cell_length_b [10.0390]
_cell_length_c [10.0960]
_cell_angle_alpha [67.0300]
_cell_angle_beta [69.3200]
_cell_angle_gamma [88.4300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C12SN2ClO]
_chemical_formula_sum '[H26 C24 S2 N4 Cl2 O2]'
_cell_volume [631.9796]
_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 0.0012 0.1153 0.3220 1.0
H H1 2 0.0163 0.3385 0.5964 1.0
H H2 2 0.0184 0.4687 0.1178 1.0
H H3 2 0.0243 0.0199 0.1433 1.0
H H4 2 0.0640 0.8336 0.9209 1.0
H H5 2 0.1360 0.1176 0.5277 1.0
H H6 2 0.1633 0.4820 0.6713 1.0
H H7 2 0.2037 0.8301 0.6788 1.0
H H8 2 0.2596 0.0687 0.8599 1.0
H H9 2 0.3227 0.0427 0.4694 1.0
H H10 2 0.3418 0.5746 0.9728 1.0
H H11 2 0.3797 0.9512 0.8107 1.0
H H12 2 0.4843 0.3642 0.6592 1.0
C C13 2 0.0311 0.4432 0.7267 1.0
C C14 2 0.0573 0.6424 0.3182 1.0
C C15 2 0.0768 0.5289 0.1462 1.0
C C16 2 0.0872 0.9269 0.8337 1.0
C C17 2 0.1226 0.9073 0.6850 1.0
C C18 2 0.2289 0.0538 0.5592 1.0
C C19 2 0.2540 0.7001 0.2380 1.0
C C20 2 0.2706 0.5898 0.0612 1.0
C C21 2 0.2788 0.0141 0.7962 1.0
C C22 2 0.3450 0.7826 0.3004 1.0
C C23 2 0.3583 0.6735 0.1082 1.0
C C24 2 0.4279 0.2444 0.5614 1.0
S S25 2 0.4426 0.3636 0.3856 1.0
N N26 2 0.3313 0.1124 0.6317 1.0
N N27 2 0.4818 0.7126 0.3567 1.0
Cl Cl28 2 0.3968 0.2500 0.0016 1.0
O O29 2 0.2925 0.8960 0.3071 1.0
]
|
[0.284,0.242,0.298,0.244,0.458,0.312,0.561,0.277,0.275,0.186,0.21,0.345,0.221,0.296,0.419,0.255,0.145,0.295,0.482,0.462,1.0,0.915,0.777,0.712,0.64,0.549,0.514,0.491,0.407,0.396,0.381,0.367,0.356,0.355,0.354,0.291,0.284,0.282,0.265,0.265]
|
COD
|
2011303
|
C25H44N4O5
|
data_[H88C50N8O10]
loop_
_atom_type_symbol
_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 [9.9960]
_cell_length_b [10.9330]
_cell_length_c [14.3850]
_cell_angle_alpha [78.1300]
_cell_angle_beta [83.7400]
_cell_angle_gamma [65.5900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H44C25N4O5]
_chemical_formula_sum '[H88 C50 N8 O10]'
_cell_volume [1400.4360]
_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 0.0060 0.8160 0.0205 1.0
H H1 2 0.0210 0.5930 0.8370 1.0
H H2 2 0.0250 0.6790 0.0960 1.0
H H3 2 0.0350 0.3870 0.2679 1.0
H H4 2 0.0630 0.7600 0.5960 1.0
H H5 2 0.1140 0.8060 0.4073 1.0
H H6 2 0.1160 0.8770 0.1129 1.0
H H7 2 0.1170 0.3740 0.4542 1.0
H H8 2 0.1230 0.5080 0.7602 1.0
H H9 2 0.1698 0.6947 0.8706 1.0
H H10 2 0.1700 0.3050 0.6287 1.0
H H11 2 0.1720 0.8060 0.6200 1.0
H H12 2 0.1740 0.1250 0.5467 1.0
H H13 2 0.1770 0.1960 0.8138 1.0
H H14 2 0.1900 0.3970 0.0674 1.0
H H15 2 0.2180 0.5310 0.0144 1.0
H H16 2 0.2220 0.1950 0.9160 1.0
H H17 2 0.2230 0.6420 0.6292 1.0
H H18 2 0.2270 0.6580 0.4034 1.0
H H19 2 0.2293 0.7815 0.7902 1.0
H H20 2 0.2430 0.4600 0.5250 1.0
H H21 2 0.2460 0.3990 0.3790 1.0
H H22 2 0.2470 0.0263 0.7058 1.0
H H23 2 0.2490 0.1780 0.3821 1.0
H H24 2 0.2540 0.9726 0.2369 1.0
H H25 2 0.2770 0.7900 0.4139 1.0
H H26 2 0.2800 0.4670 0.1762 1.0
H H27 2 0.2931 0.6225 0.7990 1.0
H H28 2 0.3170 0.3560 0.9158 1.0
H H29 2 0.3230 0.0090 0.5256 1.0
H H30 2 0.3230 0.2970 0.6711 1.0
H H31 2 0.3690 0.2295 0.2019 1.0
H H32 2 0.3780 0.7440 0.1758 1.0
H H33 2 0.3790 0.1576 0.0475 1.0
H H34 2 0.3938 0.7598 0.9226 1.0
H H35 2 0.4010 0.6180 0.2590 1.0
H H36 2 0.4030 0.1710 0.4175 1.0
H H37 2 0.4050 0.3460 0.5048 1.0
H H38 2 0.4150 0.4660 0.1113 1.0
H H39 2 0.4410 0.7390 0.2705 1.0
H H40 2 0.4440 0.3850 0.9496 1.0
H H41 2 0.4500 0.1062 0.5976 1.0
H H42 2 0.4790 0.8565 0.0272 1.0
H H43 2 0.4950 0.2693 0.2283 1.0
C C44 2 0.0064 0.2204 0.9126 1.0
C C45 2 0.0433 0.5997 0.7677 1.0
C C46 2 0.0468 0.0381 0.2637 1.0
C C47 2 0.0898 0.7173 0.7403 1.0
C C48 2 0.1157 0.7567 0.2307 1.0
C C49 2 0.1396 0.7305 0.6376 1.0
C C50 2 0.1667 0.1642 0.8816 1.0
C C51 2 0.2061 0.7026 0.8061 1.0
C C52 2 0.2091 0.7615 0.3845 1.0
C C53 2 0.2177 0.7991 0.2774 1.0
C C54 2 0.2299 0.3432 0.4398 1.0
C C55 2 0.2416 0.0116 0.9077 1.0
C C56 2 0.2677 0.4297 0.0435 1.0
C C57 2 0.2764 0.2830 0.6149 1.0
C C58 2 0.2793 0.1063 0.5276 1.0
C C59 2 0.2950 0.3687 0.5205 1.0
C C60 2 0.2958 0.1936 0.4333 1.0
C C61 2 0.3447 0.1326 0.6081 1.0
C C62 2 0.3479 0.4216 0.1291 1.0
C C63 2 0.3702 0.3464 0.9732 1.0
C C64 2 0.3735 0.7217 0.2400 1.0
C C65 2 0.4121 0.0124 0.7709 1.0
C C66 2 0.4351 0.2744 0.1761 1.0
C C67 2 0.4524 0.1989 0.0208 1.0
C C68 2 0.4616 0.8041 0.8971 1.0
N N69 2 0.0826 0.8153 0.1402 1.0
N N70 2 0.1820 0.9448 0.2475 1.0
N N71 2 0.3250 0.0487 0.6973 1.0
N N72 2 0.3631 0.9447 0.8554 1.0
O O73 2 0.0450 0.1643 0.2462 1.0
O O74 2 0.0590 0.9896 0.7103 1.0
O O75 2 0.0763 0.6676 0.2728 1.0
O O76 2 0.2023 0.9489 0.9779 1.0
O O77 2 0.4743 0.9719 0.2316 1.0
]
|
[0.227,0.196,0.215,0.22,0.199,0.262,0.203,0.1,0.208,0.359,0.473,0.311,0.14,0.179,0.23,0.122,0.274,0.388,0.407,0.157,1.0,0.831,0.637,0.502,0.465,0.351,0.334,0.329,0.25,0.235,0.221,0.198,0.191,0.191,0.186,0.182,0.169,0.168,0.166,0.163]
|
COD
|
2021554
|
C28H32CuN14O8S2
|
data_[Cu2H64C56S4N28O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5651]
_cell_length_b [12.6688]
_cell_length_c [15.2716]
_cell_angle_alpha [85.7270]
_cell_angle_beta [80.3600]
_cell_angle_gamma [76.7340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH32C28S2(N7O4)2]
_chemical_formula_sum '[Cu2 H64 C56 S4 N28 O16]'
_cell_volume [1774.5146]
_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 1 0.0000 0.0000 0.0000 1.0
Cu Cu1 1 0.5000 0.0000 0.5000 1.0
H H2 2 0.0052 0.6245 0.1045 1.0
H H3 2 0.0279 0.7420 0.7339 1.0
H H4 2 0.0351 0.2232 0.6658 1.0
H H5 2 0.0464 0.7953 0.8701 1.0
H H6 2 0.0600 0.0787 0.4476 1.0
H H7 2 0.0729 0.4507 0.4267 1.0
H H8 2 0.0798 0.9039 0.1983 1.0
H H9 2 0.1038 0.9473 0.3361 1.0
H H10 2 0.1258 0.3760 0.6677 1.0
H H11 2 0.1452 0.4375 0.3270 1.0
H H12 2 0.1617 0.1530 0.3997 1.0
H H13 2 0.1793 0.0708 0.5989 1.0
H H14 2 0.2121 0.5673 0.3360 1.0
H H15 2 0.2260 0.5660 0.0155 1.0
H H16 2 0.2356 0.3892 0.4030 1.0
H H17 2 0.2411 0.5666 0.7145 1.0
H H18 2 0.2413 0.3570 0.8447 1.0
H H19 2 0.2647 0.5843 0.1031 1.0
H H20 2 0.2655 0.2262 0.0946 1.0
H H21 2 0.3011 0.0422 0.9095 1.0
H H22 2 0.3364 0.6071 0.4430 1.0
H H23 2 0.3638 0.3734 0.6011 1.0
H H24 2 0.3644 0.5781 0.5465 1.0
H H25 2 0.3937 0.1868 0.8459 1.0
H H26 2 0.3956 0.0049 0.1635 1.0
H H27 2 0.3966 0.5620 0.7912 1.0
H H28 2 0.4005 0.1443 0.0476 1.0
H H29 2 0.4301 0.2943 0.2272 1.0
H H30 2 0.4399 0.9403 0.3019 1.0
H H31 2 0.4413 0.4480 0.7485 1.0
H H32 2 0.4773 0.2211 0.3616 1.0
H H33 2 0.4843 0.4580 0.2935 1.0
C C34 2 0.0044 0.8154 0.7460 1.0
C C35 2 0.0091 0.2191 0.9351 1.0
C C36 2 0.0153 0.8485 0.8279 1.0
C C37 2 0.0414 0.1085 0.3172 1.0
C C38 2 0.0582 0.9768 0.2118 1.0
C C39 2 0.0586 0.3083 0.8988 1.0
C C40 2 0.0646 0.1398 0.4058 1.0
C C41 2 0.0728 0.0021 0.2950 1.0
C C42 2 0.1300 0.2235 0.6394 1.0
C C43 2 0.1410 0.7846 0.0298 1.0
C C44 2 0.1614 0.4482 0.3857 1.0
C C45 2 0.1835 0.3141 0.6406 1.0
C C46 2 0.2047 0.2968 0.8673 1.0
C C47 2 0.2169 0.1323 0.5988 1.0
C C48 2 0.2170 0.7959 0.5239 1.0
C C49 2 0.2390 0.1102 0.9071 1.0
C C50 2 0.2957 0.1965 0.8694 1.0
C C51 2 0.3246 0.3127 0.6009 1.0
C C52 2 0.3704 0.2027 0.0890 1.0
C C53 2 0.3719 0.7567 0.9824 1.0
C C54 2 0.4059 0.2192 0.5610 1.0
C C55 2 0.4080 0.1579 0.1781 1.0
C C56 2 0.4117 0.0515 0.2031 1.0
C C57 2 0.4266 0.5249 0.7364 1.0
C C58 2 0.4324 0.2211 0.2401 1.0
C C59 2 0.4393 0.0129 0.2868 1.0
C C60 2 0.4415 0.7998 0.4775 1.0
C C61 2 0.4603 0.1759 0.3212 1.0
S S62 2 0.0634 0.7423 0.5480 1.0
S S63 2 0.4492 0.3143 0.0414 1.0
N N64 2 0.0152 0.0496 0.1493 1.0
N N65 2 0.0202 0.5743 0.8579 1.0
N N66 2 0.0989 0.1201 0.9401 1.0
N N67 2 0.1734 0.8773 0.0008 1.0
N N68 2 0.2253 0.8975 0.5278 1.0
N N69 2 0.2641 0.7058 0.0178 1.0
N N70 2 0.2913 0.5940 0.0406 1.0
N N71 2 0.3002 0.7362 0.2448 1.0
N N72 2 0.3204 0.8614 0.9701 1.0
N N73 2 0.3489 0.7321 0.4957 1.0
N N74 2 0.3526 0.1296 0.5595 1.0
N N75 2 0.3696 0.8982 0.4977 1.0
N N76 2 0.3876 0.6184 0.4881 1.0
N N77 2 0.4650 0.0734 0.3468 1.0
O O78 2 0.0467 0.5402 0.7802 1.0
O O79 2 0.0987 0.4143 0.1000 1.0
O O80 2 0.1228 0.5935 0.8887 1.0
O O81 2 0.2031 0.5403 0.3866 1.0
O O82 2 0.2152 0.6788 0.2323 1.0
O O83 2 0.3105 0.7547 0.3184 1.0
O O84 2 0.3214 0.5570 0.6836 1.0
O O85 2 0.3604 0.7788 0.1802 1.0
]
|
[0.27,0.29,0.396,0.366,0.262,0.235,0.212,0.374,0.43,0.252,0.346,0.443,0.467,0.412,0.391,0.459,0.238,0.175,0.224,0.268,1.0,0.601,0.369,0.357,0.344,0.318,0.302,0.254,0.233,0.225,0.22,0.2,0.199,0.182,0.174,0.166,0.165,0.163,0.154,0.151]
|
COD
|
2212931
|
C57H40P2S15Sn
|
data_[Sn4P8H160C228S60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.7352]
_cell_length_b [14.7677]
_cell_length_c [19.6210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnP2H40(C19S5)3]
_chemical_formula_sum '[Sn4 P8 H160 C228 S60]'
_cell_volume [5974.4148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.2785 0.7500 1.0
P P1 8 0.2215 0.4168 0.6845 1.0
H H2 8 0.0333 0.2372 0.5067 1.0
H H3 8 0.0605 0.2977 0.1302 1.0
H H4 8 0.0653 0.3559 0.0247 1.0
H H5 8 0.0751 0.0932 0.0568 1.0
H H6 8 0.0874 0.6302 0.0701 1.0
H H7 8 0.0895 0.8952 0.0309 1.0
H H8 8 0.1125 0.1779 0.9931 1.0
H H9 8 0.1210 0.3610 0.2580 1.0
H H10 8 0.1281 0.0385 0.9214 1.0
H H11 8 0.1321 0.4769 0.0477 1.0
H H12 8 0.1449 0.0508 0.1926 1.0
H H13 8 0.1501 0.1132 0.4281 1.0
H H14 8 0.1683 0.1383 0.8715 1.0
H H15 8 0.1877 0.4835 0.2826 1.0
H H16 8 0.2003 0.1025 0.6201 1.0
H H17 8 0.2089 0.3239 0.8027 1.0
H H18 8 0.2154 0.1657 0.3858 1.0
H H19 8 0.2201 0.2171 0.0614 1.0
H H20 8 0.2323 0.0879 0.8273 1.0
H H21 8 0.2444 0.2672 0.3128 1.0
C C22 8 0.0094 0.0611 0.7240 1.0
C C23 8 0.0520 0.4521 0.8676 1.0
C C24 8 0.0782 0.2368 0.5426 1.0
C C25 8 0.0872 0.3470 0.1395 1.0
C C26 8 0.0902 0.3815 0.0766 1.0
C C27 8 0.1083 0.4128 0.8866 1.0
C C28 8 0.1104 0.6838 0.0805 1.0
C C29 8 0.1116 0.1577 0.5572 1.0
C C30 8 0.1185 0.1102 0.0854 1.0
C C31 8 0.1234 0.3847 0.2159 1.0
C C32 8 0.1300 0.4538 0.0903 1.0
C C33 8 0.1336 0.4133 0.4104 1.0
C C34 8 0.1409 0.1602 0.0472 1.0
C C35 8 0.1539 0.0174 0.9038 1.0
C C36 8 0.1602 0.0847 0.1667 1.0
C C37 8 0.1634 0.4578 0.2307 1.0
C C38 8 0.1671 0.0730 0.4082 1.0
C C39 8 0.1673 0.4926 0.1681 1.0
C C40 8 0.1773 0.3152 0.6342 1.0
C C41 8 0.1777 0.1564 0.6105 1.0
C C42 8 0.1779 0.0770 0.8742 1.0
C C43 8 0.2051 0.1842 0.0882 1.0
C C44 8 0.2061 0.1043 0.3827 1.0
C C45 8 0.2109 0.2344 0.6501 1.0
C C46 8 0.2163 0.0471 0.8481 1.0
C C47 8 0.2247 0.1102 0.2087 1.0
C C48 8 0.2308 0.0446 0.3531 1.0
C C49 8 0.2476 0.1596 0.1694 1.0
C C50 4 0.0000 0.1116 0.2500 1.0
S S51 8 0.0196 0.0460 0.1939 1.0
S S52 8 0.0211 0.6040 0.1715 1.0
S S53 8 0.0247 0.1541 0.6823 1.0
S S54 8 0.0534 0.4302 0.3756 1.0
S S55 8 0.1179 0.2994 0.8728 1.0
S S56 8 0.1690 0.6869 0.9333 1.0
S S57 8 0.1732 0.4869 0.9190 1.0
S S58 4 0.0000 0.2228 0.2500 1.0
]
|
[0.408,0.33,0.389,0.521,0.348,0.241,0.867,0.164,0.887,0.12,0.247,0.667,0.735,0.278,0.36,0.672,0.435,0.635,0.276,0.475,1.0,0.695,0.517,0.508,0.485,0.415,0.37,0.332,0.331,0.33,0.316,0.313,0.309,0.293,0.287,0.27,0.265,0.251,0.238,0.235]
|
COD
|
2228045
|
C12H15N3O3S
|
data_[H60C48S4N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8840]
_cell_length_b [19.2370]
_cell_length_c [10.1460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C12S(NO)3]
_chemical_formula_sum '[H60 C48 S4 N12 O12]'
_cell_volume [1341.7889]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0059 0.1934 0.2759 1.0
H H1 4 0.0141 0.2072 0.5063 1.0
H H2 4 0.0291 0.7288 0.6858 1.0
H H3 4 0.0538 0.0879 0.4415 1.0
H H4 4 0.0657 0.1130 0.6676 1.0
H H5 4 0.0888 0.0329 0.6445 1.0
H H6 4 0.1749 0.2477 0.2688 1.0
H H7 4 0.1889 0.2411 0.9971 1.0
H H8 4 0.2265 0.5075 0.3561 1.0
H H9 4 0.2620 0.0549 0.4577 1.0
H H10 4 0.2718 0.0785 0.6831 1.0
H H11 4 0.3079 0.5412 0.7463 1.0
H H12 4 0.3124 0.6219 0.3150 1.0
H H13 4 0.3946 0.6558 0.7051 1.0
H H14 4 0.4650 0.7432 0.1500 1.0
C C15 4 0.0641 0.2340 0.3163 1.0
C C16 4 0.1277 0.2180 0.4575 1.0
C C17 4 0.1484 0.0776 0.6345 1.0
C C18 4 0.1782 0.0907 0.4907 1.0
C C19 4 0.2607 0.5374 0.4254 1.0
C C20 4 0.2611 0.5150 0.5543 1.0
C C21 4 0.3098 0.5578 0.6603 1.0
C C22 4 0.3125 0.6057 0.4014 1.0
C C23 4 0.3617 0.6260 0.6353 1.0
C C24 4 0.3646 0.6502 0.5055 1.0
C C25 4 0.4328 0.7216 0.4694 1.0
C C26 4 0.4552 0.1654 0.4580 1.0
S S27 4 0.3804 0.6021 0.0298 1.0
N N28 4 0.2119 0.0582 0.0793 1.0
N N29 4 0.2655 0.1591 0.4686 1.0
N N30 4 0.4816 0.7347 0.0688 1.0
O O31 4 0.1805 0.0963 0.9846 1.0
O O32 4 0.2051 0.0771 0.1920 1.0
O O33 4 0.4507 0.7379 0.3542 1.0
]
|
[0.8,0.425,0.257,0.298,0.304,0.686,0.324,0.317,0.337,0.417,0.288,0.551,0.842,0.313,0.593,0.506,0.986,0.859,0.272,0.407,1.0,0.975,0.873,0.682,0.666,0.658,0.642,0.637,0.628,0.624,0.607,0.607,0.596,0.521,0.516,0.514,0.504,0.49,0.48,0.479]
|
COD
|
2016548
|
C16H18O10
|
data_[H72C64O40]
loop_
_atom_type_symbol
_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 [12.1198]
_cell_length_b [12.5461]
_cell_length_c [13.2003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8O5]
_chemical_formula_sum '[H72 C64 O40]'
_cell_volume [1711.5119]
_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 0.0801 0.6046 0.6811 1.0
H H1 4 0.0866 0.7000 0.3142 1.0
H H2 4 0.0937 0.2384 0.6944 1.0
H H3 4 0.0972 0.1171 0.0291 1.0
H H4 4 0.1870 0.6280 0.1660 1.0
H H5 4 0.2060 0.0008 0.4918 1.0
H H6 4 0.2253 0.1029 0.4299 1.0
H H7 4 0.2275 0.6312 0.5546 1.0
H H8 4 0.2788 0.1033 0.7750 1.0
H H9 4 0.3139 0.1413 0.9043 1.0
H H10 4 0.3310 0.0748 0.5650 1.0
H H11 4 0.3730 0.5641 0.8883 1.0
H H12 4 0.3995 0.0516 0.8910 1.0
H H13 4 0.3999 0.6821 0.8604 1.0
H H14 4 0.4748 0.6391 0.9942 1.0
H H15 4 0.4879 0.1961 0.2510 1.0
H H16 4 0.4991 0.0691 0.2644 1.0
H H17 4 0.4993 0.1257 0.1558 1.0
C C18 4 0.0236 0.7082 0.9859 1.0
C C19 4 0.0392 0.2195 0.1201 1.0
C C20 4 0.0401 0.1358 0.4755 1.0
C C21 4 0.0440 0.5534 0.3566 1.0
C C22 4 0.0653 0.0320 0.1449 1.0
C C23 4 0.0788 0.6690 0.3800 1.0
C C24 4 0.1158 0.0309 0.8423 1.0
C C25 4 0.1185 0.1251 0.1128 1.0
C C26 4 0.1523 0.7208 0.0502 1.0
C C27 4 0.2020 0.6957 0.5025 1.0
C C28 4 0.2385 0.0742 0.5045 1.0
C C29 4 0.2630 0.1347 0.1947 1.0
C C30 4 0.3118 0.0803 0.8569 1.0
C C31 4 0.3159 0.7310 0.4934 1.0
C C32 4 0.3927 0.6375 0.9177 1.0
C C33 4 0.4639 0.1284 0.2077 1.0
O O34 4 0.0181 0.5788 0.1121 1.0
O O35 4 0.0783 0.1237 0.8225 1.0
O O36 4 0.1257 0.5624 0.6672 1.0
O O37 4 0.1692 0.1391 0.5439 1.0
O O38 4 0.2280 0.5014 0.3577 1.0
O O39 4 0.2361 0.6711 0.1522 1.0
O O40 4 0.2903 0.6779 0.9326 1.0
O O41 4 0.3171 0.1520 0.2992 1.0
O O42 4 0.3237 0.1197 0.1362 1.0
O O43 4 0.4157 0.6842 0.5346 1.0
]
|
[0.278,0.252,0.119,0.252,0.353,0.323,0.217,0.387,0.523,0.48,0.235,0.345,0.363,0.316,0.168,0.396,0.537,0.287,0.63,0.255,1.0,0.708,0.593,0.415,0.33,0.27,0.259,0.242,0.24,0.238,0.229,0.191,0.18,0.176,0.175,0.167,0.158,0.157,0.143,0.14]
|
COD
|
2219762
|
C16H12Cl4N2
|
data_[H24C32N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0539]
_cell_length_b [14.0170]
_cell_length_c [7.5015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8NCl2]
_chemical_formula_sum '[H24 C32 N4 Cl8]'
_cell_volume [792.6449]
_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 0.0440 0.7083 0.8980 1.0
H H1 4 0.0710 0.0617 0.6600 1.0
H H2 4 0.0905 0.0120 0.3590 1.0
H H3 4 0.1022 0.6277 0.4390 1.0
H H4 4 0.4420 0.6783 0.2980 1.0
H H5 4 0.4470 0.0361 0.6500 1.0
C C6 4 0.0319 0.5311 0.9350 1.0
C C7 4 0.1345 0.6863 0.0025 1.0
C C8 4 0.2108 0.6423 0.5487 1.0
C C9 4 0.2547 0.7364 0.6057 1.0
C C10 4 0.3262 0.5697 0.6421 1.0
C C11 4 0.4121 0.7429 0.2560 1.0
C C12 4 0.4767 0.1827 0.6549 1.0
C C13 4 0.4842 0.5880 0.7907 1.0
N N14 4 0.1626 0.5995 0.0490 1.0
Cl Cl15 4 0.2733 0.0474 0.0708 1.0
Cl Cl16 4 0.2801 0.2083 0.4703 1.0
]
|
[0.199,0.316,0.301,0.14,0.282,0.612,0.316,0.275,0.507,0.403,0.578,0.319,0.837,0.234,0.815,0.495,0.772,0.405,0.455,0.508,1.0,0.923,0.874,0.568,0.446,0.414,0.38,0.359,0.334,0.261,0.257,0.25,0.243,0.228,0.213,0.203,0.196,0.193,0.17,0.167]
|
COD
|
2219867
|
C28H18CoN2O12
|
data_[Co4H72C112N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6682]
_cell_length_b [11.0490]
_cell_length_c [22.6563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH18C28(NO6)2]
_chemical_formula_sum '[Co4 H72 C112 N8 O48]'
_cell_volume [2617.8684]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.1480 0.2500 1.0
H H1 8 0.0713 0.4610 0.0439 1.0
H H2 8 0.1133 0.2084 0.4678 1.0
H H3 8 0.1326 0.1222 0.9258 1.0
H H4 8 0.1644 0.0523 0.8053 1.0
H H5 8 0.1705 0.2586 0.8062 1.0
H H6 8 0.1842 0.3486 0.2819 1.0
H H7 8 0.1892 0.4453 0.7808 1.0
H H8 8 0.2360 0.0843 0.1053 1.0
H H9 8 0.2477 0.2863 0.5982 1.0
C C10 8 0.0054 0.1717 0.5293 1.0
C C11 8 0.0189 0.1501 0.1389 1.0
C C12 8 0.0336 0.1797 0.4722 1.0
C C13 8 0.0551 0.1458 0.0786 1.0
C C14 8 0.0966 0.0948 0.7823 1.0
C C15 8 0.1007 0.2186 0.7833 1.0
C C16 8 0.1029 0.2059 0.5830 1.0
C C17 8 0.1084 0.3907 0.2685 1.0
C C18 8 0.1118 0.4853 0.7684 1.0
C C19 8 0.1137 0.1293 0.9639 1.0
C C20 8 0.1668 0.4449 0.9919 1.0
C C21 8 0.1751 0.1057 0.0716 1.0
C C22 8 0.2046 0.0975 0.0146 1.0
C C23 4 0.0000 0.2844 0.7500 1.0
C C24 4 0.0000 0.4188 0.7500 1.0
N N25 4 0.0000 0.0322 0.7500 1.0
N N26 4 0.0000 0.3274 0.2500 1.0
O O27 8 0.0887 0.4801 0.9459 1.0
O O28 8 0.0965 0.1564 0.3567 1.0
O O29 8 0.1017 0.1736 0.6335 1.0
O O30 8 0.1073 0.1467 0.1857 1.0
O O31 8 0.1421 0.4432 0.0448 1.0
O O32 8 0.1921 0.2752 0.5685 1.0
]
|
[0.423,0.491,0.177,0.26,0.287,0.294,0.433,0.691,0.347,0.451,0.267,0.564,0.548,0.723,0.58,0.414,0.532,0.71,0.59,0.826,1.0,0.756,0.609,0.594,0.473,0.456,0.431,0.348,0.335,0.301,0.287,0.278,0.272,0.254,0.223,0.219,0.218,0.195,0.192,0.18]
|
COD
|
2224630
|
C8H4ClNO2
|
data_[H16C32N4Cl4O8]
loop_
_atom_type_symbol
_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 [7.2450]
_cell_length_b [8.6080]
_cell_length_c [12.4700]
_cell_angle_alpha [86.9500]
_cell_angle_beta [78.0200]
_cell_angle_gamma [84.8900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C8NClO2]
_chemical_formula_sum '[H16 C32 N4 Cl4 O8]'
_cell_volume [757.2482]
_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 0.1019 0.4674 0.6702 1.0
H H1 2 0.1201 0.7328 0.6261 1.0
H H2 2 0.1282 0.0889 0.2384 1.0
H H3 2 0.1866 0.3757 0.9710 1.0
H H4 2 0.2321 0.2834 0.5435 1.0
H H5 2 0.2948 0.2710 0.1235 1.0
H H6 2 0.3737 0.8832 0.0031 1.0
H H7 2 0.4599 0.7099 0.2550 1.0
C C8 2 0.0469 0.7416 0.0075 1.0
C C9 2 0.0833 0.9115 0.8456 1.0
C C10 2 0.0841 0.1319 0.1775 1.0
C C11 2 0.1181 0.3028 0.0167 1.0
C C12 2 0.1483 0.8492 0.9383 1.0
C C13 2 0.1629 0.4991 0.6003 1.0
C C14 2 0.1735 0.6597 0.5739 1.0
C C15 2 0.1833 0.2398 0.1086 1.0
C C16 2 0.2210 0.0242 0.7947 1.0
C C17 2 0.2399 0.3892 0.5258 1.0
C C18 2 0.2638 0.7090 0.4697 1.0
C C19 2 0.3300 0.4400 0.4231 1.0
C C20 2 0.3423 0.5985 0.3954 1.0
C C21 2 0.3646 0.0178 0.8714 1.0
C C22 2 0.4285 0.3544 0.3265 1.0
C C23 2 0.4996 0.5186 0.7601 1.0
N N24 2 0.3136 0.9103 0.9516 1.0
N N25 2 0.4403 0.6203 0.2873 1.0
Cl Cl26 2 0.1291 0.6679 0.1240 1.0
Cl Cl27 2 0.2864 0.9053 0.4342 1.0
O O28 2 0.2217 0.0991 0.7187 1.0
O O29 2 0.4091 0.5419 0.8512 1.0
O O30 2 0.4519 0.2163 0.3096 1.0
O O31 2 0.4995 0.1009 0.8615 1.0
]
|
[0.294,0.334,0.264,0.297,0.305,0.277,0.605,0.275,0.483,0.191,0.583,0.283,0.383,0.339,0.489,0.389,0.173,0.399,0.473,0.355,1.0,0.949,0.444,0.34,0.299,0.239,0.22,0.189,0.182,0.178,0.14,0.137,0.134,0.124,0.113,0.111,0.103,0.102,0.099,0.099]
|
COD
|
2204703
|
C58H48B2Cu2F8N8P2
|
data_[Cu2B2P2H48C58N8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
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 [P-1]
_cell_length_a [10.2620]
_cell_length_b [10.7670]
_cell_length_c [13.4370]
_cell_angle_alpha [81.7900]
_cell_angle_beta [82.5150]
_cell_angle_gamma [84.7240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuBPH24C29(NF)4]
_chemical_formula_sum '[Cu2 B2 P2 H48 C58 N8 F8]'
_cell_volume [1452.8541]
_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 0.4718 0.1508 0.6440 1.0
B B1 2 0.2387 0.6213 0.7320 0.2
B B2 2 0.2933 0.6554 0.7554 0.8
P P3 2 0.3460 0.8682 0.2838 1.0
H H4 2 0.0793 0.8470 0.6001 1.0
H H5 2 0.0814 0.2552 0.2043 1.0
H H6 2 0.0887 0.2780 0.6099 1.0
H H7 2 0.0939 0.7625 0.2735 1.0
H H8 2 0.0940 0.2367 0.4483 1.0
H H9 2 0.1198 0.0554 0.2859 1.0
H H10 2 0.1218 0.8948 0.8436 1.0
H H11 2 0.1257 0.2403 0.9204 1.0
H H12 2 0.2176 0.7425 0.9839 1.0
H H13 2 0.2240 0.8806 0.0977 1.0
H H14 2 0.2372 0.3410 0.0853 1.0
H H15 2 0.2503 0.5152 0.3471 1.0
H H16 2 0.2613 0.8869 0.4882 1.0
H H17 2 0.2629 0.5744 0.5026 1.0
H H18 2 0.2832 0.9469 0.7118 1.0
H H19 2 0.2927 0.2777 0.7944 1.0
H H20 2 0.3345 0.5522 0.9993 1.0
H H21 2 0.3471 0.3219 0.3104 1.0
H H22 2 0.3583 0.4360 0.6220 1.0
H H23 2 0.4358 0.2345 0.0520 1.0
H H24 2 0.4572 0.1112 0.3725 1.0
H H25 2 0.4642 0.4976 0.1279 1.0
H H26 2 0.4723 0.6341 0.2446 1.0
H H27 2 0.4822 0.0382 0.1367 1.0
C C28 2 0.0171 0.2442 0.5906 1.0
C C29 2 0.0204 0.2196 0.4948 1.0
C C30 2 0.0824 0.8297 0.5339 1.0
C C31 2 0.0917 0.7803 0.3394 1.0
C C32 2 0.1100 0.0603 0.8980 1.0
C C33 2 0.1558 0.9733 0.8345 1.0
C C34 2 0.1594 0.1780 0.8808 1.0
C C35 2 0.1617 0.2101 0.1897 1.0
C C36 2 0.1854 0.0915 0.2393 1.0
C C37 2 0.1904 0.8541 0.4669 1.0
C C38 2 0.1974 0.8317 0.3684 1.0
C C39 2 0.2537 0.0045 0.7567 1.0
C C40 2 0.2544 0.2613 0.1201 1.0
C C41 2 0.2575 0.1996 0.8049 1.0
C C42 2 0.2686 0.7205 0.0370 1.0
C C43 2 0.2719 0.8029 0.1051 1.0
C C44 2 0.2911 0.4607 0.3958 1.0
C C45 2 0.2970 0.4952 0.4879 1.0
C C46 2 0.3062 0.0246 0.2207 1.0
C C47 2 0.3386 0.6076 0.0457 1.0
C C48 2 0.3455 0.3452 0.3747 1.0
C C49 2 0.3469 0.7705 0.1854 1.0
C C50 2 0.3539 0.4117 0.5589 1.0
C C51 2 0.3723 0.1979 0.1003 1.0
C C52 2 0.3976 0.2645 0.4503 1.0
C C53 2 0.3999 0.0803 0.1504 1.0
C C54 2 0.4151 0.5748 0.1226 1.0
C C55 2 0.4198 0.6564 0.1925 1.0
C C56 2 0.4474 0.1368 0.4365 1.0
N N57 2 0.0082 0.0502 0.9896 1.0
N N58 2 0.3069 0.1144 0.7440 1.0
N N59 2 0.4038 0.2963 0.5417 1.0
N N60 2 0.4772 0.0606 0.5120 1.0
F F61 2 0.1400 0.5550 0.7120 0.2
F F62 2 0.1708 0.6932 0.8004 1.0
F F63 2 0.3150 0.6877 0.6550 1.0
F F64 2 0.3154 0.5279 0.7815 1.0
F F65 2 0.3863 0.7144 0.7911 0.8
]
|
[0.234,0.233,0.231,0.23,0.19,0.358,0.277,0.537,0.16,0.3,0.392,0.216,0.332,0.29,0.222,0.27,0.437,0.521,0.275,0.505,1.0,0.834,0.818,0.714,0.633,0.585,0.528,0.428,0.424,0.399,0.395,0.39,0.387,0.374,0.334,0.292,0.283,0.274,0.271,0.266]
|
COD
|
2108610
|
C16H18O4
|
data_[H72C64O16]
loop_
_atom_type_symbol
_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 [13.1000]
_cell_length_b [7.6709]
_cell_length_c [15.2881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9(C4O)2]
_chemical_formula_sum '[H72 C64 O16]'
_cell_volume [1441.9664]
_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 0.0373 0.0330 0.3036 1.0
H H1 4 0.0406 0.6790 0.9329 1.0
H H2 4 0.1334 0.0959 0.7533 1.0
H H3 4 0.1352 0.6869 0.4863 1.0
H H4 4 0.1359 0.5900 0.3015 1.0
H H5 4 0.1404 0.6159 0.0217 1.0
H H6 4 0.1498 0.2469 0.5467 1.0
H H7 4 0.2259 0.0536 0.8512 1.0
H H8 4 0.2260 0.0248 0.3718 1.0
H H9 4 0.2357 0.2205 0.1490 1.0
H H10 4 0.2449 0.7269 0.6458 1.0
H H11 4 0.2540 0.1327 0.0606 1.0
H H12 4 0.3881 0.6056 0.5024 1.0
H H13 4 0.3946 0.6517 0.2587 1.0
H H14 4 0.3966 0.1270 0.3727 1.0
H H15 4 0.4165 0.1417 0.1768 1.0
H H16 4 0.4832 0.6392 0.6000 1.0
H H17 4 0.4924 0.7179 0.5060 1.0
C C18 4 0.0282 0.5940 0.6853 1.0
C C19 4 0.0793 0.5211 0.7715 1.0
C C20 4 0.0912 0.6707 0.6378 1.0
C C21 4 0.0920 0.7138 0.9939 1.0
C C22 4 0.1495 0.0351 0.8129 1.0
C C23 4 0.1920 0.5257 0.8121 1.0
C C24 4 0.2028 0.6746 0.6784 1.0
C C25 4 0.2269 0.2363 0.0832 1.0
C C26 4 0.2552 0.6027 0.7668 1.0
C C27 4 0.3753 0.6111 0.8089 1.0
C C28 4 0.3971 0.1219 0.6142 1.0
C C29 4 0.4328 0.7470 0.2951 1.0
C C30 4 0.4345 0.0281 0.3621 1.0
C C31 4 0.4424 0.6898 0.5391 1.0
C C32 4 0.4538 0.5245 0.1007 1.0
C C33 4 0.4543 0.2410 0.1667 1.0
O O34 4 0.0341 0.7385 0.5525 1.0
O O35 4 0.0819 0.1010 0.8602 1.0
O O36 4 0.2869 0.1150 0.5734 1.0
O O37 4 0.3894 0.6566 0.0516 1.0
]
|
[0.305,0.277,0.278,0.339,0.195,0.409,0.222,0.823,0.398,0.245,0.305,0.432,0.432,0.482,0.293,0.188,0.466,0.38,0.837,0.687,1.0,0.872,0.853,0.683,0.576,0.482,0.478,0.394,0.323,0.317,0.293,0.249,0.237,0.224,0.213,0.191,0.145,0.141,0.14,0.139]
|
COD
|
2241283
|
C20H34Cl2N2O8Re2
|
data_[Re4H68C40N4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5589]
_cell_length_b [17.0970]
_cell_length_c [10.0494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReH17C10NClO4]
_chemical_formula_sum '[Re4 H68 C40 N4 Cl4 O16]'
_cell_volume [1414.7740]
_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
[
Re Re0 4 0.0341 0.0294 0.4129 1.0
H H1 4 0.0650 0.7134 0.5374 1.0
H H2 4 0.0711 0.7387 0.1756 1.0
H H3 4 0.1109 0.6697 0.6838 1.0
H H4 4 0.1391 0.2384 0.7004 1.0
H H5 4 0.1606 0.1419 0.9367 1.0
H H6 4 0.1676 0.5365 0.5525 1.0
H H7 4 0.2011 0.2333 0.9491 1.0
H H8 4 0.2273 0.5959 0.4534 1.0
H H9 4 0.2535 0.5038 0.4409 1.0
H H10 4 0.2775 0.7114 0.9447 1.0
H H11 4 0.2984 0.1894 0.7726 1.0
H H12 4 0.3891 0.1670 0.4609 1.0
H H13 4 0.4104 0.7423 0.5610 1.0
H H14 4 0.4236 0.7445 0.4053 1.0
H H15 4 0.4615 0.0602 0.3503 1.0
H H16 4 0.4641 0.6352 0.2055 1.0
H H17 4 0.4768 0.6204 0.9245 1.0
C C18 4 0.0440 0.7109 0.6284 1.0
C C19 4 0.1121 0.1214 0.6629 1.0
C C20 4 0.1342 0.1929 0.8893 1.0
C C21 4 0.1786 0.1900 0.7527 1.0
C C22 4 0.2515 0.5467 0.5050 1.0
C C23 4 0.2915 0.5662 0.0791 1.0
C C24 4 0.3925 0.7257 0.9773 1.0
C C25 4 0.4094 0.5526 0.6067 1.0
C C26 4 0.4563 0.6022 0.1230 1.0
C C27 4 0.4947 0.6521 0.0097 1.0
N N28 4 0.4670 0.0573 0.8138 1.0
Cl Cl29 4 0.1182 0.0971 0.2223 1.0
O O30 4 0.0507 0.0631 0.7111 1.0
O O31 4 0.1182 0.1219 0.5371 1.0
O O32 4 0.1877 0.5802 0.1472 1.0
O O33 4 0.2558 0.5217 0.9728 1.0
]
|
[0.119,0.335,0.117,0.365,0.24,0.956,0.98,0.626,0.433,0.292,0.989,0.71,0.858,0.503,0.186,0.264,0.734,0.32,0.904,0.764,1.0,0.8,0.792,0.746,0.685,0.656,0.614,0.602,0.598,0.59,0.57,0.567,0.561,0.549,0.548,0.547,0.529,0.529,0.523,0.517]
|
COD
|
2205381
|
C18H23NS2
|
data_[H92C72S8N4]
loop_
_atom_type_symbol
_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_12_12_1]
_cell_length_a [9.9080]
_cell_length_b [10.4420]
_cell_length_c [16.6030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H23C18S2N]
_chemical_formula_sum '[H92 C72 S8 N4]'
_cell_volume [1717.7354]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0040 0.9730 0.0697 1.0
H H1 4 0.0180 0.3930 0.9035 1.0
H H2 4 0.0200 0.1380 0.8970 1.0
H H3 4 0.0260 0.7960 0.9684 1.0
H H4 4 0.0360 0.7260 0.4716 1.0
H H5 4 0.0430 0.4610 0.8232 1.0
H H6 4 0.0470 0.1160 0.1818 1.0
H H7 4 0.0510 0.3880 0.2956 1.0
H H8 4 0.0610 0.5740 0.6805 1.0
H H9 4 0.1010 0.6780 0.3375 1.0
H H10 4 0.1130 0.8390 0.8443 1.0
H H11 4 0.1170 0.1810 0.0490 1.0
H H12 4 0.1450 0.3480 0.8611 1.0
H H13 4 0.1450 0.5230 0.4388 1.0
H H14 4 0.1530 0.3380 0.3636 1.0
H H15 4 0.1670 0.1810 0.5102 1.0
H H16 4 0.1800 0.7520 0.5642 1.0
H H17 4 0.1900 0.4410 0.3085 1.0
H H18 4 0.1980 0.1550 0.7619 1.0
H H19 4 0.2080 0.8880 0.6764 1.0
H H20 4 0.2160 0.4370 0.6438 1.0
H H21 4 0.2170 0.8830 0.1319 1.0
H H22 4 0.2320 0.7660 0.7364 1.0
C C23 4 0.0181 0.2691 0.5754 1.0
C C24 4 0.0265 0.6346 0.3616 1.0
C C25 4 0.0284 0.7770 0.6962 1.0
C C26 4 0.0298 0.2548 0.7204 1.0
C C27 4 0.0298 0.9443 0.3998 1.0
C C28 4 0.0313 0.2201 0.0723 1.0
C C29 4 0.0345 0.7969 0.8492 1.0
C C30 4 0.0497 0.6527 0.6458 1.0
C C31 4 0.0513 0.3778 0.8504 1.0
C C32 4 0.0728 0.5088 0.3995 1.0
C C33 4 0.1214 0.4115 0.3376 1.0
C C34 4 0.1370 0.2012 0.5677 1.0
C C35 4 0.1510 0.1875 0.7127 1.0
C C36 4 0.1836 0.8011 0.6905 1.0
C C37 4 0.1894 0.7038 0.6192 1.0
C C38 4 0.1976 0.3903 0.1167 1.0
C C39 4 0.2038 0.1612 0.6365 1.0
C C40 4 0.2042 0.5162 0.1318 1.0
S S41 4 0.0471 0.5879 0.1252 1.0
S S42 4 0.1947 0.9294 0.4197 1.0
N N43 4 0.0656 0.3506 0.0982 1.0
]
|
[0.204,0.222,0.222,0.199,0.315,0.275,0.275,0.4,0.4,0.491,0.403,0.3,0.3,0.434,0.282,0.256,0.282,0.855,0.407,0.434,1.0,0.894,0.877,0.716,0.479,0.472,0.47,0.456,0.451,0.441,0.433,0.43,0.429,0.398,0.369,0.367,0.365,0.365,0.365,0.353]
|
COD
|
2220796
|
C29H41NO5S
|
data_[H164C116S4N4O20]
loop_
_atom_type_symbol
_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 [8.6720]
_cell_length_b [17.1110]
_cell_length_c [18.8201]
_cell_angle_alpha [86.4785]
_cell_angle_beta [83.9245]
_cell_angle_gamma [85.4033]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H41C29SNO5]
_chemical_formula_sum '[H164 C116 S4 N4 O20]'
_cell_volume [2764.0817]
_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 0.0052 0.5618 0.5426 1.0
H H1 2 0.0112 0.4121 0.5767 1.0
H H2 2 0.0181 0.8324 0.0465 1.0
H H3 2 0.0230 0.2371 0.7604 1.0
H H4 2 0.0275 0.0231 0.4216 1.0
H H5 2 0.0330 0.1586 0.6497 1.0
H H6 2 0.0393 0.3789 0.2492 1.0
H H7 2 0.0573 0.7109 0.3525 1.0
H H8 2 0.0639 0.2009 0.8813 1.0
H H9 2 0.0679 0.0946 0.0892 1.0
H H10 2 0.0717 0.9938 0.6400 1.0
H H11 2 0.0719 0.5043 0.7130 1.0
H H12 2 0.0758 0.8293 0.5838 1.0
H H13 2 0.0759 0.6955 0.6218 1.0
H H14 2 0.0783 0.6814 0.1152 1.0
H H15 2 0.0804 0.5651 0.9485 1.0
H H16 2 0.0931 0.6878 0.2334 1.0
H H17 2 0.0945 0.0405 0.5657 1.0
H H18 2 0.1022 0.3622 0.4405 1.0
H H19 2 0.1039 0.8278 0.3988 1.0
H H20 2 0.1044 0.7168 0.4992 1.0
H H21 2 0.1071 0.8869 0.8127 1.0
H H22 2 0.1178 0.3357 0.5600 1.0
H H23 2 0.1238 0.9697 0.0463 1.0
H H24 2 0.1332 0.8659 0.3211 1.0
H H25 2 0.1402 0.2383 0.2640 1.0
H H26 2 0.1622 0.7066 0.0406 1.0
H H27 2 0.1630 0.8489 0.6488 1.0
H H28 2 0.1674 0.1173 0.7937 1.0
H H29 2 0.1747 0.6153 0.6159 1.0
H H30 2 0.1772 0.4183 0.5358 1.0
H H31 2 0.1820 0.8418 0.2077 1.0
H H32 2 0.1867 0.5511 0.1052 1.0
H H33 2 0.1949 0.4286 0.9781 1.0
H H34 2 0.1967 0.9271 0.5117 1.0
H H35 2 0.2047 0.7306 0.7070 1.0
H H36 2 0.2131 0.6388 0.4915 1.0
H H37 2 0.2197 0.3750 0.7381 1.0
H H38 2 0.2255 0.7343 0.3261 1.0
H H39 2 0.2277 0.9903 0.7554 1.0
H H40 2 0.2283 0.8302 0.9837 0.56
H H41 2 0.2421 0.1155 0.2298 1.0
H H42 2 0.2443 0.8594 0.9779 0.44
H H43 2 0.2464 0.2017 0.4792 1.0
H H44 2 0.2725 0.5102 0.2875 1.0
H H45 2 0.2822 0.5696 0.0316 1.0
H H46 2 0.2960 0.9440 0.5731 1.0
H H47 2 0.2977 0.7672 0.2016 1.0
H H48 2 0.3015 0.7686 0.8135 1.0
H H49 2 0.3099 0.7869 0.5206 1.0
H H50 2 0.3106 0.3036 0.9933 1.0
H H51 2 0.3109 0.8796 0.0937 1.0
H H52 2 0.3194 0.6552 0.7067 1.0
H H53 2 0.3230 0.6454 0.1569 1.0
H H54 2 0.3408 0.3861 0.3346 1.0
H H55 2 0.3453 0.2565 0.7729 1.0
H H56 2 0.3537 0.0791 0.0783 0.44
H H57 2 0.3542 0.7802 0.9779 0.44
H H58 2 0.3546 0.5252 0.5536 1.0
H H59 2 0.3582 0.0761 0.4654 1.0
H H60 2 0.3631 0.0815 0.0635 0.56
H H61 2 0.3682 0.6410 0.8177 1.0
H H62 2 0.3688 0.9809 0.2031 1.0
H H63 2 0.3735 0.9512 0.9655 0.56
H H64 2 0.3868 0.4558 0.0836 1.0
H H65 2 0.3884 0.7825 0.9838 0.56
H H66 2 0.3937 0.1707 0.0521 0.56
H H67 2 0.3975 0.8966 0.8996 0.56
H H68 2 0.4034 0.6671 0.0802 1.0
H H69 2 0.4039 0.8133 0.5803 1.0
H H70 2 0.4048 0.6169 0.3167 1.0
H H71 2 0.4081 0.7987 0.0940 1.0
H H72 2 0.4108 0.4994 0.1520 1.0
H H73 2 0.4174 0.1167 0.9869 0.56
H H74 2 0.4180 0.4014 0.6024 1.0
H H75 2 0.4189 0.8101 0.6972 1.0
H H76 2 0.4229 0.6808 0.8827 1.0
H H77 2 0.4295 0.1517 0.1032 0.44
H H78 2 0.4410 0.1472 0.9795 0.44
H H79 2 0.4501 0.6603 0.5231 1.0
H H80 2 0.4518 0.9306 0.0150 0.44
H H81 2 0.4544 0.3048 0.4220 1.0
H H82 2 0.4567 0.3422 0.1822 1.0
H H83 2 0.4666 0.2660 0.3021 1.0
H H84 2 0.4750 0.7862 0.8154 1.0
H H85 2 0.4801 0.9314 0.8951 0.44
H H86 2 0.4807 0.9430 0.4391 1.0
H H87 2 0.4916 0.4806 0.9208 1.0
H H88 2 0.4968 0.8667 0.2405 1.0
C C89 2 0.0096 0.5861 0.7828 1.0
C C90 2 0.0126 0.0872 0.8769 1.0
C C91 2 0.0132 0.6055 0.8541 1.0
C C92 2 0.0191 0.0519 0.1126 1.0
C C93 2 0.0205 0.8301 0.0976 1.0
C C94 2 0.0225 0.3856 0.4748 1.0
C C95 2 0.0551 0.9773 0.0875 1.0
C C96 2 0.0728 0.9900 0.5897 1.0
C C97 2 0.0741 0.5156 0.7606 1.0
C C98 2 0.0763 0.5519 0.9019 1.0
C C99 2 0.0779 0.8273 0.3513 1.0
C C100 2 0.0830 0.7426 0.2445 1.0
C C101 2 0.0852 0.9371 0.8287 1.0
C C102 2 0.0912 0.3871 0.5417 1.0
C C103 2 0.1169 0.7492 0.3230 1.0
C C104 2 0.1203 0.0742 0.8178 1.0
C C105 2 0.1264 0.6646 0.5198 1.0
C C106 2 0.1394 0.4771 0.8809 1.0
C C107 2 0.1425 0.4591 0.8081 1.0
C C108 2 0.1546 0.9994 0.7941 1.0
C C109 2 0.1647 0.6689 0.5951 1.0
C C110 2 0.1710 0.8469 0.5970 1.0
C C111 2 0.1714 0.7040 0.0916 1.0
C C112 2 0.1923 0.7879 0.1945 1.0
C C113 2 0.1949 0.9283 0.5637 1.0
C C114 2 0.2003 0.4189 0.9299 1.0
C C115 2 0.2138 0.3864 0.7863 1.0
C C116 2 0.2266 0.1644 0.3240 1.0
C C117 2 0.2623 0.1521 0.3959 1.0
C C118 2 0.2634 0.3481 0.9079 1.0
C C119 2 0.2667 0.1071 0.2767 1.0
C C120 2 0.2748 0.3322 0.8341 1.0
C C121 2 0.2877 0.5676 0.0830 1.0
C C122 2 0.3072 0.7096 0.6879 1.0
C C123 2 0.3079 0.7909 0.5720 1.0
C C124 2 0.3091 0.6478 0.1063 1.0
C C125 2 0.3142 0.8264 0.0779 1.0
C C126 2 0.3321 0.8312 0.9982 1.0
C C127 2 0.3366 0.0835 0.4179 1.0
C C128 2 0.3447 0.0349 0.2981 1.0
C C129 2 0.3529 0.5033 0.3187 1.0
C C130 2 0.3800 0.0228 0.3700 1.0
C C131 2 0.3912 0.9741 0.2505 1.0
C C132 2 0.3916 0.4290 0.3468 1.0
C C133 2 0.4066 0.7511 0.7975 1.0
C C134 2 0.4076 0.5046 0.1005 1.0
C C135 2 0.4120 0.8997 0.9497 0.56
C C136 2 0.4252 0.5663 0.3369 1.0
C C137 2 0.4267 0.5184 0.5869 1.0
C C138 2 0.4269 0.1189 0.0371 0.56
C C139 2 0.4293 0.7555 0.7149 1.0
C C140 2 0.4371 0.6768 0.8316 1.0
C C141 2 0.4496 0.1032 0.0794 0.44
C C142 2 0.4578 0.9512 0.3917 1.0
C C143 2 0.4579 0.6643 0.5736 1.0
C C144 2 0.4656 0.4441 0.6158 1.0
C C145 2 0.4674 0.9056 0.2731 1.0
C C146 2 0.4814 0.8811 0.9932 0.44
C C147 2 0.4952 0.5832 0.6058 1.0
C C148 2 0.4999 0.1062 0.6555 1.0
S S149 2 0.0645 0.3009 0.1170 1.0
S S150 2 0.4115 0.1976 0.6238 1.0
N N151 2 0.1740 0.7869 0.1155 1.0
N N152 2 0.3094 0.7087 0.6069 1.0
O O153 2 0.0254 0.7195 0.9380 1.0
O O154 2 0.0478 0.2477 0.1805 1.0
O O155 2 0.1545 0.2359 0.3065 1.0
O O156 2 0.2201 0.2134 0.4391 1.0
O O157 2 0.2260 0.3104 0.0918 1.0
O O158 2 0.3087 0.2275 0.6835 1.0
O O159 2 0.3203 0.2894 0.9521 1.0
O O160 2 0.3263 0.1786 0.5662 1.0
O O161 2 0.3456 0.2609 0.8160 1.0
O O162 2 0.4657 0.7526 0.3995 1.0
]
|
[0.261,0.249,0.266,0.211,0.178,0.204,0.244,0.272,0.185,0.272,0.198,0.249,0.25,0.387,0.115,0.242,0.509,0.309,0.271,0.255,1.0,0.62,0.341,0.318,0.292,0.258,0.252,0.227,0.227,0.211,0.196,0.169,0.152,0.151,0.148,0.14,0.14,0.139,0.135,0.131]
|
COD
|
2215075
|
C4H3BrO3S2
|
data_[H24C32S16Br8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [13.7633]
_cell_length_b [14.4540]
_cell_length_c [7.7020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H3C4S2BrO3]
_chemical_formula_sum '[H24 C32 S16 Br8 O24]'
_cell_volume [1532.1954]
_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 0.0426 0.0870 0.5583 1.0
H H1 8 0.1596 0.2105 0.6191 1.0
H H2 8 0.1927 0.0709 0.8966 1.0
C C3 8 0.0279 0.1498 0.5543 1.0
C C4 8 0.0548 0.1936 0.0763 1.0
C C5 8 0.0605 0.6842 0.9861 1.0
C C6 8 0.0950 0.2209 0.5897 1.0
S S7 8 0.0657 0.6979 0.4827 1.0
S S8 8 0.1130 0.0885 0.1156 1.0
Br Br9 8 0.1723 0.6152 0.0338 1.0
O O10 8 0.0427 0.0277 0.1908 1.0
O O11 8 0.1472 0.0415 0.9374 1.0
O O12 8 0.1999 0.1114 0.2096 1.0
]
|
[0.136,0.302,0.287,0.55,0.395,0.524,0.388,0.885,0.187,0.2,0.676,0.756,0.384,0.516,0.891,0.587,0.653,0.991,0.35,0.452,1.0,0.567,0.494,0.432,0.272,0.271,0.247,0.243,0.236,0.21,0.176,0.172,0.172,0.166,0.149,0.144,0.142,0.142,0.138,0.137]
|
COD
|
2020446
|
C14H15N3O
|
data_[H60C56N12O4]
loop_
_atom_type_symbol
_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 [17.0839]
_cell_length_b [4.2350]
_cell_length_c [16.2258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C14N3O]
_chemical_formula_sum '[H60 C56 N12 O4]'
_cell_volume [1171.0145]
_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 0.0079 0.5950 0.0689 1.0
H H1 4 0.0189 0.7060 0.6964 1.0
H H2 4 0.1582 0.6324 0.7287 1.0
H H3 4 0.1771 0.5349 0.1878 1.0
H H4 4 0.2095 0.5653 0.5426 1.0
H H5 4 0.2447 0.7053 0.7018 1.0
H H6 4 0.2505 0.2411 0.5202 1.0
H H7 4 0.2801 0.6663 0.9452 1.0
H H8 4 0.3055 0.1965 0.7008 1.0
H H9 4 0.3314 0.6738 0.0817 1.0
H H10 4 0.3756 0.0007 0.0676 1.0
H H11 4 0.4030 0.6862 0.0232 1.0
H H12 4 0.4307 0.0844 0.2195 1.0
H H13 4 0.4407 0.1673 0.9598 1.0
H H14 4 0.4979 0.0912 0.3501 1.0
C C15 4 0.0294 0.1921 0.8361 1.0
C C16 4 0.0982 0.2217 0.4659 1.0
C C17 4 0.1583 0.0415 0.8510 1.0
C C18 4 0.1640 0.1248 0.9335 1.0
C C19 4 0.1981 0.7032 0.2244 1.0
C C20 4 0.2308 0.0554 0.9970 1.0
C C21 4 0.2968 0.0574 0.8201 1.0
C C22 4 0.3004 0.6269 0.4674 1.0
C C23 4 0.3326 0.1929 0.7540 1.0
C C24 4 0.3375 0.0416 0.8983 1.0
C C25 4 0.3577 0.6979 0.5416 1.0
C C26 4 0.4072 0.1773 0.2650 1.0
C C27 4 0.4125 0.1746 0.9073 1.0
C C28 4 0.4472 0.1833 0.3420 1.0
N N29 4 0.0321 0.1899 0.4125 1.0
N N30 4 0.0885 0.0588 0.8030 1.0
N N31 4 0.2194 0.5721 0.3067 1.0
O O32 4 0.0975 0.1224 0.5385 1.0
]
|
[0.494,0.738,0.134,0.249,0.483,0.087,0.533,0.3,0.746,0.249,0.834,0.533,0.231,0.552,0.494,0.775,0.188,0.491,0.241,0.292,1.0,0.631,0.502,0.472,0.466,0.228,0.201,0.174,0.171,0.158,0.154,0.147,0.146,0.143,0.139,0.13,0.096,0.094,0.093,0.093]
|
COD
|
2214811
|
C12H14Cl2Hf
|
data_[Hf4H56C48Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1368]
_cell_length_b [15.4218]
_cell_length_c [6.5656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfH14(C6Cl)2]
_chemical_formula_sum '[Hf4 H56 C48 Cl8]'
_cell_volume [1228.8919]
_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
[
Hf Hf0 4 0.0805 0.2500 0.9018 1.0
H H1 8 0.0358 0.6699 0.7415 1.0
H H2 8 0.0367 0.6071 0.3453 1.0
H H3 8 0.1448 0.0974 0.1775 1.0
H H4 8 0.1494 0.6732 0.0633 1.0
H H5 8 0.1668 0.5215 0.7655 1.0
H H6 8 0.1782 0.0606 0.6178 1.0
H H7 8 0.2498 0.0554 0.8222 1.0
C C8 8 0.0140 0.6482 0.8708 1.0
C C9 8 0.0143 0.6133 0.2074 1.0
C C10 8 0.0770 0.6505 0.0504 1.0
C C11 8 0.0869 0.1082 0.0834 1.0
C C12 8 0.0882 0.0865 0.8746 1.0
C C13 8 0.1786 0.0414 0.7601 1.0
Cl Cl14 4 0.1299 0.2500 0.5433 1.0
Cl Cl15 4 0.2277 0.7500 0.5120 1.0
]
|
[0.162,0.497,0.678,0.517,0.313,0.875,0.163,0.312,0.67,0.327,0.994,0.676,0.895,0.767,0.628,0.207,0.208,0.588,0.302,0.103,1.0,0.956,0.773,0.764,0.705,0.553,0.545,0.479,0.474,0.461,0.45,0.45,0.446,0.434,0.403,0.381,0.361,0.358,0.338,0.33]
|
COD
|
2105040
|
C5H8O4
|
data_[H32C20O16]
loop_
_atom_type_symbol
_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 [16.3210]
_cell_length_b [4.4250]
_cell_length_c [9.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C5O4]
_chemical_formula_sum '[H32 C20 O16]'
_cell_volume [656.5544]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0040 0.7280 0.8600 1.0
H H1 4 0.0750 0.2380 0.2450 1.0
H H2 4 0.0810 0.0020 0.6240 1.0
H H3 4 0.3050 0.7200 0.7440 1.0
H H4 4 0.3190 0.5040 0.8800 1.0
H H5 4 0.4320 0.6900 0.9910 1.0
H H6 4 0.4360 0.5360 0.3500 1.0
H H7 4 0.4370 0.6550 0.7870 1.0
C C8 4 0.0569 0.1949 0.6497 1.0
C C9 4 0.1759 0.1206 0.0571 1.0
C C10 4 0.2079 0.6147 0.4492 1.0
C C11 4 0.3257 0.6975 0.8519 1.0
C C12 4 0.4159 0.7430 0.3714 1.0
O O13 4 0.0949 0.1027 0.0517 1.0
O O14 4 0.1636 0.7173 0.8760 1.0
O O15 4 0.2200 0.2146 0.6321 1.0
O O16 4 0.2882 0.5957 0.4523 1.0
]
|
[0.169,0.47,0.453,0.281,0.467,0.217,0.121,0.128,0.243,0.392,0.22,0.75,0.254,0.811,0.486,0.725,0.342,0.745,0.764,0.521,1.0,0.45,0.297,0.231,0.219,0.166,0.158,0.141,0.138,0.137,0.131,0.105,0.1,0.096,0.093,0.09,0.088,0.084,0.082,0.077]
|
COD
|
2239298
|
C4H36B12CoN2O32
|
data_[Co1B12H36C4N2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2260]
_cell_length_b [10.1570]
_cell_length_c [11.2980]
_cell_angle_alpha [65.9800]
_cell_angle_beta [74.2000]
_cell_angle_gamma [69.0300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoB12H36C4(NO16)2]
_chemical_formula_sum '[Co1 B12 H36 C4 N2 O32]'
_cell_volume [796.1946]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.5000 0.5000 0.5000 1.0
B B1 2 0.0368 0.5217 0.2997 1.0
B B2 2 0.1266 0.6626 0.6017 1.0
B B3 2 0.1654 0.8741 0.6374 1.0
B B4 2 0.2616 0.4012 0.7608 1.0
B B5 2 0.3625 0.6279 0.7316 1.0
B B6 2 0.3826 0.4015 0.9340 1.0
H H7 2 0.0339 0.8314 0.9550 1.0
H H8 2 0.0462 0.1999 0.8237 1.0
H H9 2 0.0537 0.0701 0.5579 1.0
H H10 2 0.0545 0.8982 0.1646 1.0
H H11 2 0.2028 0.7651 0.0235 1.0
H H12 2 0.2070 0.6390 0.4250 1.0
H H13 2 0.2270 0.1820 0.3140 1.0
H H14 2 0.2347 0.9710 0.8314 1.0
H H15 2 0.2362 0.0065 0.9542 1.0
H H16 2 0.2530 0.9810 0.2230 1.0
H H17 2 0.2628 0.5003 0.3070 1.0
H H18 2 0.3240 0.1180 0.5770 1.0
H H19 2 0.3578 0.8334 0.2430 1.0
H H20 2 0.3780 0.1670 0.2160 1.0
H H21 2 0.4050 0.2664 0.6700 1.0
H H22 2 0.4720 0.3069 0.4220 1.0
H H23 2 0.4795 0.3762 0.0708 1.0
H H24 2 0.4890 0.0410 0.6250 1.0
C C25 2 0.1021 0.8520 0.9999 1.0
C C26 2 0.1640 0.9881 0.9107 1.0
N N27 2 0.0102 0.1185 0.8777 1.0
O O28 2 0.0345 0.3779 0.3711 1.0
O O29 2 0.0840 0.8204 0.5841 1.0
O O30 2 0.1044 0.3712 0.7568 1.0
O O31 2 0.1243 0.0257 0.6102 1.0
O O32 2 0.1795 0.5717 0.2786 1.0
O O33 2 0.2278 0.5695 0.7152 1.0
O O34 2 0.2441 0.6304 0.4877 1.0
O O35 2 0.2705 0.9010 0.2089 1.0
O O36 2 0.2869 0.7834 0.7186 1.0
O O37 2 0.3039 0.3357 0.8914 1.0
O O38 2 0.3139 0.1206 0.2835 1.0
O O39 2 0.4102 0.3460 0.6690 1.0
O O40 2 0.4156 0.5368 0.8591 1.0
O O41 2 0.4216 0.1245 0.5833 1.0
O O42 2 0.4330 0.3267 0.0556 1.0
O O43 2 0.4858 0.3882 0.3745 1.0
]
|
[0.26,0.356,0.334,0.333,0.311,0.279,0.507,0.145,0.342,0.508,0.348,0.375,0.281,0.391,0.513,0.45,0.51,0.326,0.19,0.207,1.0,0.784,0.553,0.524,0.459,0.429,0.428,0.42,0.387,0.383,0.373,0.368,0.335,0.325,0.316,0.309,0.302,0.299,0.294,0.28]
|
COD
|
2220847
|
C16H28CuN2O10
|
data_[Cu2H56C32N4O20]
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/m]
_cell_length_a [13.6390]
_cell_length_b [7.9749]
_cell_length_c [10.9580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuH28C16(NO5)2]
_chemical_formula_sum '[Cu2 H56 C32 N4 O20]'
_cell_volume [1094.9411]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.0934 0.1585 0.0841 1.0
H H2 8 0.0955 0.4017 0.3987 1.0
H H3 8 0.1042 0.1620 0.2349 1.0
H H4 8 0.1559 0.4031 0.6476 1.0
H H5 8 0.1892 0.4120 0.8738 1.0
H H6 8 0.1903 0.2570 0.1944 1.0
H H7 4 0.1636 0.5000 0.3358 1.0
H H8 4 0.2270 0.0000 0.0290 1.0
C C9 8 0.0966 0.0975 0.7552 1.0
C C10 8 0.1438 0.1585 0.1773 1.0
C C11 4 0.1381 0.5000 0.4058 1.0
C C12 4 0.1996 0.5000 0.6549 1.0
C C13 4 0.2114 0.0000 0.2061 1.0
C C14 4 0.2312 0.5000 0.5375 1.0
N N15 4 0.2314 0.5000 0.8880 1.0
O O16 8 0.0527 0.1644 0.6415 1.0
O O17 8 0.1388 0.1726 0.8620 1.0
O O18 4 0.1771 0.0000 0.4527 1.0
]
|
[0.964,0.295,0.385,0.823,0.634,0.473,0.274,0.655,0.547,0.422,0.857,0.481,0.443,0.337,0.318,0.546,0.523,0.905,0.596,0.977,1.0,0.898,0.663,0.625,0.622,0.608,0.551,0.54,0.516,0.5,0.495,0.481,0.474,0.473,0.471,0.469,0.462,0.454,0.448,0.431]
|
COD
|
2206703
|
C6H8ClN3O2
|
data_[H32C24N12Cl4O8]
loop_
_atom_type_symbol
_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 [12.0980]
_cell_length_b [11.0070]
_cell_length_c [6.2950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C6N3ClO2]
_chemical_formula_sum '[H32 C24 N12 Cl4 O8]'
_cell_volume [830.3317]
_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 0.1031 0.1534 0.0032 1.0
H H1 4 0.1063 0.0109 0.0052 1.0
H H2 4 0.1161 0.0839 0.6605 1.0
H H3 4 0.2240 0.1576 0.7457 1.0
H H4 4 0.3205 0.7091 0.6798 1.0
H H5 4 0.4016 0.1513 0.6431 1.0
H H6 4 0.4388 0.1231 0.8866 1.0
H H7 4 0.4920 0.5720 0.7867 1.0
C C8 4 0.1497 0.0833 0.9867 1.0
C C9 4 0.1830 0.0836 0.7650 1.0
C C10 4 0.2219 0.6421 0.2036 1.0
C C11 4 0.3171 0.7069 0.1932 1.0
C C12 4 0.3646 0.5197 0.2245 1.0
C C13 4 0.4344 0.0915 0.7436 1.0
N N14 4 0.1122 0.6872 0.1867 1.0
N N15 4 0.2518 0.5211 0.2240 1.0
N N16 4 0.4051 0.6317 0.2051 1.0
Cl Cl17 4 0.2694 0.0870 0.1885 1.0
O O18 4 0.0330 0.6165 0.1762 1.0
O O19 4 0.1009 0.7011 0.6819 1.0
]
|
[0.164,0.212,0.313,0.197,0.244,0.347,0.488,0.361,0.514,0.492,0.707,0.208,0.26,0.388,0.23,0.677,0.366,0.338,0.187,0.537,1.0,0.441,0.259,0.243,0.209,0.204,0.192,0.15,0.145,0.144,0.136,0.132,0.12,0.12,0.117,0.112,0.11,0.102,0.099,0.098]
|
COD
|
2205401
|
H6K2O10SeTe
|
data_[K8Te4H24Se4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5360]
_cell_length_b [6.4270]
_cell_length_c [13.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2TeH6SeO10]
_chemical_formula_sum '[K8 Te4 H24 Se4 O40]'
_cell_volume [990.7543]
_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 0.1490 0.8004 0.1411 1.0
Te Te1 4 0.2500 0.2500 0.0000 1.0
H H2 8 0.1000 0.4860 0.4410 1.0
H H3 8 0.1120 0.0270 0.9050 1.0
H H4 8 0.1670 0.2750 0.1350 1.0
Se Se5 4 0.0000 0.2875 0.2500 1.0
O O6 8 0.0333 0.4322 0.1640 1.0
O O7 8 0.0994 0.1107 0.9470 1.0
O O8 8 0.1169 0.1409 0.2989 1.0
O O9 8 0.1697 0.4870 0.4898 1.0
O O10 8 0.2327 0.2153 0.1325 1.0
]
|
[0.375,0.875,0.348,0.789,0.357,0.992,0.542,0.61,0.666,0.653,0.177,0.866,0.368,0.772,0.618,0.657,0.407,0.668,0.836,0.657,1.0,0.949,0.88,0.877,0.86,0.853,0.819,0.816,0.754,0.75,0.748,0.736,0.736,0.734,0.72,0.714,0.71,0.677,0.67,0.656]
|
COD
|
2213817
|
C12H12N14Ni
|
data_[Ni4H48C48N56]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6974]
_cell_length_b [8.8399]
_cell_length_c [14.3537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH12(C6N7)2]
_chemical_formula_sum '[Ni4 H48 C48 N56]'
_cell_volume [1610.3154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.2500 0.2500 0.0000 1.0
H H1 8 0.0125 0.1188 0.1694 1.0
H H2 8 0.0601 0.2224 0.4763 1.0
H H3 8 0.0720 0.1292 0.8135 1.0
H H4 8 0.1287 0.4079 0.7888 1.0
H H5 8 0.1811 0.3356 0.2454 1.0
H H6 8 0.1903 0.2426 0.6345 1.0
C C7 8 0.0370 0.0752 0.3715 1.0
C C8 8 0.0843 0.0619 0.8624 1.0
C C9 8 0.1461 0.0369 0.4892 1.0
C C10 8 0.1773 0.4680 0.8215 1.0
C C11 8 0.2057 0.3902 0.2970 1.0
C C12 8 0.2099 0.0437 0.5745 1.0
N N13 8 0.0766 0.1364 0.4529 1.0
N N14 8 0.0897 0.4015 0.5854 1.0
N N15 8 0.1039 0.4678 0.0787 1.0
N N16 8 0.1173 0.3361 0.0732 1.0
N N17 8 0.1530 0.0856 0.9368 1.0
N N18 8 0.2220 0.1567 0.6363 1.0
N N19 8 0.2312 0.4260 0.9021 1.0
]
|
[0.504,0.137,0.272,0.53,0.387,0.408,0.255,0.898,0.817,0.564,0.723,0.88,0.387,0.82,0.545,0.487,0.529,0.436,0.459,0.515,1.0,0.696,0.408,0.316,0.267,0.228,0.217,0.209,0.207,0.202,0.2,0.189,0.173,0.168,0.161,0.148,0.145,0.143,0.137,0.132]
|
COD
|
2235185
|
C38H50O5
|
data_[H200C152O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [11.5610]
_cell_length_b [14.6570]
_cell_length_c [20.4570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H50C38O5]
_chemical_formula_sum '[H200 C152 O20]'
_cell_volume [3466.4300]
_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 0.0066 0.7593 0.6663 1.0
H H1 4 0.0103 0.8582 0.6953 1.0
H H2 4 0.0158 0.7399 0.5416 1.0
H H3 4 0.0184 0.0098 0.3975 1.0
H H4 4 0.0195 0.3327 0.0408 1.0
H H5 4 0.0223 0.7976 0.1694 1.0
H H6 4 0.0304 0.6440 0.3151 1.0
H H7 4 0.0344 0.0358 0.8479 1.0
H H8 4 0.0370 0.0004 0.6817 1.0
H H9 4 0.0495 0.5613 0.2677 1.0
H H10 4 0.0516 0.8098 0.2437 1.0
H H11 4 0.0537 0.5337 0.8697 1.0
H H12 4 0.0624 0.6809 0.0220 1.0
H H13 4 0.0628 0.3289 0.6217 1.0
H H14 4 0.0650 0.9186 0.3672 1.0
H H15 4 0.0819 0.9504 0.8853 1.0
H H16 4 0.1026 0.9600 0.8099 1.0
H H17 4 0.1027 0.7936 0.4424 1.0
H H18 4 0.1030 0.7235 0.7900 1.0
H H19 4 0.1031 0.3440 0.1675 1.0
H H20 4 0.1070 0.1871 0.3451 1.0
H H21 4 0.1118 0.3082 0.6916 1.0
H H22 4 0.1145 0.0216 0.2754 1.0
H H23 4 0.1243 0.8120 0.6703 1.0
H H24 4 0.1249 0.2431 0.4766 1.0
H H25 4 0.1264 0.7522 0.8626 1.0
H H26 4 0.1268 0.3907 0.9580 1.0
H H27 4 0.1315 0.6490 0.8426 1.0
H H28 4 0.1368 0.5126 0.4440 1.0
H H29 4 0.1379 0.6127 0.5569 1.0
H H30 4 0.1415 0.7637 0.1968 1.0
H H31 4 0.1431 0.4067 0.8828 1.0
H H32 4 0.1440 0.6376 0.2735 1.0
H H33 4 0.1470 0.3075 0.9113 1.0
H H34 4 0.1594 0.1640 0.8229 1.0
H H35 4 0.1627 0.1207 0.6272 1.0
H H36 4 0.1681 0.8874 0.0297 1.0
H H37 4 0.1775 0.2730 0.6295 1.0
H H38 4 0.1819 0.4879 0.6144 1.0
H H39 4 0.1929 0.5118 0.1437 1.0
H H40 4 0.1962 0.2663 0.1693 1.0
H H41 4 0.2005 0.5082 0.6889 1.0
H H42 4 0.2012 0.3458 0.2204 1.0
H H43 4 0.2059 0.8472 0.3267 1.0
H H44 4 0.2072 0.0694 0.3979 1.0
H H45 4 0.2236 0.1005 0.7730 1.0
H H46 4 0.2268 0.0814 0.2791 1.0
H H47 4 0.2287 0.3726 0.4556 1.0
H H48 4 0.2320 0.7844 0.5883 1.0
H H49 4 0.2375 0.7489 0.5161 1.0
C C50 4 0.0068 0.6762 0.2212 1.0
C C51 4 0.0215 0.8574 0.5949 1.0
C C52 4 0.0276 0.9637 0.0432 1.0
C C53 4 0.0284 0.0262 0.6383 1.0
C C54 4 0.0316 0.8016 0.0258 1.0
C C55 4 0.0332 0.1967 0.6502 1.0
C C56 4 0.0426 0.8181 0.6630 1.0
C C57 4 0.0525 0.9889 0.5182 1.0
C C58 4 0.0607 0.7708 0.2064 1.0
C C59 4 0.0611 0.8329 0.4724 1.0
C C60 4 0.0624 0.6254 0.2739 1.0
C C61 4 0.0697 0.7915 0.5419 1.0
C C62 4 0.0773 0.9578 0.5880 1.0
C C63 4 0.0839 0.1488 0.3112 1.0
C C64 4 0.0844 0.1186 0.6376 1.0
C C65 4 0.0846 0.9691 0.3958 1.0
C C66 4 0.0862 0.0532 0.0494 1.0
C C67 4 0.0866 0.2983 0.4708 1.0
C C68 4 0.0878 0.8851 0.0326 1.0
C C69 4 0.0933 0.7062 0.8349 1.0
C C70 4 0.0940 0.4600 0.4518 1.0
C C71 4 0.0967 0.9927 0.8505 1.0
C C72 4 0.1027 0.2848 0.6480 1.0
C C73 4 0.1090 0.9321 0.4651 1.0
C C74 4 0.1116 0.3664 0.9153 1.0
C C75 4 0.1485 0.3760 0.4590 1.0
C C76 4 0.1564 0.0651 0.3022 1.0
C C77 4 0.1829 0.3303 0.1760 1.0
C C78 4 0.1862 0.6520 0.5799 1.0
C C79 4 0.1879 0.0203 0.3673 1.0
C C80 4 0.1921 0.7475 0.5560 1.0
C C81 4 0.2079 0.0422 0.8634 1.0
C C82 4 0.2107 0.9522 0.5971 1.0
C C83 4 0.2160 0.0539 0.0391 1.0
C C84 4 0.2226 0.1222 0.8173 1.0
C C85 4 0.2321 0.5161 0.6458 1.0
C C86 4 0.2389 0.9343 0.4788 1.0
C C87 4 0.2426 0.6161 0.6309 1.0
O O88 4 0.0105 0.5536 0.9932 1.0
O O89 4 0.0332 0.1232 0.0609 1.0
O O90 4 0.0997 0.7275 0.0150 1.0
O O91 4 0.1875 0.0825 0.9299 1.0
O O92 4 0.2471 0.0440 0.1518 1.0
]
|
[0.256,0.207,0.219,0.17,0.29,0.291,0.186,0.258,0.384,0.217,0.438,0.421,0.444,0.25,0.31,0.189,0.346,0.351,0.215,0.177,1.0,0.47,0.433,0.369,0.299,0.284,0.282,0.226,0.225,0.217,0.214,0.21,0.202,0.2,0.166,0.163,0.162,0.155,0.146,0.146]
|
COD
|
2015679
|
C10H10N12O2Zn
|
data_[Zn2H20C20N24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0906]
_cell_length_b [11.4560]
_cell_length_c [10.7799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH10C10(N6O)2]
_chemical_formula_sum '[Zn2 H20 C20 N24 O4]'
_cell_volume [718.0188]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0481 0.0822 0.6288 1.0
H H2 4 0.2540 0.5986 0.7150 1.0
H H3 4 0.3500 0.1727 0.8962 1.0
H H4 4 0.3910 0.5164 0.6830 1.0
H H5 4 0.4516 0.1351 0.4165 1.0
C C6 4 0.0495 0.2477 0.5700 1.0
C C7 4 0.1125 0.1317 0.5807 1.0
C C8 4 0.1144 0.7018 0.3694 1.0
C C9 4 0.2858 0.2215 0.9450 1.0
C C10 4 0.3469 0.1623 0.4573 1.0
N N11 4 0.1365 0.1774 0.0016 1.0
N N12 4 0.1777 0.5906 0.3884 1.0
N N13 4 0.2144 0.7454 0.7915 1.0
N N14 4 0.2616 0.0880 0.5251 1.0
N N15 4 0.3237 0.5743 0.3186 1.0
N N16 4 0.3448 0.6724 0.2606 1.0
O O17 4 0.2568 0.5365 0.6745 1.0
]
|
[0.31,0.31,0.517,0.553,0.189,0.172,0.301,0.242,0.497,0.338,0.388,0.524,0.128,0.373,0.279,0.564,0.641,0.559,0.388,0.572,1.0,0.818,0.525,0.509,0.481,0.439,0.408,0.392,0.376,0.37,0.355,0.347,0.332,0.322,0.295,0.293,0.244,0.22,0.218,0.218]
|
COD
|
2011585
|
C18H22N8O2S2
|
data_[H176C144S16N64O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [31.7360]
_cell_length_b [8.3080]
_cell_length_c [17.4670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C9SN4O]
_chemical_formula_sum '[H176 C144 S16 N64 O16]'
_cell_volume [4169.8209]
_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 0.0064 0.1512 0.0454 1.0
H H1 8 0.0093 0.2519 0.5381 1.0
H H2 8 0.0129 0.1686 0.8480 1.0
H H3 8 0.0432 0.3168 0.8472 1.0
H H4 8 0.0452 0.1418 0.5232 1.0
H H5 8 0.0594 0.4080 0.6977 1.0
H H6 8 0.0635 0.1877 0.9191 1.0
H H7 8 0.0862 0.4455 0.6421 1.0
H H8 8 0.0979 0.0179 0.1823 1.0
H H9 8 0.1258 0.2631 0.7554 1.0
H H10 8 0.1323 0.4052 0.8183 1.0
H H11 8 0.1375 0.2002 0.5248 1.0
H H12 8 0.1382 0.3714 0.9873 1.0
H H13 8 0.1412 0.3981 0.0784 1.0
H H14 8 0.1744 0.3835 0.7049 1.0
H H15 8 0.1761 0.4569 0.2541 1.0
H H16 8 0.1785 0.3136 0.5318 1.0
H H17 8 0.1869 0.3818 0.0650 1.0
H H18 8 0.1875 0.1729 0.5967 1.0
H H19 8 0.2181 0.4160 0.8820 1.0
H H20 8 0.2271 0.1484 0.2876 1.0
H H21 8 0.2444 0.3975 0.8242 1.0
C C22 8 0.0188 0.2110 0.4964 1.0
C C23 8 0.0438 0.2044 0.8603 1.0
C C24 8 0.0491 0.2780 0.3727 1.0
C C25 8 0.0621 0.0456 0.3164 1.0
C C26 8 0.0733 0.3021 0.2720 1.0
C C27 8 0.0764 0.1364 0.2647 1.0
C C28 8 0.0869 0.4594 0.6977 1.0
C C29 8 0.0921 0.1169 0.2008 1.0
C C30 8 0.1296 0.3788 0.7623 1.0
C C31 8 0.1553 0.3456 0.0461 1.0
C C32 8 0.1702 0.2054 0.5390 1.0
C C33 8 0.1746 0.4267 0.7566 1.0
C C34 8 0.1776 0.0666 0.9898 1.0
C C35 8 0.1960 0.1701 0.4249 1.0
C C36 8 0.2040 0.1076 0.8923 1.0
C C37 8 0.2072 0.0533 0.3769 1.0
C C38 8 0.2167 0.3659 0.8308 1.0
C C39 8 0.2220 0.0549 0.3117 1.0
S S40 8 0.0338 0.3745 0.4469 1.0
S S41 8 0.1547 0.1319 0.0601 1.0
N N42 8 0.0488 0.1158 0.3705 1.0
N N43 8 0.0599 0.3794 0.3256 1.0
N N44 8 0.0856 0.3703 0.2146 1.0
N N45 8 0.0976 0.2559 0.1710 1.0
N N46 8 0.1810 0.0975 0.4834 1.0
N N47 8 0.1890 0.1735 0.9478 1.0
N N48 8 0.2166 0.1923 0.8399 1.0
N N49 8 0.2276 0.0909 0.7887 1.0
O O50 8 0.0617 0.1145 0.8100 1.0
O O51 8 0.1975 0.3157 0.4208 1.0
]
|
[0.817,0.275,0.264,0.682,0.847,0.54,0.641,0.442,0.585,0.184,0.988,0.378,0.236,0.99,0.429,0.262,0.667,0.51,0.4,0.488,1.0,0.07,0.07,0.067,0.06,0.054,0.047,0.044,0.039,0.033,0.032,0.031,0.028,0.026,0.021,0.02,0.02,0.017,0.017,0.016]
|
COD
|
2222087
|
C24H30O7
|
data_[H120C96O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9228]
_cell_length_b [13.3886]
_cell_length_c [19.9740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H30C24O7]
_chemical_formula_sum '[H120 C96 O28]'
_cell_volume [2339.0344]
_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 0.0264 0.7099 0.2953 1.0
H H1 4 0.0344 0.1382 0.4805 1.0
H H2 4 0.0370 0.1854 0.9785 1.0
H H3 4 0.0400 0.5607 0.7821 1.0
H H4 4 0.0730 0.2302 0.9109 1.0
H H5 4 0.0901 0.6875 0.5880 1.0
H H6 4 0.1038 0.0671 0.7785 1.0
H H7 4 0.1166 0.5174 0.4832 1.0
H H8 4 0.1347 0.7208 0.9587 1.0
H H9 4 0.1642 0.5862 0.4274 1.0
H H10 4 0.1740 0.1206 0.1774 1.0
H H11 4 0.1981 0.6163 0.9862 1.0
H H12 4 0.2005 0.5781 0.7083 1.0
H H13 4 0.2621 0.1857 0.5434 1.0
H H14 4 0.2638 0.7139 0.0243 1.0
H H15 4 0.2797 0.5660 0.4961 1.0
H H16 4 0.3168 0.1576 0.3480 1.0
H H17 4 0.3393 0.6325 0.8867 1.0
H H18 4 0.3393 0.5954 0.1965 1.0
H H19 4 0.3420 0.5394 0.2666 1.0
H H20 4 0.3518 0.1181 0.1202 1.0
H H21 4 0.3695 0.2235 0.2920 1.0
H H22 4 0.3768 0.1172 0.5144 1.0
H H23 4 0.3870 0.5553 0.8357 1.0
H H24 4 0.4137 0.6670 0.6803 1.0
H H25 4 0.4211 0.2280 0.5348 1.0
H H26 4 0.4257 0.5345 0.9145 1.0
H H27 4 0.4380 0.6085 0.4303 1.0
H H28 4 0.4459 0.1941 0.6467 1.0
H H29 4 0.4865 0.1948 0.3587 1.0
C C30 4 0.0041 0.7226 0.5621 1.0
C C31 4 0.0077 0.0669 0.2248 1.0
C C32 4 0.0476 0.0246 0.7429 1.0
C C33 4 0.0540 0.6769 0.0428 1.0
C C34 4 0.0553 0.5523 0.1298 1.0
C C35 4 0.0687 0.6542 0.2783 1.0
C C36 4 0.1430 0.0613 0.1948 1.0
C C37 4 0.1525 0.5044 0.1936 1.0
C C38 4 0.1735 0.6825 0.9990 1.0
C C39 4 0.1998 0.5375 0.4622 1.0
C C40 4 0.2134 0.6656 0.2566 1.0
C C41 4 0.2264 0.0888 0.6694 1.0
C C42 4 0.2277 0.5190 0.6894 1.0
C C43 4 0.2780 0.5747 0.2291 1.0
C C44 4 0.3599 0.5223 0.6563 1.0
C C45 4 0.3681 0.1699 0.5460 1.0
C C46 4 0.3819 0.2117 0.3402 1.0
C C47 4 0.3848 0.0343 0.9053 1.0
C C48 4 0.4065 0.0586 0.1225 1.0
C C49 4 0.4160 0.5853 0.8800 1.0
C C50 4 0.4307 0.1176 0.8721 1.0
C C51 4 0.4353 0.1375 0.6150 1.0
C C52 4 0.4435 0.6114 0.6583 1.0
C C53 4 0.4672 0.5531 0.4079 1.0
O O54 4 0.0702 0.0249 0.3963 1.0
O O55 4 0.1266 0.6269 0.1064 1.0
O O56 4 0.1984 0.1728 0.6818 1.0
O O57 4 0.2573 0.0471 0.9325 1.0
O O58 4 0.2830 0.7455 0.2622 1.0
O O59 4 0.3303 0.0618 0.6339 1.0
O O60 4 0.3418 0.2007 0.8728 1.0
]
|
[0.255,0.266,0.458,0.295,0.147,0.311,0.265,0.225,0.225,0.253,0.2,0.24,0.227,0.372,0.201,0.185,0.468,0.384,0.169,0.27,1.0,0.512,0.288,0.245,0.203,0.19,0.167,0.15,0.141,0.138,0.135,0.122,0.113,0.104,0.102,0.098,0.097,0.095,0.088,0.086]
|
COD
|
2201209
|
C18H20N4
|
data_[H40C36N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [5.7890]
_cell_length_b [15.2300]
_cell_length_c [9.4150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H10C9N2]
_chemical_formula_sum '[H40 C36 N8]'
_cell_volume [830.0873]
_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 0.0186 0.2590 0.6919 1.0
H H1 4 0.0218 0.6609 0.4588 1.0
H H2 4 0.0272 0.0792 0.4326 1.0
H H3 4 0.1006 0.5848 0.0032 1.0
H H4 4 0.1086 0.5844 0.2794 1.0
H H5 4 0.1318 0.4402 0.9275 1.0
H H6 4 0.1868 0.9608 0.8558 1.0
H H7 4 0.2033 0.3666 0.1430 1.0
H H8 4 0.2185 0.1136 0.2297 1.0
H H9 4 0.2329 0.2314 0.8933 1.0
C C10 4 0.0325 0.4511 0.2765 1.0
C C11 4 0.0359 0.4519 0.0098 1.0
C C12 4 0.0390 0.8824 0.3675 1.0
C C13 4 0.0747 0.1391 0.2450 1.0
C C14 4 0.1118 0.3703 0.4803 1.0
C C15 4 0.1598 0.2868 0.7059 1.0
C C16 4 0.1681 0.4289 0.1433 1.0
C C17 4 0.2081 0.7704 0.1735 1.0
C C18 4 0.2459 0.3462 0.6070 1.0
N N19 4 0.0038 0.8066 0.1469 1.0
N N20 4 0.1731 0.4317 0.4009 1.0
]
|
[0.527,0.123,0.359,0.539,0.539,0.718,0.534,0.2,0.965,0.965,0.383,0.568,0.383,0.365,0.368,0.93,0.715,0.365,0.271,0.447,1.0,0.961,0.809,0.626,0.586,0.385,0.385,0.286,0.246,0.238,0.23,0.225,0.213,0.206,0.206,0.203,0.203,0.198,0.182,0.161]
|
COD
|
2222577
|
C14H22Br4CoN4
|
data_[Co4H88C56Br16N16]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4020]
_cell_length_b [12.1601]
_cell_length_c [16.9167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH22C14(BrN)4]
_chemical_formula_sum '[Co4 H88 C56 Br16 N16]'
_cell_volume [2073.7594]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.1709 0.2500 1.0
H H1 8 0.0034 0.2241 0.8228 1.0
H H2 8 0.0364 0.1850 0.4916 1.0
H H3 8 0.0390 0.3488 0.6668 1.0
H H4 8 0.0426 0.1323 0.5792 1.0
H H5 8 0.0924 0.1277 0.9910 1.0
H H6 8 0.1129 0.3194 0.8384 1.0
H H7 8 0.1218 0.2650 0.0976 1.0
H H8 8 0.1291 0.4770 0.9108 1.0
H H9 8 0.2149 0.4009 0.1878 1.0
H H10 8 0.2191 0.3924 0.5071 1.0
H H11 8 0.2460 0.0670 0.3610 1.0
C C12 8 0.0135 0.1718 0.9671 1.0
C C13 8 0.0310 0.2937 0.8511 1.0
C C14 8 0.1115 0.3545 0.9924 1.0
C C15 8 0.1407 0.3347 0.0777 1.0
C C16 8 0.1445 0.4601 0.9672 1.0
C C17 8 0.1953 0.4150 0.1309 1.0
C C18 8 0.1983 0.4631 0.5242 1.0
Br Br19 8 0.1317 0.0558 0.1854 1.0
Br Br20 8 0.1605 0.2779 0.3459 1.0
N N21 8 0.0542 0.2772 0.9391 1.0
N N22 8 0.2224 0.4852 0.6042 1.0
]
|
[0.582,0.409,0.443,0.655,0.68,0.507,0.718,0.386,0.364,0.759,0.379,0.488,0.59,0.866,0.777,0.732,0.816,0.348,0.571,0.385,1.0,0.835,0.761,0.757,0.751,0.715,0.625,0.622,0.607,0.602,0.584,0.564,0.559,0.551,0.549,0.533,0.519,0.516,0.514,0.507]
|
COD
|
2224013
|
C9H12N2O5
|
data_[H48C36N8O20]
loop_
_atom_type_symbol
_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 [6.2017]
_cell_length_b [10.3130]
_cell_length_c [18.0770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C9N2O5]
_chemical_formula_sum '[H48 C36 N8 O20]'
_cell_volume [1114.8734]
_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 0.0190 0.1067 0.7514 1.0
H H1 4 0.0726 0.6374 0.4108 1.0
H H2 4 0.0748 0.6813 0.1229 1.0
H H3 4 0.1015 0.2110 0.7019 1.0
H H4 4 0.1648 0.6310 0.9144 1.0
H H5 4 0.1781 0.0711 0.9534 1.0
H H6 4 0.2312 0.5303 0.8695 1.0
H H7 4 0.3460 0.6745 0.7937 1.0
H H8 4 0.3468 0.5675 0.6541 1.0
H H9 4 0.3980 0.6132 0.9177 1.0
H H10 4 0.4448 0.1417 0.1982 1.0
H H11 4 0.4639 0.1733 0.9195 1.0
C C12 4 0.0070 0.6938 0.7693 1.0
C C13 4 0.0254 0.2102 0.2959 1.0
C C14 4 0.1912 0.5973 0.3974 1.0
C C15 4 0.2403 0.7020 0.8225 1.0
C C16 4 0.2542 0.0285 0.9226 1.0
C C17 4 0.3047 0.6620 0.3525 1.0
C C18 4 0.4241 0.0891 0.9029 1.0
C C19 4 0.4647 0.5261 0.6410 1.0
C C20 4 0.4776 0.6002 0.3325 1.0
N N21 4 0.1772 0.1303 0.5254 1.0
N N22 4 0.2602 0.6100 0.8876 1.0
O O23 4 0.0245 0.6501 0.0096 1.0
O O24 4 0.1033 0.7333 0.1585 1.0
O O25 4 0.1549 0.1241 0.3041 1.0
O O26 4 0.2293 0.1174 0.5959 1.0
O O27 4 0.3218 0.1231 0.4898 1.0
]
|
[0.386,0.304,0.293,0.261,0.188,0.267,0.249,0.211,0.38,0.3,0.363,0.253,0.446,0.19,0.35,0.159,0.657,0.403,0.194,0.203,1.0,0.999,0.954,0.819,0.736,0.696,0.657,0.519,0.482,0.474,0.418,0.358,0.342,0.321,0.315,0.304,0.298,0.294,0.29,0.269]
|
COD
|
2018497
|
C36H22Cl2N2O4
|
data_[H44C72N4Cl4O8]
loop_
_atom_type_symbol
_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 [10.6771]
_cell_length_b [11.5208]
_cell_length_c [15.7275]
_cell_angle_alpha [83.9560]
_cell_angle_beta [72.7950]
_cell_angle_gamma [68.2040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C18NClO2]
_chemical_formula_sum '[H44 C72 N4 Cl4 O8]'
_cell_volume [1715.9142]
_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 0.0124 0.0653 0.5778 1.0
H H1 2 0.0576 0.4258 0.3724 1.0
H H2 2 0.1064 0.6611 0.5451 1.0
H H3 2 0.1070 0.3215 0.2103 1.0
H H4 2 0.1131 0.5839 0.1039 1.0
H H5 2 0.1574 0.1669 0.7765 1.0
H H6 2 0.1935 0.5338 0.9537 1.0
H H7 2 0.1998 0.9680 0.3750 1.0
H H8 2 0.2088 0.9248 0.6163 1.0
H H9 2 0.2200 0.1405 0.2891 1.0
H H10 2 0.2260 0.6793 0.1660 1.0
H H11 2 0.2353 0.2265 0.5657 1.0
H H12 2 0.2641 0.3162 0.7321 1.0
H H13 2 0.3106 0.4516 0.8256 1.0
H H14 2 0.3203 0.7250 0.6932 1.0
H H15 2 0.3299 0.4115 0.3459 1.0
H H16 2 0.3837 0.9270 0.2116 1.0
H H17 2 0.3966 0.4243 0.6587 1.0
H H18 2 0.3977 0.3144 0.4799 1.0
H H19 2 0.4194 0.2869 0.0637 1.0
H H20 2 0.4206 0.7218 0.0780 1.0
H H21 2 0.4900 0.0750 0.1675 1.0
C C22 2 0.0060 0.9943 0.6130 1.0
C C23 2 0.0158 0.2119 0.2823 1.0
C C24 2 0.0348 0.5218 0.5976 1.0
C C25 2 0.0740 0.3937 0.6026 1.0
C C26 2 0.0866 0.5938 0.7927 1.0
C C27 2 0.1142 0.8062 0.6882 1.0
C C28 2 0.1204 0.0257 0.3587 1.0
C C29 2 0.1224 0.9111 0.6360 1.0
C C30 2 0.1319 0.5728 0.5483 1.0
C C31 2 0.1331 0.1276 0.3074 1.0
C C32 2 0.1924 0.6015 0.0673 1.0
C C33 2 0.2093 0.3147 0.5602 1.0
C C34 2 0.2225 0.6120 0.7604 1.0
C C35 2 0.2323 0.7139 0.7121 1.0
C C36 2 0.2404 0.5714 0.9784 1.0
C C37 2 0.2509 0.1485 0.7787 1.0
C C38 2 0.2601 0.6581 0.1045 1.0
C C39 2 0.2682 0.4957 0.5029 1.0
C C40 2 0.3055 0.3671 0.5099 1.0
C C41 2 0.3145 0.2366 0.7522 1.0
C C42 2 0.3252 0.0336 0.8082 1.0
C C43 2 0.3476 0.5095 0.7826 1.0
C C44 2 0.3594 0.5959 0.9230 1.0
C C45 2 0.3672 0.5564 0.4471 1.0
C C46 2 0.3754 0.6833 0.0524 1.0
C C47 2 0.3961 0.3519 0.1774 1.0
C C48 2 0.4016 0.4417 0.3127 1.0
C C49 2 0.4187 0.5650 0.8291 1.0
C C50 2 0.4260 0.6522 0.9622 1.0
C C51 2 0.4424 0.5120 0.3543 1.0
C C52 2 0.4520 0.4307 0.6981 1.0
C C53 2 0.4526 0.2094 0.7547 1.0
C C54 2 0.4605 0.0045 0.8119 1.0
C C55 2 0.4640 0.4108 0.2185 1.0
C C56 2 0.4709 0.7013 0.2723 1.0
C C57 2 0.4770 0.9075 0.2145 1.0
N N58 2 0.0240 0.3143 0.2304 1.0
N N59 2 0.4574 0.3238 0.0897 1.0
Cl Cl60 2 0.0493 0.6721 0.3381 1.0
Cl Cl61 2 0.2455 0.9227 0.8428 1.0
O O62 2 0.0694 0.5039 0.8380 1.0
O O63 2 0.2901 0.3270 0.2188 1.0
O O64 2 0.3503 0.7318 0.2683 1.0
O O65 2 0.3816 0.6446 0.4754 1.0
]
|
[0.32,0.254,0.328,0.2,0.259,0.381,0.442,0.323,0.243,0.331,0.271,0.131,0.261,0.293,0.227,0.37,0.185,0.497,0.278,0.137,1.0,0.89,0.788,0.733,0.683,0.665,0.663,0.66,0.645,0.636,0.599,0.555,0.531,0.521,0.475,0.451,0.448,0.412,0.404,0.402]
|
COD
|
2215671
|
C30H22Cu2N22
|
data_[Cu2H22C30N22]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1890]
_cell_length_b [10.2520]
_cell_length_c [11.3800]
_cell_angle_alpha [107.6290]
_cell_angle_beta [102.0610]
_cell_angle_gamma [108.1850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH11C15N11]
_chemical_formula_sum '[Cu2 H22 C30 N22]'
_cell_volume [815.0132]
_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 0.0029 0.3977 0.1325 1.0
H H1 2 0.0747 0.0511 0.6608 1.0
H H2 2 0.1388 0.0080 0.2371 1.0
H H3 2 0.2002 0.4032 0.4731 1.0
H H4 2 0.2643 0.7671 0.7535 1.0
H H5 2 0.2663 0.4261 0.9768 1.0
H H6 2 0.2823 0.9382 0.6579 1.0
H H7 2 0.3023 0.0498 0.1041 1.0
H H8 2 0.4228 0.5714 0.6667 1.0
H H9 2 0.4578 0.1347 0.4861 1.0
H H10 2 0.4615 0.3207 0.9209 1.0
H H11 2 0.4884 0.1345 0.9917 1.0
C C12 2 0.0549 0.0516 0.2391 1.0
C C13 2 0.0553 0.1530 0.1807 1.0
C C14 2 0.0718 0.9832 0.6999 1.0
C C15 2 0.1808 0.1949 0.1098 1.0
C C16 2 0.1837 0.8140 0.7560 1.0
C C17 2 0.1948 0.9158 0.6975 1.0
C C18 2 0.2686 0.4979 0.4791 1.0
C C19 2 0.2753 0.3506 0.0035 1.0
C C20 2 0.2952 0.7063 0.2756 1.0
C C21 2 0.2976 0.1272 0.0789 1.0
C C22 2 0.3375 0.6694 0.3902 1.0
C C23 2 0.3925 0.2887 0.9699 1.0
C C24 2 0.4035 0.5997 0.5964 1.0
C C25 2 0.4063 0.1762 0.0106 1.0
C C26 2 0.4728 0.7708 0.5076 1.0
N N27 2 0.0628 0.7809 0.8154 1.0
N N28 2 0.0945 0.2978 0.6470 1.0
N N29 2 0.1322 0.4141 0.7259 1.0
N N30 2 0.1678 0.6840 0.0839 1.0
N N31 2 0.1679 0.6080 0.1614 1.0
N N32 2 0.1729 0.3079 0.0730 1.0
N N33 2 0.1772 0.5353 0.8068 1.0
N N34 2 0.2331 0.5307 0.3744 1.0
N N35 2 0.2890 0.8210 0.1493 1.0
N N36 2 0.3733 0.8393 0.2721 1.0
N N37 2 0.4934 0.2629 0.3882 1.0
]
|
[0.247,0.339,0.287,0.403,0.361,0.262,0.27,0.379,0.536,0.278,0.237,0.418,0.422,0.622,0.502,0.669,0.537,0.535,0.523,0.464,1.0,0.93,0.805,0.715,0.648,0.635,0.554,0.505,0.501,0.468,0.386,0.37,0.344,0.34,0.338,0.326,0.322,0.297,0.288,0.287]
|
COD
|
2232387
|
C21H21FN3O2P
|
data_[P4H84C84N12O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2132]
_cell_length_b [9.8588]
_cell_length_c [22.1151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH21C21N3O2F]
_chemical_formula_sum '[P4 H84 C84 N12 O8 F4]'
_cell_volume [2037.0202]
_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 0.4253 0.7180 0.9780 1.0
H H1 4 0.0002 0.5947 0.6316 1.0
H H2 4 0.0425 0.5176 0.3295 1.0
H H3 4 0.0427 0.0804 0.7169 1.0
H H4 4 0.1059 0.6744 0.8822 1.0
H H5 4 0.1125 0.1025 0.0384 1.0
H H6 4 0.1265 0.6531 0.4936 1.0
H H7 4 0.1295 0.1182 0.8488 1.0
H H8 4 0.1564 0.0741 0.4379 1.0
H H9 4 0.1946 0.2483 0.1660 1.0
H H10 4 0.2042 0.7234 0.6978 1.0
H H11 4 0.2262 0.6626 0.0617 1.0
H H12 4 0.2922 0.1206 0.1750 1.0
H H13 4 0.3083 0.0683 0.2858 1.0
H H14 4 0.3432 0.2370 0.6614 1.0
H H15 4 0.3555 0.6032 0.4149 1.0
H H16 4 0.3582 0.6869 0.2974 1.0
H H17 4 0.3798 0.1006 0.5099 1.0
H H18 4 0.4029 0.6001 0.5273 1.0
H H19 4 0.4135 0.1067 0.3981 1.0
H H20 4 0.4430 0.0735 0.7527 1.0
H H21 4 0.4504 0.5331 0.6357 1.0
C C22 4 0.0361 0.0783 0.8352 1.0
C C23 4 0.0379 0.6281 0.7856 1.0
C C24 4 0.0430 0.6051 0.0674 1.0
C C25 4 0.0640 0.6411 0.7297 1.0
C C26 4 0.0700 0.7074 0.5078 1.0
C C27 4 0.0733 0.1775 0.0118 1.0
C C28 4 0.1003 0.1301 0.4516 1.0
C C29 4 0.1273 0.6836 0.8453 1.0
C C30 4 0.1296 0.6830 0.0481 1.0
C C31 4 0.1590 0.2410 0.4918 1.0
C C32 4 0.1845 0.7121 0.7350 1.0
C C33 4 0.2490 0.7470 0.3501 1.0
C C34 4 0.2768 0.7333 0.2948 1.0
C C35 4 0.2916 0.2163 0.1830 1.0
C C36 4 0.3112 0.2188 0.0119 1.0
C C37 4 0.3564 0.1495 0.3014 1.0
C C38 4 0.3630 0.2431 0.2571 1.0
C C39 4 0.4196 0.1721 0.3691 1.0
C C40 4 0.4363 0.1384 0.7818 1.0
C C41 4 0.4919 0.2075 0.8933 1.0
C C42 4 0.4996 0.6138 0.6510 1.0
N N43 4 0.3426 0.6895 0.4122 1.0
N N44 4 0.4067 0.1840 0.5135 1.0
N N45 4 0.4401 0.6793 0.5382 1.0
O O46 4 0.3500 0.1016 0.0268 1.0
O O47 4 0.3558 0.5875 0.9770 1.0
F F48 4 0.1015 0.0021 0.6074 1.0
]
|
[0.193,0.222,0.195,0.322,0.2,0.287,0.284,0.206,0.293,0.305,0.331,0.452,0.222,0.302,0.506,0.524,0.226,0.245,0.285,0.522,1.0,0.711,0.442,0.26,0.239,0.231,0.23,0.215,0.209,0.205,0.179,0.175,0.168,0.166,0.166,0.146,0.145,0.13,0.124,0.124]
|
COD
|
2006571
|
C14H11NO3S
|
data_[H44C56S4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1163]
_cell_length_b [16.0500]
_cell_length_c [8.7050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14SNO3]
_chemical_formula_sum '[H44 C56 S4 N4 O12]'
_cell_volume [1255.8198]
_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 0.0327 0.5513 0.3378 1.0
H H1 4 0.0399 0.0274 0.3348 1.0
H H2 4 0.1333 0.5448 0.2065 1.0
H H3 4 0.2426 0.1112 0.5343 1.0
H H4 4 0.2497 0.6183 0.4203 1.0
H H5 4 0.2521 0.2491 0.1026 1.0
H H6 4 0.2858 0.0662 0.0955 1.0
H H7 4 0.3606 0.0400 0.2661 1.0
H H8 4 0.4125 0.0173 0.6634 1.0
H H9 4 0.4343 0.2027 0.3002 1.0
H H10 4 0.4614 0.0640 0.1411 1.0
C C11 4 0.0362 0.5607 0.2284 1.0
C C12 4 0.0367 0.6482 0.7028 1.0
C C13 4 0.1391 0.7202 0.3133 1.0
C C14 4 0.1399 0.6941 0.8129 1.0
C C15 4 0.2427 0.6477 0.9255 1.0
C C16 4 0.2474 0.6769 0.4210 1.0
C C17 4 0.3165 0.1300 0.6153 1.0
C C18 4 0.3219 0.2132 0.6554 1.0
C C19 4 0.3464 0.7195 0.5239 1.0
C C20 4 0.3694 0.0375 0.1567 1.0
C C21 4 0.4176 0.0738 0.6921 1.0
C C22 4 0.4306 0.2405 0.7732 1.0
C C23 4 0.4632 0.6856 0.6453 1.0
C C24 4 0.4731 0.6012 0.6882 1.0
S S25 4 0.0040 0.6690 0.1835 1.0
N N26 4 0.0476 0.1155 0.8910 1.0
O O27 4 0.2485 0.5730 0.9436 1.0
O O28 4 0.3443 0.6949 0.0262 1.0
O O29 4 0.3700 0.5479 0.6083 1.0
]
|
[0.261,0.268,0.529,0.347,0.171,0.962,0.668,0.272,0.219,0.72,0.415,0.168,0.211,0.122,0.369,0.481,0.721,0.238,0.877,0.531,1.0,0.659,0.201,0.201,0.116,0.111,0.103,0.098,0.094,0.091,0.079,0.078,0.074,0.069,0.069,0.068,0.065,0.062,0.061,0.06]
|
COD
|
2227284
|
C11H13NO4
|
data_[H52C44N4O16]
loop_
_atom_type_symbol
_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 [4.3808]
_cell_length_b [9.8207]
_cell_length_c [25.7780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H13C11NO4]
_chemical_formula_sum '[H52 C44 N4 O16]'
_cell_volume [1109.0346]
_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 0.0551 0.9843 0.7973 1.0
H H1 4 0.0749 0.4406 0.8389 1.0
H H2 4 0.0973 0.1936 0.4390 1.0
H H3 4 0.0977 0.3568 0.3304 1.0
H H4 4 0.1001 0.7354 0.9210 1.0
H H5 4 0.1089 0.2726 0.0790 1.0
H H6 4 0.1358 0.6433 0.4767 1.0
H H7 4 0.1394 0.7421 0.1824 1.0
H H8 4 0.1550 0.6373 0.2684 1.0
H H9 4 0.1660 0.2516 0.2861 1.0
H H10 4 0.1855 0.8798 0.8996 1.0
H H11 4 0.1972 0.4944 0.4568 1.0
H H12 4 0.2092 0.5608 0.6326 1.0
C C13 4 0.0090 0.3031 0.3031 1.0
C C14 4 0.0392 0.5582 0.4670 1.0
C C15 4 0.0583 0.0765 0.8055 1.0
C C16 4 0.0693 0.3485 0.8306 1.0
C C17 4 0.0996 0.6225 0.6526 1.0
C C18 4 0.1012 0.7603 0.6390 1.0
C C19 4 0.1372 0.0022 0.9881 1.0
C C20 4 0.1937 0.8210 0.9293 1.0
C C21 4 0.2127 0.2021 0.0954 1.0
C C22 4 0.2231 0.1657 0.7751 1.0
C C23 4 0.2308 0.3021 0.7882 1.0
N N24 4 0.1722 0.0806 0.0761 1.0
O O25 4 0.0317 0.8838 0.9720 1.0
O O26 4 0.1341 0.8897 0.2331 1.0
O O27 4 0.1482 0.9407 0.4687 1.0
O O28 4 0.1925 0.0286 0.5922 1.0
]
|
[0.247,0.291,0.323,0.215,0.272,0.231,0.324,0.152,0.296,0.517,0.34,0.25,0.258,0.436,0.313,0.339,0.465,0.411,0.107,0.253,1.0,0.952,0.892,0.852,0.84,0.813,0.524,0.451,0.405,0.392,0.351,0.317,0.302,0.251,0.247,0.246,0.198,0.196,0.181,0.171]
|
COD
|
2235142
|
C22H17BrN2O2
|
data_[H34C44Br2N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3121]
_cell_length_b [9.8136]
_cell_length_c [11.8458]
_cell_angle_alpha [108.2170]
_cell_angle_beta [101.1350]
_cell_angle_gamma [109.3610]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C22Br(NO)2]
_chemical_formula_sum '[H34 C44 Br2 N4 O4]'
_cell_volume [915.3890]
_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 0.0000 0.2619 0.3569 1.0
H H1 2 0.0369 0.5086 0.6268 1.0
H H2 2 0.0729 0.6397 0.2654 1.0
H H3 2 0.1222 0.1179 0.5937 1.0
H H4 2 0.1303 0.9212 0.9478 1.0
H H5 2 0.1570 0.0922 0.4625 1.0
H H6 2 0.1695 0.2591 0.8111 1.0
H H7 2 0.1996 0.3580 0.5684 1.0
H H8 2 0.2188 0.5582 0.1400 1.0
H H9 2 0.2635 0.3326 0.1273 1.0
H H10 2 0.2995 0.6877 0.5774 1.0
H H11 2 0.3330 0.3758 0.6865 1.0
H H12 2 0.3647 0.3502 0.5549 1.0
H H13 2 0.3946 0.8478 0.2997 1.0
H H14 2 0.4102 0.0453 0.0520 1.0
H H15 2 0.4497 0.3741 0.9055 1.0
H H16 2 0.4867 0.3736 0.3505 1.0
C C17 2 0.0234 0.4586 0.3228 1.0
C C18 2 0.0456 0.3228 0.3139 1.0
C C19 2 0.0535 0.9840 0.1917 1.0
C C20 2 0.0885 0.5470 0.2587 1.0
C C21 2 0.1215 0.0775 0.8686 1.0
C C22 2 0.1358 0.2777 0.2411 1.0
C C23 2 0.1760 0.4991 0.1850 1.0
C C24 2 0.1945 0.0140 0.9405 1.0
C C25 2 0.2018 0.3644 0.1765 1.0
C C26 2 0.2067 0.1475 0.5552 1.0
C C27 2 0.2183 0.2139 0.8581 1.0
C C28 2 0.2826 0.3231 0.5947 1.0
C C29 2 0.2854 0.9891 0.2675 1.0
C C30 2 0.2921 0.9542 0.5821 1.0
C C31 2 0.3143 0.1448 0.2830 1.0
C C32 2 0.3609 0.0866 0.0014 1.0
C C33 2 0.3844 0.2839 0.9153 1.0
C C34 2 0.4062 0.7688 0.6172 1.0
C C35 2 0.4126 0.9527 0.3100 1.0
C C36 2 0.4335 0.9249 0.6321 1.0
C C37 2 0.4540 0.2198 0.9873 1.0
C C38 2 0.4686 0.2688 0.3407 1.0
Br Br39 2 0.3199 0.6788 0.9281 1.0
N N40 2 0.1222 0.8912 0.2098 1.0
N N41 2 0.1644 0.1406 0.2340 1.0
O O42 2 0.1538 0.8550 0.5322 1.0
O O43 2 0.3361 0.1060 0.5992 1.0
]
|
[0.265,0.254,0.542,0.232,0.326,0.283,0.339,0.212,0.376,0.262,0.248,0.393,0.401,0.184,0.519,0.343,0.431,0.424,0.534,0.176,1.0,0.288,0.249,0.181,0.169,0.169,0.165,0.163,0.162,0.152,0.15,0.141,0.127,0.122,0.12,0.116,0.113,0.113,0.112,0.11]
|
COD
|
1544691
|
C30H25NO2S
|
data_[H200C240S8N8O16]
loop_
_atom_type_symbol
_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 [19.6758]
_cell_length_b [12.9382]
_cell_length_c [21.1306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C30SNO2]
_chemical_formula_sum '[H200 C240 S8 N8 O16]'
_cell_volume [4770.8493]
_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 0.0280 0.0026 0.3328 1.0
H H1 4 0.0324 0.1790 0.3239 1.0
H H2 4 0.0429 0.0083 0.5656 1.0
H H3 4 0.0751 0.1736 0.7587 1.0
H H4 4 0.0774 0.7397 0.5809 1.0
H H5 4 0.0783 0.6621 0.3138 1.0
H H6 4 0.0797 0.6333 0.6174 1.0
H H7 4 0.0818 0.1929 0.9350 1.0
H H8 4 0.0928 0.5927 0.1662 1.0
H H9 4 0.1150 0.6835 0.0233 1.0
H H10 4 0.1189 0.5858 0.9345 1.0
H H11 4 0.1219 0.1833 0.1378 1.0
H H12 4 0.1237 0.0066 0.1351 1.0
H H13 4 0.1324 0.1689 0.8404 1.0
H H14 4 0.1635 0.1801 0.7845 1.0
H H15 4 0.1844 0.5729 0.3089 1.0
H H16 4 0.1902 0.7266 0.6878 1.0
H H17 4 0.1993 0.5240 0.7821 1.0
H H18 4 0.2063 0.1528 0.2780 1.0
H H19 4 0.2103 0.7331 0.6243 1.0
H H20 4 0.2128 0.6263 0.6604 1.0
H H21 4 0.2190 0.0895 0.5019 1.0
H H22 4 0.2239 0.1981 0.6571 1.0
H H23 4 0.2266 0.6443 0.2783 1.0
H H24 4 0.2293 0.5445 0.0824 1.0
H H25 4 0.2682 0.5466 0.3235 1.0
H H26 4 0.2706 0.1940 0.4477 1.0
H H27 4 0.2750 0.0931 0.7557 1.0
H H28 4 0.2767 0.6400 0.0791 1.0
H H29 4 0.2786 0.6262 0.4691 1.0
H H30 4 0.2806 0.7341 0.4363 1.0
H H31 4 0.2969 0.7261 0.5161 1.0
H H32 4 0.2982 0.5054 0.6088 1.0
H H33 4 0.3027 0.1710 0.1005 1.0
H H34 4 0.3132 0.5619 0.1429 1.0
H H35 4 0.3520 0.1549 0.6795 1.0
H H36 4 0.3664 0.0036 0.0201 1.0
H H37 4 0.3673 0.5776 0.8281 1.0
H H38 4 0.3695 0.1805 0.0225 1.0
H H39 4 0.3714 0.6773 0.9193 1.0
H H40 4 0.4094 0.5808 0.0843 1.0
H H41 4 0.4105 0.6377 0.5450 1.0
H H42 4 0.4122 0.1772 0.6521 1.0
H H43 4 0.4125 0.7455 0.5122 1.0
H H44 4 0.4192 0.6747 0.2460 1.0
H H45 4 0.4285 0.1811 0.8654 1.0
H H46 4 0.4393 0.1626 0.7339 1.0
H H47 4 0.4605 0.0203 0.5281 1.0
H H48 4 0.4656 0.0080 0.3100 1.0
H H49 4 0.4744 0.1832 0.2985 1.0
C C50 4 0.0635 0.0324 0.3207 1.0
C C51 4 0.0668 0.1383 0.3160 1.0
C C52 4 0.0817 0.6343 0.4082 1.0
C C53 4 0.0853 0.6936 0.3560 1.0
C C54 4 0.0853 0.0489 0.9712 1.0
C C55 4 0.0884 0.1554 0.9750 1.0
C C56 4 0.0891 0.0266 0.6041 1.0
C C57 4 0.0933 0.1775 0.5335 1.0
C C58 4 0.0942 0.6783 0.4739 1.0
C C59 4 0.0979 0.5107 0.5313 1.0
C C60 4 0.0991 0.7006 0.8641 1.0
C C61 4 0.1011 0.2084 0.0368 1.0
C C62 4 0.1034 0.6735 0.5941 1.0
C C63 4 0.1065 0.6448 0.8062 1.0
C C64 4 0.1075 0.7156 0.9811 1.0
C C65 4 0.1099 0.6564 0.9276 1.0
C C66 4 0.1128 0.5300 0.8076 1.0
C C67 4 0.1133 0.0434 0.0938 1.0
C C68 4 0.1134 0.1500 0.0958 1.0
C C69 4 0.1194 0.5343 0.1644 1.0
C C70 4 0.1195 0.1851 0.3000 1.0
C C71 4 0.1229 0.1988 0.7955 1.0
C C72 4 0.1271 0.1153 0.6004 1.0
C C73 4 0.1658 0.0166 0.2912 1.0
C C74 4 0.1695 0.1227 0.2882 1.0
C C75 4 0.1868 0.6915 0.6464 1.0
C C76 4 0.1886 0.5101 0.2223 1.0
C C77 4 0.1973 0.1394 0.6585 1.0
C C78 4 0.2198 0.5743 0.2893 1.0
C C79 4 0.2276 0.0768 0.7179 1.0
C C80 4 0.2683 0.0765 0.5084 1.0
C C81 4 0.2795 0.5687 0.0927 1.0
C C82 4 0.2990 0.1388 0.4754 1.0
C C83 4 0.3032 0.6925 0.4787 1.0
C C84 4 0.3098 0.5056 0.0515 1.0
C C85 4 0.3336 0.0323 0.1474 1.0
C C86 4 0.3371 0.1381 0.1422 1.0
C C87 4 0.3718 0.1204 0.4828 1.0
C C88 4 0.3787 0.6476 0.8296 1.0
C C89 4 0.3808 0.0387 0.9898 1.0
C C90 4 0.3813 0.5250 0.0570 1.0
C C91 4 0.3815 0.1455 0.9905 1.0
C C92 4 0.3823 0.7076 0.8851 1.0
C C93 4 0.3827 0.5184 0.7100 1.0
C C94 4 0.3833 0.6337 0.7118 1.0
C C95 4 0.3879 0.6783 0.5015 1.0
C C96 4 0.3906 0.1965 0.1976 1.0
C C97 4 0.3919 0.6903 0.7760 1.0
C C98 4 0.3993 0.1892 0.6901 1.0
C C99 4 0.3995 0.2015 0.9444 1.0
C C100 4 0.4011 0.5181 0.4449 1.0
C C101 4 0.4018 0.6877 0.3915 1.0
C C102 4 0.4081 0.1840 0.4476 1.0
C C103 4 0.4110 0.7053 0.2818 1.0
C C104 4 0.4123 0.0358 0.5235 1.0
C C105 4 0.4176 0.1454 0.8978 1.0
C C106 4 0.4182 0.6459 0.3385 1.0
C C107 4 0.4197 0.0391 0.8983 1.0
C C108 4 0.4340 0.0401 0.2669 1.0
C C109 4 0.4385 0.1455 0.2601 1.0
S S110 4 0.0546 0.5053 0.3861 1.0
S S111 4 0.4536 0.5200 0.3435 1.0
N N112 4 0.0929 0.6191 0.5289 1.0
N N113 4 0.4037 0.6269 0.4472 1.0
O O114 4 0.0583 0.1338 0.4760 1.0
O O115 4 0.1090 0.6927 0.7574 1.0
O O116 4 0.3773 0.6811 0.6593 1.0
O O117 4 0.4470 0.1425 0.4236 1.0
]
|
[0.306,0.465,0.252,0.4,0.341,0.54,0.299,0.26,0.515,0.205,0.792,0.152,0.26,0.321,0.342,0.812,0.464,0.673,0.254,0.516,1.0,0.577,0.516,0.489,0.409,0.22,0.21,0.209,0.195,0.188,0.126,0.118,0.108,0.101,0.1,0.097,0.097,0.094,0.092,0.089]
|
COD
|
2233000
|
C36H77Cl3N8NaO16Zn2
|
data_[Na4Zn8H308C144N32Cl12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [39.1510]
_cell_length_b [10.7100]
_cell_length_c [12.7446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaZn2H77C36N8Cl3O16]
_chemical_formula_sum '[Na4 Zn8 H308 C144 N32 Cl12 O64]'
_cell_volume [5133.9739]
_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 0.1247 0.3799 0.6864 1.0
Zn Zn1 4 0.1068 0.7497 0.8496 1.0
Zn Zn2 4 0.1468 0.1912 0.4104 1.0
H H3 4 0.0011 0.8540 0.8677 1.0
H H4 4 0.0017 0.5968 0.9099 1.0
H H5 4 0.0073 0.5478 0.2134 1.0
H H6 4 0.0077 0.7823 0.3295 1.0
H H7 4 0.0126 0.6588 0.6504 1.0
H H8 4 0.0128 0.0696 0.8889 1.0
H H9 4 0.0217 0.0536 0.4274 1.0
H H10 4 0.0223 0.3174 0.1484 1.0
H H11 4 0.0275 0.6674 0.1843 1.0
H H12 4 0.0331 0.7946 0.9594 1.0
H H13 4 0.0336 0.7883 0.6764 1.0
H H14 4 0.0406 0.1089 0.2472 1.0
H H15 4 0.0407 0.0353 0.0029 1.0
H H16 4 0.0424 0.3987 0.3376 1.0
H H17 4 0.0446 0.9504 0.7924 1.0
H H18 4 0.0458 0.9452 0.3984 1.0
H H19 4 0.0497 0.2448 0.0975 1.0
H H20 4 0.0526 0.1217 0.9168 1.0
H H21 4 0.0530 0.4982 0.9426 1.0
H H22 4 0.0541 0.9967 0.5208 1.0
H H23 4 0.0550 0.3907 0.1244 1.0
H H24 4 0.0581 0.5835 0.7899 1.0
H H25 4 0.0620 0.6186 0.5087 1.0
H H26 4 0.0656 0.6268 0.0062 1.0
H H27 4 0.0708 0.1916 0.4657 1.0
H H28 4 0.0762 0.4644 0.3134 1.0
H H29 4 0.0816 0.3675 0.4123 1.0
H H30 4 0.0836 0.7400 0.4913 1.0
H H31 4 0.0903 0.8918 0.9838 1.0
H H32 4 0.1021 0.6055 0.5020 1.0
H H33 4 0.1034 0.1224 0.1607 1.0
H H34 4 0.1062 0.0363 0.8281 1.0
H H35 4 0.1074 0.0052 0.3974 1.0
H H36 4 0.1076 0.0810 0.9492 1.0
H H37 4 0.1079 0.2534 0.1052 1.0
H H38 4 0.1102 0.4712 0.9167 1.0
H H39 4 0.1105 0.9549 0.5710 1.0
H H40 4 0.1132 0.4812 0.0444 1.0
H H41 4 0.1162 0.3464 0.2603 1.0
H H42 4 0.1230 0.0948 0.6070 1.0
H H43 4 0.1305 0.6757 0.0432 1.0
H H44 4 0.1535 0.8941 0.8108 1.0
H H45 4 0.1552 0.9405 0.0219 1.0
H H46 4 0.1583 0.0274 0.2776 1.0
H H47 4 0.1595 0.5724 0.5753 1.0
H H48 4 0.1612 0.1367 0.1325 1.0
H H49 4 0.1632 0.9188 0.5224 1.0
H H50 4 0.1656 0.0369 0.9393 1.0
H H51 4 0.1681 0.4394 0.0881 1.0
H H52 4 0.1692 0.2593 0.2076 1.0
H H53 4 0.1713 0.5543 0.9343 1.0
H H54 4 0.1725 0.9620 0.6476 1.0
H H55 4 0.1734 0.5966 0.4701 1.0
H H56 4 0.1740 0.6556 0.7980 1.0
H H57 4 0.1822 0.5576 0.1647 1.0
H H58 4 0.1852 0.1484 0.6022 1.0
H H59 4 0.1875 0.7703 0.0691 1.0
H H60 4 0.1916 0.7696 0.7506 1.0
H H61 4 0.1998 0.5406 0.5791 1.0
H H62 4 0.2032 0.9318 0.4219 1.0
H H63 4 0.2076 0.4901 0.1033 1.0
H H64 4 0.2118 0.9404 0.2244 1.0
H H65 4 0.2155 0.0756 0.1752 1.0
H H66 4 0.2162 0.6728 0.8337 1.0
H H67 4 0.2169 0.9477 0.9992 1.0
H H68 4 0.2180 0.6893 0.0418 1.0
H H69 4 0.2189 0.9462 0.8755 1.0
H H70 4 0.2194 0.1678 0.3463 1.0
H H71 4 0.2244 0.8949 0.6228 1.0
H H72 4 0.2285 0.2463 0.5007 1.0
H H73 4 0.2357 0.6715 0.4433 1.0
H H74 4 0.2381 0.4565 0.3737 1.0
H H75 4 0.2393 0.0084 0.7041 1.0
H H76 4 0.2403 0.2240 0.6299 1.0
H H77 4 0.2430 0.8525 0.9629 1.0
H H78 4 0.2434 0.9736 0.4399 1.0
H H79 4 0.2481 0.0170 0.2671 1.0
C C80 4 0.0048 0.6221 0.1670 1.0
C C81 4 0.0149 0.7368 0.6918 1.0
C C82 4 0.0244 0.7078 0.8124 1.0
C C83 4 0.0257 0.8221 0.8822 1.0
C C84 4 0.0378 0.0508 0.9251 1.0
C C85 4 0.0459 0.0195 0.4434 1.0
C C86 4 0.0472 0.3110 0.1480 1.0
C C87 4 0.0492 0.9325 0.8722 1.0
C C88 4 0.0572 0.1594 0.2984 1.0
C C89 4 0.0673 0.3873 0.3381 1.0
C C90 4 0.0689 0.5712 0.9476 1.0
C C91 4 0.0699 0.2805 0.2615 1.0
C C92 4 0.0707 0.1173 0.4179 1.0
C C93 4 0.0854 0.6584 0.5271 1.0
C C94 4 0.0985 0.6748 0.6461 1.0
C C95 4 0.1072 0.5281 0.9747 1.0
C C96 4 0.1114 0.0088 0.9051 1.0
C C97 4 0.1164 0.2028 0.1725 1.0
C C98 4 0.1242 0.0269 0.5555 1.0
C C99 4 0.1496 0.9672 0.9446 1.0
C C100 4 0.1563 0.1789 0.1958 1.0
C C101 4 0.1620 0.9895 0.5713 1.0
C C102 4 0.1642 0.4109 0.4931 1.0
C C103 4 0.1696 0.6002 0.0009 1.0
C C104 4 0.1752 0.5416 0.5329 1.0
C C105 4 0.1831 0.5142 0.0978 1.0
C C106 4 0.1908 0.7986 0.9117 1.0
C C107 4 0.1930 0.7165 0.0128 1.0
C C108 4 0.1934 0.7167 0.8146 1.0
C C109 4 0.2081 0.0837 0.3294 1.0
C C110 4 0.2191 0.0053 0.4327 1.0
C C111 4 0.2191 0.0661 0.5430 1.0
C C112 4 0.2200 0.8946 0.9398 1.0
C C113 4 0.2221 0.0238 0.2412 1.0
C C114 4 0.2379 0.9731 0.6321 1.0
C C115 4 0.2399 0.1878 0.5590 1.0
N N116 4 0.0595 0.6399 0.8412 1.0
N N117 4 0.0865 0.9064 0.9136 1.0
N N118 4 0.1082 0.0707 0.4397 1.0
N N119 4 0.1090 0.2693 0.2650 1.0
N N120 4 0.1315 0.6344 0.9844 1.0
N N121 4 0.1546 0.8610 0.8749 1.0
N N122 4 0.1683 0.1013 0.2923 1.0
N N123 4 0.1825 0.0971 0.5466 1.0
Cl Cl124 4 0.0521 0.2932 0.7007 1.0
Cl Cl125 4 0.1120 0.7909 0.2360 1.0
Cl Cl126 4 0.1925 0.2588 0.8380 1.0
O O127 4 0.0281 0.3765 0.7260 1.0
O O128 4 0.0375 0.1725 0.6857 1.0
O O129 4 0.0612 0.3342 0.6053 1.0
O O130 4 0.0782 0.8461 0.2141 1.0
O O131 4 0.0852 0.2939 0.7926 1.0
O O132 4 0.0963 0.7798 0.6863 1.0
O O133 4 0.1095 0.6609 0.2160 1.0
O O134 4 0.1115 0.5821 0.7048 1.0
O O135 4 0.1297 0.8492 0.1651 1.0
O O136 4 0.1300 0.8206 0.3420 1.0
O O137 4 0.1439 0.3468 0.5346 1.0
O O138 4 0.1633 0.1873 0.7726 1.0
O O139 4 0.1752 0.3652 0.4166 1.0
O O140 4 0.1844 0.3884 0.8145 1.0
O O141 4 0.1982 0.2363 0.9516 1.0
O O142 4 0.2239 0.2310 0.8086 1.0
]
|
[0.191,0.387,0.407,0.166,0.937,0.953,0.161,0.195,0.162,0.305,0.293,0.132,0.439,0.91,0.478,0.368,0.365,0.92,0.737,0.719,1.0,0.819,0.594,0.577,0.572,0.572,0.532,0.456,0.423,0.414,0.388,0.345,0.266,0.264,0.262,0.251,0.251,0.251,0.247,0.243]
|
COD
|
2227536
|
C36H48N4NiO9S2
|
data_[Ni8H384C288S16N32O72]
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_12_12_1]
_cell_length_a [18.1023]
_cell_length_b [19.5538]
_cell_length_c [22.9560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NiH48C36S2N4O9]
_chemical_formula_sum '[Ni8 H384 C288 S16 N32 O72]'
_cell_volume [8125.7067]
_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
[
Ni Ni0 4 0.2262 0.9988 0.8797 1.0
Ni Ni1 4 0.2348 0.0010 0.1208 1.0
H H2 4 0.0001 0.5172 0.3629 1.0
H H3 4 0.0017 0.5142 0.6018 1.0
H H4 4 0.0108 0.0255 0.9650 1.0
H H5 4 0.0156 0.8898 0.9134 1.0
H H6 4 0.0207 0.8939 0.1544 1.0
H H7 4 0.0210 0.0334 0.2017 1.0
H H8 4 0.0237 0.0283 0.3990 1.0
H H9 4 0.0273 0.9032 0.4141 1.0
H H10 4 0.0369 0.0191 0.6503 1.0
H H11 4 0.0381 0.0348 0.4658 1.0
H H12 4 0.0421 0.1647 0.0477 1.0
H H13 4 0.0435 0.8978 0.6647 1.0
H H14 4 0.0441 0.9258 0.0279 1.0
H H15 4 0.0443 0.0303 0.7175 1.0
H H16 4 0.0462 0.1721 0.8076 1.0
H H17 4 0.0481 0.9330 0.2693 1.0
H H18 4 0.0528 0.2448 0.1202 1.0
H H19 4 0.0540 0.9298 0.7822 1.0
H H20 4 0.0541 0.2479 0.8836 1.0
H H21 4 0.0602 0.6018 0.8242 1.0
H H22 4 0.0608 0.6080 0.0719 1.0
H H23 4 0.0675 0.7374 0.9193 1.0
H H24 4 0.0696 0.4752 0.7702 1.0
H H25 4 0.0708 0.4178 0.8577 1.0
H H26 4 0.0713 0.4803 0.0161 1.0
H H27 4 0.0727 0.7360 0.1721 1.0
H H28 4 0.0734 0.2356 0.6390 1.0
H H29 4 0.0738 0.2339 0.3757 1.0
H H30 4 0.0741 0.1693 0.5567 1.0
H H31 4 0.0786 0.7445 0.6667 1.0
H H32 4 0.0796 0.4762 0.2698 1.0
H H33 4 0.0825 0.5855 0.7597 1.0
H H34 4 0.0841 0.5913 0.5508 1.0
H H35 4 0.0863 0.4231 0.1042 1.0
H H36 4 0.0871 0.7441 0.4216 1.0
H H37 4 0.0872 0.5933 0.0081 1.0
H H38 4 0.0881 0.9358 0.5189 1.0
H H39 4 0.0882 0.4868 0.8895 1.0
H H40 4 0.0904 0.4160 0.3642 1.0
H H41 4 0.0928 0.4610 0.5178 1.0
H H42 4 0.0928 0.1686 0.2918 1.0
H H43 4 0.0998 0.5912 0.3379 1.0
H H44 4 0.0999 0.4934 0.1352 1.0
H H45 4 0.1031 0.5860 0.2698 1.0
H H46 4 0.1034 0.4672 0.6374 1.0
H H47 4 0.1097 0.4025 0.5974 1.0
H H48 4 0.1153 0.0751 0.8087 1.0
H H49 4 0.1181 0.0697 0.0484 1.0
H H50 4 0.1281 0.2220 0.9616 1.0
H H51 4 0.1324 0.4815 0.3854 1.0
H H52 4 0.1369 0.2250 0.1943 1.0
H H53 4 0.1387 0.5722 0.8104 1.0
H H54 4 0.1411 0.5811 0.0605 1.0
H H55 4 0.1414 0.5596 0.5074 1.0
H H56 4 0.1451 0.4562 0.8452 1.0
H H57 4 0.1469 0.2087 0.4562 1.0
H H58 4 0.1505 0.2061 0.7148 1.0
H H59 4 0.1553 0.0803 0.5493 1.0
H H60 4 0.1561 0.4669 0.0884 1.0
H H61 4 0.1565 0.3466 0.9927 1.0
H H62 4 0.1566 0.8091 0.3211 1.0
H H63 4 0.1592 0.5625 0.5741 1.0
H H64 4 0.1597 0.7969 0.0708 1.0
H H65 4 0.1620 0.3443 0.2295 1.0
H H66 4 0.1643 0.4379 0.3339 1.0
H H67 4 0.1644 0.3330 0.4761 1.0
H H68 4 0.1663 0.3370 0.7512 1.0
H H69 4 0.1663 0.7913 0.8216 1.0
H H70 4 0.1671 0.5552 0.3077 1.0
H H71 4 0.1700 0.6678 0.9018 1.0
H H72 4 0.1736 0.4566 0.5984 1.0
H H73 4 0.1750 0.0782 0.2951 1.0
H H74 4 0.1761 0.6712 0.6490 1.0
H H75 4 0.1766 0.6662 0.1608 1.0
H H76 4 0.1816 0.8025 0.5718 1.0
H H77 4 0.1840 0.3576 0.9286 1.0
H H78 4 0.1866 0.6710 0.4035 1.0
H H79 4 0.1915 0.3524 0.6872 1.0
H H80 4 0.2019 0.3722 0.1737 1.0
H H81 4 0.2024 0.1264 0.9574 1.0
H H82 4 0.2073 0.3676 0.4247 1.0
H H83 4 0.2074 0.9625 0.2940 1.0
H H84 4 0.2127 0.0060 0.0130 1.0
H H85 4 0.2130 0.4051 0.9787 1.0
H H86 4 0.2143 0.1326 0.1904 1.0
H H87 4 0.2148 0.3966 0.4881 1.0
H H88 4 0.2174 0.4056 0.2346 1.0
H H89 4 0.2195 0.3985 0.7386 1.0
H H90 4 0.2217 0.9582 0.5237 1.0
H H91 4 0.2261 0.2744 0.0546 1.0
H H92 4 0.2284 0.1217 0.4531 1.0
H H93 4 0.2303 0.1158 0.7050 1.0
H H94 4 0.2355 0.9968 0.7737 1.0
H H95 4 0.2377 0.2816 0.3023 1.0
H H96 4 0.2394 0.2609 0.8063 1.0
H H97 4 0.2428 0.2742 0.5514 1.0
C C98 4 0.0035 0.5003 0.3233 1.0
C C99 4 0.0090 0.4940 0.5636 1.0
C C100 4 0.0157 0.0061 0.4362 1.0
C C101 4 0.0243 0.9999 0.6880 1.0
C C102 4 0.0376 0.9237 0.9396 1.0
C C103 4 0.0423 0.9280 0.1806 1.0
C C104 4 0.0579 0.9360 0.4355 1.0
C C105 4 0.0580 0.4996 0.8064 1.0
C C106 4 0.0625 0.5038 0.0532 1.0
C C107 4 0.0630 0.9297 0.6938 1.0
C C108 4 0.0759 0.4979 0.3081 1.0
C C109 4 0.0766 0.1590 0.0773 1.0
C C110 4 0.0773 0.1632 0.8390 1.0
C C111 4 0.0816 0.2078 0.8840 1.0
C C112 4 0.0823 0.2059 0.1200 1.0
C C113 4 0.0858 0.4871 0.5538 1.0
C C114 4 0.0875 0.5713 0.7995 1.0
C C115 4 0.0906 0.5787 0.0479 1.0
C C116 4 0.0936 0.4619 0.8538 1.0
C C117 4 0.1020 0.7718 0.9981 1.0
C C118 4 0.1032 0.7775 0.2486 1.0
C C119 4 0.1049 0.4687 0.0993 1.0
C C120 4 0.1050 0.1983 0.6358 1.0
C C121 4 0.1056 0.7348 0.9464 1.0
C C122 4 0.1062 0.1598 0.5873 1.0
C C123 4 0.1083 0.1987 0.3747 1.0
C C124 4 0.1097 0.7361 0.2003 1.0
C C125 4 0.1115 0.7736 0.7471 1.0
C C126 4 0.1129 0.9423 0.9185 1.0
C C127 4 0.1148 0.5631 0.3057 1.0
C C128 4 0.1153 0.7387 0.6946 1.0
C C129 4 0.1187 0.1052 0.8399 1.0
C C130 4 0.1190 0.1595 0.3258 1.0
C C131 4 0.1195 0.9480 0.1603 1.0
C C132 4 0.1199 0.4542 0.3521 1.0
C C133 4 0.1208 0.5564 0.5458 1.0
C C134 4 0.1211 0.4503 0.6007 1.0
C C135 4 0.1229 0.1018 0.0780 1.0
C C136 4 0.1242 0.7796 0.4994 1.0
C C137 4 0.1254 0.7404 0.4485 1.0
C C138 4 0.1262 0.1932 0.9294 1.0
C C139 4 0.1281 0.9470 0.4006 1.0
C C140 4 0.1333 0.1944 0.1634 1.0
C C141 4 0.1452 0.9415 0.6837 1.0
C C142 4 0.1513 0.1812 0.6803 1.0
C C143 4 0.1514 0.1831 0.4222 1.0
C C144 4 0.1552 0.1065 0.5831 1.0
C C145 4 0.1593 0.7802 0.2890 1.0
C C146 4 0.1603 0.7704 0.0372 1.0
C C147 4 0.1673 0.7668 0.7869 1.0
C C148 4 0.1675 0.6936 0.9357 1.0
C C149 4 0.1691 0.1345 0.9273 1.0
C C150 4 0.1698 0.1058 0.3279 1.0
C C151 4 0.1721 0.6941 0.1935 1.0
C C152 4 0.1741 0.6951 0.6840 1.0
C C153 4 0.1788 0.1382 0.1615 1.0
C C154 4 0.1807 0.7752 0.5386 1.0
C C155 4 0.1844 0.6958 0.4381 1.0
C C156 4 0.1979 0.3594 0.9690 1.0
C C157 4 0.1993 0.1270 0.6742 1.0
C C158 4 0.2004 0.1308 0.4201 1.0
C C159 4 0.2064 0.3528 0.7274 1.0
C C160 4 0.2070 0.3635 0.2147 1.0
C C161 4 0.2092 0.3558 0.4653 1.0
C C162 4 0.2191 0.7284 0.0243 1.0
C C163 4 0.2218 0.7371 0.2799 1.0
C C164 4 0.2249 0.7231 0.7748 1.0
C C165 4 0.2255 0.6913 0.9761 1.0
C C166 4 0.2268 0.6944 0.2355 1.0
C C167 4 0.2299 0.6865 0.7246 1.0
C C168 4 0.2360 0.7292 0.5274 1.0
C C169 4 0.2395 0.6888 0.4797 1.0
S S170 4 0.0222 0.8194 0.0141 1.0
S S171 4 0.0234 0.8268 0.2598 1.0
S S172 4 0.0325 0.8236 0.7634 1.0
S S173 4 0.0480 0.8328 0.5133 1.0
N N174 4 0.0366 0.8977 0.9997 1.0
N N175 4 0.0400 0.9038 0.2420 1.0
N N176 4 0.0510 0.9026 0.7528 1.0
N N177 4 0.0690 0.9091 0.4933 1.0
N N178 4 0.1648 0.0896 0.8844 1.0
N N179 4 0.1737 0.0913 0.1193 1.0
N N180 4 0.2028 0.0904 0.6257 1.0
N N181 4 0.2105 0.0923 0.3738 1.0
O O182 4 0.0113 0.8277 0.3215 1.0
O O183 4 0.0116 0.3099 0.0225 1.0
O O184 4 0.0129 0.8152 0.0762 1.0
O O185 4 0.0203 0.8164 0.8253 1.0
O O186 4 0.0233 0.3040 0.7772 1.0
O O187 4 0.0311 0.3015 0.2788 1.0
O O188 4 0.0341 0.2958 0.5240 1.0
O O189 4 0.0394 0.8338 0.5756 1.0
O O190 4 0.1206 0.9480 0.3467 1.0
O O191 4 0.1240 0.9474 0.8646 1.0
O O192 4 0.1311 0.9478 0.1064 1.0
O O193 4 0.1622 0.9595 0.9542 1.0
O O194 4 0.1660 0.9698 0.1961 1.0
O O195 4 0.1665 0.9498 0.6329 1.0
O O196 4 0.1879 0.9594 0.4265 1.0
O O197 4 0.1880 0.9419 0.7274 1.0
O O198 4 0.2472 0.0277 0.7981 1.0
O O199 4 0.2479 0.9925 0.5331 1.0
]
|
[0.223,0.074,0.199,0.26,0.275,0.229,0.192,0.376,0.209,0.209,0.201,0.271,0.271,0.187,0.187,0.206,0.206,0.287,0.266,0.287,1.0,0.723,0.72,0.514,0.48,0.466,0.463,0.422,0.322,0.322,0.279,0.277,0.273,0.271,0.27,0.266,0.257,0.254,0.252,0.237]
|
COD
|
2231763
|
C14H12ClN3OS
|
data_[H48C56S4N12Cl4O4]
loop_
_atom_type_symbol
_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 [7.8417]
_cell_length_b [7.1058]
_cell_length_c [25.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C14SN3ClO]
_chemical_formula_sum '[H48 C56 S4 N12 Cl4 O4]'
_cell_volume [1423.1192]
_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 0.0919 0.6602 0.4873 1.0
H H1 4 0.1068 0.5114 0.8054 1.0
H H2 4 0.1266 0.1016 0.1279 1.0
H H3 4 0.1421 0.0228 0.7483 1.0
H H4 4 0.1723 0.2180 0.4974 1.0
H H5 4 0.2062 0.0565 0.4223 1.0
H H6 4 0.3116 0.6688 0.1658 1.0
H H7 4 0.3520 0.5986 0.8331 1.0
H H8 4 0.3736 0.1120 0.1812 1.0
H H9 4 0.3823 0.6040 0.5132 1.0
H H10 4 0.4172 0.5875 0.5740 1.0
H H11 4 0.4686 0.7289 0.0448 1.0
C C12 4 0.0291 0.5398 0.3149 1.0
C C13 4 0.0381 0.5047 0.2622 1.0
C C14 4 0.0767 0.7277 0.5179 1.0
C C15 4 0.0802 0.2006 0.4733 1.0
C C16 4 0.0985 0.1033 0.4285 1.0
C C17 4 0.1109 0.0112 0.2697 1.0
C C18 4 0.1231 0.0791 0.1636 1.0
C C19 4 0.1793 0.6406 0.0973 1.0
C C20 4 0.2135 0.7461 0.0537 1.0
C C21 4 0.2656 0.0511 0.2489 1.0
C C22 4 0.2701 0.0850 0.1955 1.0
C C23 4 0.3859 0.6718 0.5457 1.0
C C24 4 0.4280 0.0711 0.2814 1.0
C C25 4 0.4375 0.0164 0.6312 1.0
S S26 4 0.4556 0.1557 0.5800 1.0
N N27 4 0.0289 0.5707 0.1074 1.0
N N28 4 0.3126 0.6067 0.1369 1.0
N N29 4 0.4361 0.5242 0.8282 1.0
Cl Cl30 4 0.2161 0.5407 0.3549 1.0
O O31 4 0.4546 0.6680 0.2322 1.0
]
|
[0.224,0.268,0.317,0.275,0.258,0.252,0.528,0.248,0.303,0.486,0.886,0.207,0.508,0.331,0.418,0.319,0.365,0.485,0.594,0.237,1.0,0.98,0.944,0.563,0.538,0.487,0.485,0.412,0.384,0.355,0.284,0.253,0.244,0.233,0.231,0.229,0.229,0.222,0.219,0.219]
|
COD
|
2206121
|
C14H14Cl2Cu2N2O2
|
data_[Cu4H28C28N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8230]
_cell_length_b [15.9900]
_cell_length_c [13.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH7C7NClO]
_chemical_formula_sum '[Cu4 H28 C28 N4 Cl4 O4]'
_cell_volume [789.1906]
_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 0.2484 0.5682 0.4966 1.0
H H1 4 0.0693 0.6085 0.2717 1.0
H H2 4 0.1235 0.7160 0.1620 1.0
H H3 4 0.2686 0.5021 0.0900 1.0
H H4 4 0.2972 0.0472 0.6945 1.0
H H5 4 0.3594 0.5269 0.8513 1.0
H H6 4 0.3701 0.6592 0.7279 1.0
H H7 4 0.4672 0.2371 0.9926 1.0
C C8 4 0.1746 0.6580 0.2987 1.0
C C9 4 0.2037 0.7221 0.2327 1.0
C C10 4 0.3525 0.7042 0.7716 1.0
C C11 4 0.3548 0.1211 0.5739 1.0
C C12 4 0.3937 0.0413 0.6318 1.0
C C13 4 0.4428 0.7335 0.4369 1.0
C C14 4 0.4748 0.6976 0.8755 1.0
N N15 4 0.2904 0.6628 0.4005 1.0
Cl Cl16 4 0.1669 0.0604 0.8955 1.0
O O17 4 0.1874 0.1249 0.4873 1.0
]
|
[0.511,0.503,0.562,0.583,0.548,0.552,0.634,0.322,0.538,0.725,0.484,0.532,0.37,0.287,0.504,0.472,0.425,0.532,0.425,0.413,1.0,0.948,0.875,0.807,0.769,0.763,0.756,0.678,0.667,0.65,0.646,0.646,0.644,0.636,0.634,0.618,0.58,0.559,0.543,0.536]
|
COD
|
2211435
|
C15H12N2O2
|
data_[H24C30N4O4]
loop_
_atom_type_symbol
_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 [6.5110]
_cell_length_b [5.1720]
_cell_length_c [18.7630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H12C15(NO)2]
_chemical_formula_sum '[H24 C30 N4 O4]'
_cell_volume [623.8196]
_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 0.0208 0.1260 0.0358 1.0
H H1 2 0.0314 0.4162 0.9095 1.0
H H2 2 0.0476 0.0983 0.5375 1.0
H H3 2 0.0551 0.1627 0.7676 1.0
H H4 2 0.0830 0.3461 0.1671 1.0
H H5 2 0.0908 0.6246 0.6584 1.0
H H6 2 0.1939 0.4825 0.9780 1.0
H H7 2 0.2889 0.4756 0.3385 1.0
H H8 2 0.3163 0.3494 0.5135 1.0
H H9 2 0.3530 0.7981 0.4226 1.0
H H10 2 0.3891 0.5491 0.1128 1.0
H H11 2 0.4723 0.7368 0.9529 1.0
C C12 2 0.0575 0.8869 0.8442 1.0
C C13 2 0.0879 0.5519 0.9416 1.0
C C14 2 0.1398 0.0773 0.8048 1.0
C C15 2 0.1799 0.7562 0.9000 1.0
C C16 2 0.1810 0.0718 0.5625 1.0
C C17 2 0.2180 0.8768 0.6145 1.0
C C18 2 0.3410 0.2223 0.5489 1.0
C C19 2 0.3479 0.1386 0.8213 1.0
C C20 2 0.3870 0.8208 0.9155 1.0
C C21 2 0.4168 0.8408 0.6521 1.0
C C22 2 0.4232 0.4999 0.3631 1.0
C C23 2 0.4360 0.3413 0.7795 1.0
C C24 2 0.4554 0.6411 0.7054 1.0
C C25 2 0.4603 0.6904 0.4135 1.0
C C26 2 0.4702 0.0093 0.8762 1.0
N N27 2 0.3176 0.4897 0.7277 1.0
N N28 2 0.3661 0.8946 0.2106 1.0
O O29 2 0.0519 0.7325 0.6272 1.0
O O30 2 0.3517 0.0967 0.2605 1.0
]
|
[0.307,0.282,0.342,0.238,0.33,0.198,0.569,0.19,0.249,0.383,0.218,0.615,0.106,0.249,0.443,0.601,0.256,0.198,0.218,0.213,1.0,0.771,0.706,0.551,0.488,0.42,0.335,0.301,0.283,0.264,0.219,0.219,0.215,0.172,0.147,0.139,0.138,0.13,0.125,0.124]
|
COD
|
2242930
|
C24H24N2O6
|
data_[H48C48N4O12]
loop_
_atom_type_symbol
_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 [4.9409]
_cell_length_b [39.0150]
_cell_length_c [5.8447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H12C12NO3]
_chemical_formula_sum '[H48 C48 N4 O12]'
_cell_volume [1106.3329]
_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 0.0206 0.3931 0.2708 1.0
H H1 2 0.0335 0.0716 0.9935 1.0
H H2 2 0.0349 0.9635 0.8134 1.0
H H3 2 0.0390 0.0127 0.9980 1.0
H H4 2 0.0417 0.6179 0.7731 1.0
H H5 2 0.0708 0.7968 0.2480 1.0
H H6 2 0.0730 0.0008 0.5098 1.0
H H7 2 0.1182 0.8713 0.9527 1.0
H H8 2 0.1722 0.4284 0.7670 1.0
H H9 2 0.2211 0.7035 0.3040 1.0
H H10 2 0.2231 0.9652 0.4778 1.0
H H11 2 0.2754 0.5477 0.5494 1.0
H H12 2 0.2791 0.3314 0.9594 1.0
H H13 2 0.2869 0.8789 0.7499 1.0
H H14 2 0.3010 0.2773 0.4890 1.0
H H15 2 0.3311 0.2183 0.4316 1.0
H H16 2 0.3313 0.7455 0.0523 1.0
H H17 2 0.3535 0.5928 0.3082 1.0
H H18 2 0.3578 0.4190 0.5791 1.0
H H19 2 0.3866 0.2931 0.9401 1.0
H H20 2 0.3907 0.3977 0.8169 1.0
H H21 2 0.4019 0.9982 0.5728 1.0
H H22 2 0.4310 0.1746 0.1878 1.0
H H23 2 0.4728 0.3225 0.7771 1.0
C C24 2 0.0077 0.7364 0.7869 1.0
C C25 2 0.0422 0.8390 0.4518 1.0
C C26 2 0.0727 0.3061 0.6691 1.0
C C27 2 0.0835 0.7640 0.6320 1.0
C C28 2 0.1041 0.8740 0.7842 1.0
C C29 2 0.1098 0.7062 0.1537 1.0
C C30 2 0.1123 0.1032 0.2755 1.0
C C31 2 0.1184 0.1847 0.9175 1.0
C C32 2 0.1575 0.0758 0.1360 1.0
C C33 2 0.1735 0.7315 0.0049 1.0
C C34 2 0.1832 0.1585 0.7647 1.0
C C35 2 0.2127 0.9760 0.8208 1.0
C C36 2 0.2173 0.2152 0.2828 1.0
C C37 2 0.2291 0.9859 0.5735 1.0
C C38 2 0.2348 0.1365 0.6362 1.0
C C39 2 0.2781 0.1893 0.1366 1.0
C C40 2 0.2895 0.1095 0.4845 1.0
C C41 2 0.3251 0.3140 0.8526 1.0
C C42 2 0.3540 0.4204 0.7459 1.0
C C43 2 0.3828 0.0545 0.2040 1.0
C C44 2 0.4274 0.0238 0.0616 1.0
C C45 2 0.4349 0.5616 0.5927 1.0
C C46 2 0.4398 0.9515 0.9205 1.0
C C47 2 0.4792 0.5886 0.4497 1.0
N N48 2 0.1280 0.2797 0.5074 1.0
N N49 2 0.2024 0.0060 0.9683 1.0
O O50 2 0.0032 0.3426 0.3334 1.0
O O51 2 0.1565 0.8603 0.3549 1.0
O O52 2 0.3228 0.7710 0.6263 1.0
O O53 2 0.3386 0.5150 0.9635 1.0
O O54 2 0.4049 0.4383 0.1874 1.0
O O55 2 0.4374 0.9443 0.1439 1.0
]
|
[0.437,0.368,0.722,0.722,0.438,0.369,0.291,0.24,0.937,0.937,0.724,0.724,0.347,0.347,0.722,0.53,0.53,0.722,0.205,0.415,1.0,0.993,0.801,0.78,0.652,0.652,0.508,0.507,0.492,0.489,0.329,0.324,0.254,0.253,0.206,0.206,0.206,0.206,0.197,0.17]
|
COD
|
2022823
|
C22H16FNO2S2
|
data_[H64C88S8N4O8F4]
loop_
_atom_type_symbol
_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 [P2_1/c]
_cell_length_a [7.9588]
_cell_length_b [25.9840]
_cell_length_c [9.5178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C22S2NO2F]
_chemical_formula_sum '[H64 C88 S8 N4 O8 F4]'
_cell_volume [1954.2326]
_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 0.0348 0.3654 1.0
H H1 4 0.0577 0.6848 0.1791 1.0
H H2 4 0.0748 0.1583 0.6561 1.0
H H3 4 0.1067 0.0579 0.7757 0.757
H H4 4 0.1213 0.1162 0.3101 1.0
H H5 4 0.1411 0.2441 0.7016 1.0
H H6 4 0.1650 0.6905 0.4839 1.0
H H7 4 0.1709 0.6032 0.4483 1.0
H H8 4 0.1918 0.5255 0.4210 1.0
H H9 4 0.2292 0.5211 0.0692 1.0
H H10 4 0.2980 0.2326 0.4132 1.0
H H11 4 0.3250 0.6723 0.1136 1.0
H H12 4 0.3500 0.0847 0.1212 0.243
H H13 4 0.3671 0.5070 0.6740 1.0
H H14 4 0.3886 0.2049 0.0793 1.0
H H15 4 0.4420 0.6725 0.8584 1.0
H H16 4 0.4550 0.5413 0.8530 1.0
C C17 4 0.0139 0.1111 0.3368 1.0
C C18 4 0.0364 0.5623 0.1303 1.0
C C19 4 0.0928 0.6519 0.1569 1.0
C C20 4 0.1377 0.1676 0.7409 1.0
C C21 4 0.1718 0.0758 0.8474 0.757
C C22 4 0.1774 0.2190 0.7682 1.0
C C23 4 0.1919 0.1302 0.8405 1.0
C C24 4 0.1947 0.5540 0.0912 1.0
C C25 4 0.2100 0.0504 0.9610 0.243
C C26 4 0.2210 0.6689 0.5519 1.0
C C27 4 0.2248 0.6167 0.5322 1.0
C C28 4 0.2356 0.5036 0.4936 1.0
C C29 4 0.2502 0.0511 0.9611 0.757
C C30 4 0.2519 0.6446 0.1179 1.0
C C31 4 0.2714 0.2330 0.8950 1.0
C C32 4 0.2859 0.1442 0.9672 1.0
C C33 4 0.2910 0.0902 0.0321 0.243
C C34 4 0.3017 0.5957 0.0853 1.0
C C35 4 0.3020 0.6879 0.6744 1.0
C C36 4 0.3064 0.5829 0.6329 1.0
C C37 4 0.3078 0.5274 0.6047 1.0
C C38 4 0.3257 0.1956 0.9945 1.0
C C39 4 0.3855 0.6047 0.7572 1.0
C C40 4 0.3857 0.6579 0.7769 1.0
S S41 4 0.1331 0.0683 0.7895 0.243
S S42 4 0.3488 0.0951 0.0805 0.757
S S43 4 0.4974 0.0864 0.4686 1.0
N N44 4 0.4717 0.5726 0.8632 1.0
O O45 4 0.4070 0.1336 0.4494 1.0
O O46 4 0.4224 0.0407 0.4037 1.0
F F47 4 0.3023 0.7395 0.6964 1.0
]
|
[0.27,0.516,0.238,0.651,0.222,0.743,0.536,0.076,0.324,0.382,0.693,0.484,0.209,0.681,0.464,0.281,0.382,0.543,0.32,0.915,1.0,0.542,0.454,0.373,0.298,0.286,0.236,0.229,0.226,0.208,0.201,0.191,0.173,0.171,0.171,0.167,0.164,0.145,0.137,0.133]
|
COD
|
2238381
|
C31H27F3O7
|
data_[H54C62O14F6]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6810]
_cell_length_b [16.0360]
_cell_length_c [16.2954]
_cell_angle_alpha [68.9400]
_cell_angle_beta [88.9140]
_cell_angle_gamma [88.4860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H27C31O7F3]
_chemical_formula_sum '[H54 C62 O14 F6]'
_cell_volume [1384.8055]
_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 0.0056 0.3867 0.1778 1.0
H H1 2 0.0076 0.0854 0.2679 1.0
H H2 2 0.0200 0.8859 0.1986 1.0
H H3 2 0.0419 0.6868 0.6730 1.0
H H4 2 0.0688 0.8673 0.1116 1.0
H H5 2 0.0814 0.1994 0.8125 1.0
H H6 2 0.1043 0.9838 0.4234 1.0
H H7 2 0.1172 0.1448 0.1225 1.0
H H8 2 0.1295 0.7034 0.3264 1.0
H H9 2 0.1572 0.4236 0.7324 1.0
H H10 2 0.1829 0.3592 0.8805 1.0
H H11 2 0.1929 0.3520 0.5147 1.0
H H12 2 0.2209 0.7907 0.3355 1.0
H H13 2 0.2772 0.9991 0.8242 1.0
H H14 2 0.2803 0.4427 0.5181 1.0
H H15 2 0.2983 0.7424 0.1884 1.0
H H16 2 0.3329 0.6114 0.4667 1.0
H H17 2 0.3501 0.2162 0.2849 1.0
H H18 2 0.3840 0.3777 0.3827 1.0
H H19 2 0.3880 0.2639 0.6609 1.0
H H20 2 0.3995 0.2880 0.1355 1.0
H H21 2 0.4019 0.8281 0.1976 1.0
H H22 2 0.4133 0.7007 0.4746 1.0
H H23 2 0.4419 0.5303 0.0930 1.0
H H24 2 0.4680 0.4652 0.2430 1.0
H H25 2 0.4810 0.3517 0.6691 1.0
H H26 2 0.4969 0.4643 0.3873 1.0
C C27 2 0.0360 0.4327 0.7677 1.0
C C28 2 0.0493 0.8402 0.1742 1.0
C C29 2 0.0520 0.3949 0.8559 1.0
C C30 2 0.0998 0.6353 0.9943 1.0
C C31 2 0.1256 0.5916 0.0887 1.0
C C32 2 0.1256 0.6483 0.8005 1.0
C C33 2 0.1518 0.0687 0.2499 1.0
C C34 2 0.1534 0.6919 0.7119 1.0
C C35 2 0.1589 0.5149 0.2712 1.0
C C36 2 0.2160 0.1040 0.1631 1.0
C C37 2 0.2469 0.9689 0.4027 1.0
C C38 2 0.2580 0.7450 0.3110 1.0
C C39 2 0.2697 0.7882 0.2135 1.0
C C40 2 0.2911 0.6561 0.8575 1.0
C C41 2 0.2991 0.0080 0.3119 1.0
C C42 2 0.3204 0.5393 0.1281 1.0
C C43 2 0.3225 0.3932 0.4994 1.0
C C44 2 0.3301 0.8718 0.5537 1.0
C C45 2 0.3373 0.5008 0.2179 1.0
C C46 2 0.3494 0.7435 0.6811 1.0
C C47 2 0.3583 0.4275 0.4026 1.0
C C48 2 0.3748 0.1105 0.5700 1.0
C C49 2 0.3928 0.9114 0.4601 1.0
C C50 2 0.4194 0.9816 0.8054 1.0
C C51 2 0.4321 0.0781 0.1360 1.0
C C52 2 0.4594 0.6539 0.4525 1.0
C C53 2 0.4823 0.6950 0.3541 1.0
C C54 2 0.4833 0.2499 0.2629 1.0
C C55 2 0.4850 0.0157 0.7175 1.0
C C56 2 0.4882 0.7071 0.8258 1.0
C C57 2 0.4982 0.8805 0.9572 1.0
O O58 2 0.0516 0.3112 0.0429 1.0
O O59 2 0.1577 0.4790 0.3599 1.0
O O60 2 0.2223 0.1549 0.5238 1.0
O O61 2 0.2319 0.9140 0.5935 1.0
O O62 2 0.2751 0.6105 0.9477 1.0
O O63 2 0.3325 0.0748 0.6594 1.0
O O64 2 0.3862 0.7852 0.5900 1.0
F F65 2 0.2690 0.9000 0.9755 0.38
F F66 2 0.3440 0.9304 0.9791 0.62
F F67 2 0.3460 0.1281 0.9853 0.62
F F68 2 0.3640 0.0910 0.9958 0.38
F F69 2 0.4000 0.8057 0.9761 0.62
F F70 2 0.4710 0.2076 0.0083 0.38
]
|
[0.249,0.257,0.3,0.3,0.187,0.25,0.51,0.211,0.254,0.173,0.248,0.215,0.266,0.186,0.563,0.535,0.263,0.366,0.544,0.406,1.0,0.51,0.381,0.285,0.278,0.195,0.188,0.185,0.171,0.135,0.126,0.12,0.108,0.094,0.086,0.085,0.08,0.075,0.073,0.072]
|
COD
|
2312090
|
C14H14N2O2S
|
data_[H56C56S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7990]
_cell_length_b [10.2612]
_cell_length_c [14.9108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C14S(NO)2]
_chemical_formula_sum '[H56 C56 S4 N8 O8]'
_cell_volume [1304.3523]
_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 0.0240 0.6920 0.7410 1.0
H H1 4 0.0486 0.2180 0.6916 1.0
H H2 4 0.0626 0.5531 0.4240 1.0
H H3 4 0.1564 0.0109 0.8745 1.0
H H4 4 0.2075 0.1035 0.2205 1.0
H H5 4 0.2386 0.0353 0.5359 1.0
H H6 4 0.2449 0.5315 0.2142 1.0
H H7 4 0.2656 0.6751 0.5286 1.0
H H8 4 0.3412 0.6359 0.4602 1.0
H H9 4 0.3474 0.5663 0.8206 1.0
H H10 4 0.3551 0.7296 0.2172 1.0
H H11 4 0.3599 0.6069 0.9765 1.0
H H12 4 0.3883 0.1255 0.8362 1.0
H H13 4 0.3887 0.2234 0.6579 1.0
C C14 4 0.1350 0.1783 0.3151 1.0
C C15 4 0.1515 0.1573 0.4137 1.0
C C16 4 0.1609 0.5122 0.4390 1.0
C C17 4 0.2128 0.0912 0.2839 1.0
C C18 4 0.2329 0.0500 0.4726 1.0
C C19 4 0.2958 0.5110 0.8436 1.0
C C20 4 0.2977 0.6024 0.5017 1.0
C C21 4 0.3055 0.5348 0.9375 1.0
C C22 4 0.3476 0.5488 0.2648 1.0
C C23 4 0.3494 0.1017 0.0865 1.0
C C24 4 0.4139 0.6674 0.2667 1.0
C C25 4 0.4147 0.5185 0.5874 1.0
C C26 4 0.4331 0.0451 0.8376 1.0
C C27 4 0.4333 0.1962 0.1589 1.0
S S28 4 0.0772 0.2305 0.9669 1.0
N N29 4 0.0535 0.2207 0.7527 1.0
N N30 4 0.1916 0.1044 0.0049 1.0
O O31 4 0.0712 0.6827 0.6118 1.0
O O32 4 0.0871 0.2110 0.5568 1.0
]
|
[0.294,0.224,0.251,0.302,0.232,0.251,0.168,0.339,0.15,0.22,0.277,0.237,0.205,0.152,0.475,0.417,0.56,0.305,0.421,0.389,1.0,0.97,0.929,0.865,0.797,0.729,0.521,0.512,0.411,0.401,0.398,0.392,0.36,0.352,0.352,0.351,0.306,0.29,0.284,0.278]
|
COD
|
2018664
|
C64H76Cl2Mn2N12O24
|
data_[Mn4H152C128N24Cl4O48]
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
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 [19.4565]
_cell_length_b [7.0010]
_cell_length_c [31.1252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH38C32N6ClO12]
_chemical_formula_sum '[Mn4 H152 C128 N24 Cl4 O48]'
_cell_volume [3659.7318]
_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 0.1925 0.5972 0.4829 1.0
H H1 4 0.0153 0.5659 0.8604 1.0
H H2 4 0.0331 0.0837 0.8984 1.0
H H3 4 0.0333 0.0481 0.4779 1.0
H H4 4 0.0459 0.7050 0.4646 1.0
H H5 4 0.0464 0.6037 0.6860 1.0
H H6 4 0.0527 0.2073 0.5072 1.0
H H7 4 0.0680 0.0751 0.7238 1.0
H H8 4 0.0790 0.6071 0.5054 1.0
H H9 4 0.1108 0.6884 0.5916 1.0
H H10 4 0.1155 0.0096 0.0912 1.0
H H11 4 0.1194 0.0506 0.2611 1.0
H H12 4 0.1385 0.5639 0.3010 1.0
H H13 4 0.1565 0.2460 0.0026 1.0
H H14 4 0.1626 0.1236 0.1724 1.0
H H15 4 0.1642 0.6918 0.1774 1.0
H H16 4 0.1685 0.5787 0.9310 1.0
H H17 4 0.1844 0.5107 0.9735 1.0
H H18 4 0.1967 0.0559 0.3460 1.0
H H19 4 0.2120 0.5910 0.3860 1.0
H H20 4 0.2183 0.6483 0.5719 1.0
H H21 4 0.2330 0.2399 0.0310 1.0
H H22 4 0.2510 0.1615 0.6199 1.0
H H23 4 0.2529 0.1107 0.2561 1.0
H H24 4 0.2538 0.6832 0.2613 1.0
H H25 4 0.2879 0.7033 0.5810 1.0
H H26 4 0.2949 0.2012 0.9644 1.0
H H27 4 0.3117 0.6652 0.6732 1.0
H H28 4 0.3301 0.0016 0.8324 1.0
H H29 4 0.3338 0.2235 0.8314 1.0
H H30 4 0.3422 0.1486 0.7024 1.0
H H31 4 0.3572 0.6993 0.0227 1.0
H H32 4 0.4028 0.6616 0.7566 1.0
H H33 4 0.4148 0.2456 0.9693 1.0
H H34 4 0.4153 0.2467 0.0877 1.0
H H35 4 0.4273 0.2288 0.7782 1.0
H H36 4 0.4759 0.7303 0.6397 1.0
H H37 4 0.4781 0.7273 0.0288 1.0
H H38 4 0.4884 0.7419 0.8308 1.0
C C39 4 0.0060 0.0625 0.8277 1.0
C C40 4 0.0143 0.0481 0.7107 1.0
C C41 4 0.0152 0.5134 0.7579 1.0
C C42 4 0.0356 0.0151 0.7970 1.0
C C43 4 0.0365 0.5423 0.8400 1.0
C C44 4 0.0542 0.0488 0.8786 1.0
C C45 4 0.0924 0.0830 0.6111 1.0
C C46 4 0.0964 0.0262 0.2805 1.0
C C47 4 0.1150 0.5379 0.3200 1.0
C C48 4 0.1427 0.0289 0.3318 1.0
C C49 4 0.1527 0.0907 0.6654 1.0
C C50 4 0.1592 0.5519 0.3714 1.0
C C51 4 0.1808 0.2369 0.1902 1.0
C C52 4 0.1816 0.5742 0.1931 1.0
C C53 4 0.2351 0.2286 0.2406 1.0
C C54 4 0.2357 0.5694 0.2437 1.0
C C55 4 0.2632 0.1045 0.7684 1.0
C C56 4 0.3044 0.1791 0.6299 1.0
C C57 4 0.3323 0.1034 0.9774 1.0
C C58 4 0.3591 0.1714 0.6798 1.0
C C59 4 0.3652 0.6784 0.6832 1.0
C C60 4 0.3685 0.6891 0.5113 1.0
C C61 4 0.4001 0.2323 0.6112 1.0
C C62 4 0.4044 0.1312 0.9801 1.0
C C63 4 0.4198 0.6762 0.7337 1.0
C C64 4 0.4388 0.1972 0.6966 1.0
C C65 4 0.4416 0.6732 0.5151 1.0
C C66 4 0.4586 0.2263 0.6603 1.0
C C67 4 0.4608 0.7163 0.6635 1.0
C C68 4 0.4612 0.5105 0.4989 1.0
C C69 4 0.4804 0.2158 0.7870 1.0
C C70 4 0.4996 0.6960 0.7497 1.0
N N71 4 0.1144 0.5051 0.8620 1.0
N N72 4 0.1296 0.5120 0.4009 1.0
N N73 4 0.3130 0.5551 0.4923 1.0
N N74 4 0.3167 0.1123 0.8186 1.0
N N75 4 0.3234 0.2102 0.5951 1.0
N N76 4 0.3837 0.6978 0.6479 1.0
Cl Cl77 4 0.3788 0.6123 0.8813 0.58
Cl Cl78 4 0.3839 0.6091 0.8818 0.42
O O79 4 0.0647 0.5767 0.0916 1.0
O O80 4 0.0701 0.2380 0.5875 1.0
O O81 4 0.0710 0.1244 0.4956 1.0
O O82 4 0.0771 0.6169 0.4787 1.0
O O83 4 0.1333 0.5944 0.5864 1.0
O O84 4 0.1903 0.6068 0.9606 1.0
O O85 4 0.1966 0.2036 0.0039 1.0
O O86 4 0.2412 0.6961 0.5586 1.0
O O87 4 0.3266 0.7434 0.3762 0.58
O O88 4 0.3354 0.5790 0.8335 0.42
O O89 4 0.3368 0.6100 0.9056 0.42
O O90 4 0.3517 0.0559 0.3934 0.58
O O91 4 0.3724 0.5770 0.8334 0.58
O O92 4 0.4189 0.7006 0.3894 0.42
O O93 4 0.4374 0.0120 0.4046 0.42
O O94 4 0.4575 0.6400 0.9151 0.58
]
|
[0.601,0.194,0.174,0.956,0.127,0.295,0.397,0.22,0.113,0.45,0.37,0.18,0.985,0.327,0.412,0.76,0.197,0.472,0.518,0.319,1.0,0.37,0.314,0.206,0.202,0.167,0.165,0.153,0.144,0.141,0.138,0.135,0.128,0.127,0.124,0.121,0.11,0.108,0.108,0.106]
|
COD
|
2206401
|
C2H3HgO2
|
data_[Hg4H12C8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1330]
_cell_length_b [5.8660]
_cell_length_c [12.2020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HgH3(CO)2]
_chemical_formula_sum '[Hg4 H12 C8 O8]'
_cell_volume [362.0661]
_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
[
Hg Hg0 4 0.1143 0.5000 0.0999 1.0
H H1 8 0.0764 0.4534 0.6348 0.5
H H2 8 0.1809 0.1070 0.4268 0.5
H H3 8 0.2456 0.3464 0.5919 0.5
C C4 4 0.0630 0.0000 0.2661 1.0
C C5 4 0.2460 0.0000 0.3761 1.0
O O6 4 0.1553 0.0000 0.1768 1.0
O O7 4 0.1770 0.0000 0.7314 1.0
]
|
[0.566,0.617,0.89,0.978,0.933,0.853,0.734,0.556,0.33,0.696,0.87,0.502,0.845,0.946,0.882,0.635,0.981,0.971,0.761,0.971,1.0,0.846,0.733,0.731,0.688,0.658,0.658,0.655,0.62,0.606,0.572,0.565,0.542,0.542,0.52,0.499,0.498,0.45,0.446,0.441]
|
COD
|
2217276
|
C25H28N4O4
|
data_[H112C100N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.7743]
_cell_length_b [4.7309]
_cell_length_c [28.4780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H28C25(NO)4]
_chemical_formula_sum '[H112 C100 N16 O16]'
_cell_volume [2360.5054]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0210 0.4350 0.9559 1.0
H H1 8 0.0231 0.2234 0.3336 1.0
H H2 8 0.0280 0.2510 0.5231 1.0
H H3 8 0.0305 0.3896 0.7734 1.0
H H4 8 0.0513 0.0852 0.6321 1.0
H H5 8 0.0580 0.0600 0.4581 1.0
H H6 8 0.1098 0.3633 0.8759 1.0
H H7 8 0.1140 0.2810 0.4552 1.0
H H8 8 0.1189 0.4113 0.6186 1.0
H H9 8 0.1422 0.2533 0.0565 1.0
H H10 8 0.1449 0.3276 0.2770 1.0
H H11 8 0.1830 0.0579 0.8406 1.0
H H12 8 0.2192 0.0141 0.2435 1.0
H H13 8 0.2212 0.0490 0.5251 1.0
C C14 8 0.0256 0.1805 0.1822 1.0
C C15 8 0.0517 0.3053 0.2259 1.0
C C16 8 0.0701 0.0056 0.6616 1.0
C C17 8 0.1253 0.2423 0.2481 1.0
C C18 8 0.1432 0.0749 0.6848 1.0
C C19 8 0.1608 0.3398 0.8896 1.0
C C20 8 0.1701 0.0543 0.2278 1.0
C C21 8 0.1703 0.5807 0.1322 1.0
C C22 8 0.1928 0.2335 0.0711 1.0
C C23 8 0.2041 0.1544 0.8682 1.0
C C24 8 0.2203 0.3856 0.1116 1.0
C C25 8 0.2409 0.0516 0.0525 1.0
C C26 4 0.0000 0.4902 0.2500 1.0
N N27 8 0.1869 0.4874 0.9287 1.0
N N28 8 0.1937 0.2639 0.6670 1.0
O O29 8 0.0060 0.2704 0.5494 1.0
O O30 8 0.0763 0.2253 0.4684 1.0
]
|
[0.455,0.338,0.748,0.738,0.317,0.354,0.72,0.724,0.668,0.441,0.499,0.216,0.285,0.23,0.942,0.703,0.765,0.656,0.564,0.586,1.0,0.543,0.514,0.494,0.329,0.259,0.248,0.188,0.162,0.159,0.115,0.109,0.1,0.099,0.082,0.068,0.067,0.064,0.063,0.062]
|
COD
|
2022708
|
Ga18MgMn4
|
data_[Mg1Mn4Ga18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.3116]
_cell_length_b [6.3116]
_cell_length_c [9.9440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg(Mn2Ga9)2]
_chemical_formula_sum '[Mg1 Mn4 Ga18]'
_cell_volume [396.1321]
_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
[
Mg Mg0 1 0.0000 0.0000 0.0000 1.0
Mn Mn1 2 0.0000 0.0000 0.3433 1.0
Mn Mn2 2 0.5000 0.5000 0.1526 1.0
Ga Ga3 8 0.2387 0.2387 0.2361 1.0
Ga Ga4 4 0.0000 0.3110 0.5000 1.0
Ga Ga5 4 0.1870 0.5000 0.0000 1.0
Ga Ga6 2 0.5000 0.5000 0.3872 1.0
]
|
[0.494,0.649,0.401,0.851,0.516,0.693,0.373,0.864,0.716,0.488,0.704,0.449,0.786,0.467,0.504,0.97,0.462,0.982,0.98,0.908,1.0,0.933,0.826,0.678,0.518,0.457,0.444,0.377,0.35,0.328,0.324,0.306,0.276,0.276,0.267,0.265,0.264,0.182,0.179,0.157]
|
COD
|
2228498
|
C15H11ClN2O2
|
data_[H44C60N8Cl4O8]
loop_
_atom_type_symbol
_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 [10.7755]
_cell_length_b [7.6580]
_cell_length_c [17.6316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C15N2ClO2]
_chemical_formula_sum '[H44 C60 N8 Cl4 O8]'
_cell_volume [1341.0776]
_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 0.0103 0.0682 0.7824 1.0
H H1 4 0.0334 0.0894 0.2790 1.0
H H2 4 0.1135 0.1529 0.0207 1.0
H H3 4 0.1330 0.0263 0.0943 1.0
H H4 4 0.1399 0.6580 0.9359 1.0
H H5 4 0.2427 0.1262 0.8852 1.0
H H6 4 0.3122 0.6651 0.1352 1.0
H H7 4 0.3479 0.1105 0.4372 1.0
H H8 4 0.3502 0.5038 0.7155 1.0
H H9 4 0.3669 0.5288 0.2074 1.0
H H10 4 0.4490 0.6110 0.5430 1.0
C C11 4 0.0415 0.5392 0.2665 1.0
C C12 4 0.0829 0.6612 0.3361 1.0
C C13 4 0.1144 0.7404 0.8925 1.0
C C14 4 0.1758 0.6152 0.1884 1.0
C C15 4 0.1780 0.1117 0.0732 1.0
C C16 4 0.2269 0.1576 0.7680 1.0
C C17 4 0.2382 0.0817 0.5994 1.0
C C18 4 0.2597 0.2284 0.2164 1.0
C C19 4 0.2625 0.2030 0.8506 1.0
C C20 4 0.2878 0.5655 0.1605 1.0
C C21 4 0.2904 0.0269 0.0603 1.0
C C22 4 0.3264 0.1402 0.3824 1.0
C C23 4 0.3265 0.0720 0.2489 1.0
C C24 4 0.3573 0.0298 0.3303 1.0
C C25 4 0.3803 0.5466 0.5513 1.0
N N26 4 0.1509 0.0024 0.7385 1.0
N N27 4 0.2212 0.2396 0.6310 1.0
Cl Cl28 4 0.4379 0.6680 0.8677 1.0
O O29 4 0.1105 0.7487 0.1651 1.0
O O30 4 0.2098 0.0626 0.5258 1.0
]
|
[0.454,0.343,0.41,0.343,0.41,0.837,0.825,0.32,0.451,0.402,0.543,0.501,0.332,0.279,0.321,0.947,0.917,0.573,0.365,0.454,1.0,0.475,0.471,0.376,0.333,0.293,0.238,0.226,0.223,0.219,0.191,0.19,0.189,0.174,0.167,0.162,0.161,0.153,0.151,0.14]
|
COD
|
2221320
|
C17H16N2O3S
|
data_[H32C34S2N4O6]
loop_
_atom_type_symbol
_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 [6.0178]
_cell_length_b [10.9410]
_cell_length_c [12.1640]
_cell_angle_alpha [85.4790]
_cell_angle_beta [83.6930]
_cell_angle_gamma [76.4860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C17SN2O3]
_chemical_formula_sum '[H32 C34 S2 N4 O6]'
_cell_volume [772.8279]
_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 0.0253 0.0516 0.0905 1.0
H H1 2 0.0964 0.4404 0.8489 1.0
H H2 2 0.1246 0.2435 0.3655 1.0
H H3 2 0.1394 0.2394 0.0343 1.0
H H4 2 0.1827 0.8316 0.9195 1.0
H H5 2 0.1880 0.3637 0.5843 1.0
H H6 2 0.1915 0.6787 0.0886 1.0
H H7 2 0.1959 0.0472 0.7784 1.0
H H8 2 0.2566 0.9876 0.4593 1.0
H H9 2 0.2668 0.9221 0.5786 1.0
H H10 2 0.3230 0.0133 0.8863 1.0
H H11 2 0.3963 0.3686 0.0103 1.0
H H12 2 0.3978 0.8877 0.2945 1.0
H H13 2 0.4023 0.9297 0.7840 1.0
H H14 2 0.4111 0.8161 0.1194 1.0
H H15 2 0.4484 0.8668 0.4822 1.0
C C16 2 0.0271 0.7137 0.3503 1.0
C C17 2 0.0358 0.6701 0.2444 1.0
C C18 2 0.1057 0.4133 0.7777 1.0
C C19 2 0.1092 0.8985 0.8694 1.0
C C20 2 0.1098 0.2280 0.2018 1.0
C C21 2 0.1657 0.7957 0.3686 1.0
C C22 2 0.1811 0.2670 0.2947 1.0
C C23 2 0.1832 0.7085 0.1588 1.0
C C24 2 0.1905 0.2659 0.0958 1.0
C C25 2 0.2723 0.9794 0.8256 1.0
C C26 2 0.2911 0.9082 0.5008 1.0
C C27 2 0.3068 0.8329 0.2824 1.0
C C28 2 0.3155 0.7898 0.1772 1.0
C C29 2 0.3392 0.3421 0.2793 1.0
C C30 2 0.3456 0.3422 0.0812 1.0
C C31 2 0.3846 0.5261 0.7315 1.0
C C32 2 0.4252 0.3792 0.1728 1.0
S S33 2 0.4608 0.4065 0.3767 1.0
N N34 2 0.2445 0.4514 0.7015 1.0
N N35 2 0.4178 0.5458 0.8312 1.0
O O36 2 0.0448 0.8470 0.7776 1.0
O O37 2 0.1102 0.3192 0.5635 1.0
O O38 2 0.1451 0.8314 0.4746 1.0
]
|
[0.289,0.279,0.293,0.577,0.163,0.192,0.274,0.319,0.173,0.46,0.456,0.092,0.37,0.26,0.468,0.505,0.511,0.448,0.519,0.517,1.0,0.582,0.373,0.227,0.206,0.172,0.158,0.137,0.085,0.084,0.073,0.072,0.072,0.071,0.065,0.063,0.063,0.062,0.062,0.06]
|
COD
|
2211616
|
C25H23CuN5O7
|
data_[Cu4H92C100N20O28]
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 [Pbcm]
_cell_length_a [7.2370]
_cell_length_b [23.8770]
_cell_length_c [13.8480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CuH23C25N5O7]
_chemical_formula_sum '[Cu4 H92 C100 N20 O28]'
_cell_volume [2392.9046]
_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 0.1583 0.0765 0.7500 1.0
H H1 8 0.0058 0.2043 0.1751 0.5
H H2 8 0.0143 0.1119 0.1128 0.5
H H3 8 0.0856 0.6966 0.2232 0.5
H H4 8 0.1065 0.1315 0.1146 0.5
H H5 8 0.1191 0.2175 0.2311 0.5
H H6 8 0.1357 0.0673 0.1664 0.5
H H7 8 0.1627 0.6816 0.5837 1.0
H H8 8 0.1838 0.0493 0.5286 1.0
H H9 8 0.2281 0.1209 0.1223 0.5
H H10 8 0.2706 0.5261 0.5640 1.0
H H11 8 0.3810 0.6061 0.0086 1.0
H H12 8 0.3900 0.6262 0.7290 0.5
H H13 8 0.4830 0.1210 0.6970 0.5
H H14 8 0.4838 0.2476 0.6684 1.0
H H15 4 0.1700 0.5059 0.7500 1.0
H H16 4 0.2390 0.5599 0.7500 1.0
H H17 4 0.3178 0.2500 0.0000 1.0
H H18 4 0.3205 0.7500 0.0000 1.0
C C19 8 0.0273 0.1935 0.2409 0.5
C C20 8 0.0947 0.2086 0.5502 1.0
C C21 8 0.0977 0.7090 0.5501 1.0
C C22 8 0.1198 0.1065 0.1538 0.5
C C23 8 0.1257 0.1112 0.1710 0.5
C C24 8 0.1976 0.1640 0.6059 1.0
C C25 8 0.2269 0.0172 0.5592 1.0
C C26 8 0.2792 0.5282 0.0029 1.0
C C27 8 0.2971 0.5307 0.1983 1.0
C C28 8 0.3434 0.5757 0.0458 1.0
C C29 8 0.3516 0.5780 0.1467 1.0
C C30 8 0.4055 0.6278 0.1998 1.0
C C31 8 0.4878 0.7193 0.2006 1.0
C C32 4 0.1893 0.2500 0.0000 1.0
C C33 4 0.1920 0.7500 0.0000 1.0
N N34 8 0.0919 0.1359 0.2437 0.5
N N35 8 0.2360 0.0166 0.6551 1.0
N N36 8 0.4488 0.6741 0.1488 1.0
O O37 8 0.0938 0.1295 0.6502 1.0
O O38 8 0.1821 0.0618 0.1648 0.5
O O39 8 0.3681 0.1635 0.6053 1.0
O O40 8 0.4623 0.6037 0.7420 0.5
O O41 4 0.1417 0.5403 0.7500 1.0
]
|
[0.312,0.349,0.309,0.282,0.159,0.466,0.298,0.764,0.414,0.324,0.708,0.511,0.399,0.251,0.214,0.602,0.484,0.164,0.82,0.422,1.0,0.848,0.64,0.432,0.409,0.407,0.391,0.298,0.256,0.218,0.201,0.185,0.184,0.177,0.17,0.169,0.154,0.15,0.146,0.143]
|
COD
|
2226762
|
C17H15IO2S
|
data_[H60C68S4I4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1034]
_cell_length_b [13.1942]
_cell_length_c [15.3226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C17SIO2]
_chemical_formula_sum '[H60 C68 S4 I4 O8]'
_cell_volume [1597.0931]
_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 0.0260 0.2069 0.1296 1.0
H H1 4 0.0493 0.0504 0.2844 1.0
H H2 4 0.1012 0.0881 0.9120 1.0
H H3 4 0.1484 0.5278 0.7674 1.0
H H4 4 0.1721 0.5270 0.9705 1.0
H H5 4 0.1761 0.6419 0.9465 1.0
H H6 4 0.1973 0.0873 0.2849 1.0
H H7 4 0.2265 0.2275 0.4231 1.0
H H8 4 0.2336 0.6525 0.2969 1.0
H H9 4 0.2977 0.0680 0.1045 1.0
H H10 4 0.3738 0.1683 0.6041 1.0
H H11 4 0.3809 0.5923 0.4775 1.0
H H12 4 0.4436 0.5673 0.0417 1.0
H H13 4 0.4453 0.5446 0.1428 1.0
H H14 4 0.4489 0.6569 0.1109 1.0
C C15 4 0.0191 0.5569 0.3722 1.0
C C16 4 0.0372 0.6523 0.4167 1.0
C C17 4 0.1053 0.0402 0.2525 1.0
C C18 4 0.1159 0.0246 0.9432 1.0
C C19 4 0.1524 0.6648 0.5324 1.0
C C20 4 0.2016 0.7470 0.6096 1.0
C C21 4 0.2152 0.5929 0.0052 1.0
C C22 4 0.2327 0.0139 0.0580 1.0
C C23 4 0.2468 0.5819 0.5993 1.0
C C24 4 0.3178 0.7093 0.7146 1.0
C C25 4 0.3351 0.2489 0.9792 1.0
C C26 4 0.3416 0.6770 0.3531 1.0
C C27 4 0.4055 0.5902 0.0821 1.0
C C28 4 0.4098 0.1783 0.9551 1.0
C C29 4 0.4132 0.7493 0.3276 1.0
C C30 4 0.4237 0.2157 0.5878 1.0
C C31 4 0.4293 0.6409 0.4612 1.0
S S32 4 0.1309 0.6257 0.0756 1.0
I I33 4 0.2819 0.1293 0.7902 1.0
O O34 4 0.0569 0.1273 0.5103 1.0
O O35 4 0.3491 0.6084 0.7105 1.0
]
|
[0.309,0.331,0.195,0.27,0.395,0.281,0.279,0.424,0.39,0.39,0.338,0.215,0.245,0.261,0.396,0.581,0.246,0.535,0.609,0.688,1.0,0.776,0.709,0.683,0.669,0.584,0.56,0.479,0.476,0.474,0.472,0.457,0.454,0.447,0.445,0.436,0.404,0.385,0.378,0.378]
|
COD
|
2229184
|
C14H13BrN2S
|
data_[H52C56S4Br4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3289]
_cell_length_b [24.0195]
_cell_length_c [10.9544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C14SBrN2]
_chemical_formula_sum '[H52 C56 S4 Br4 N8]'
_cell_volume [1380.3515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0090 0.7357 0.5170 1.0
H H1 4 0.0250 0.6462 0.4780 1.0
H H2 4 0.0530 0.0359 0.8310 1.0
H H3 4 0.0800 0.0650 0.4400 1.0
H H4 4 0.0910 0.5539 0.4300 1.0
H H5 4 0.1590 0.1602 0.4080 1.0
H H6 4 0.2190 0.5381 0.9370 1.0
H H7 4 0.2640 0.0374 0.9460 1.0
H H8 4 0.2640 0.0776 0.8410 1.0
H H9 4 0.3890 0.0996 0.2760 1.0
H H10 4 0.4330 0.6054 0.8370 1.0
H H11 4 0.4380 0.7198 0.8190 1.0
H H12 4 0.4640 0.1907 0.2330 1.0
C C13 4 0.0090 0.5930 0.0233 1.0
C C14 4 0.0437 0.1481 0.4576 1.0
C C15 4 0.0891 0.6867 0.9839 1.0
C C16 4 0.1470 0.6365 0.4254 1.0
C C17 4 0.1851 0.5769 0.9496 1.0
C C18 4 0.1861 0.5816 0.3987 1.0
C C19 4 0.2266 0.0438 0.8602 1.0
C C20 4 0.2390 0.7368 0.4076 1.0
C C21 4 0.2619 0.6709 0.9094 1.0
C C22 4 0.2802 0.6786 0.3787 1.0
C C23 4 0.3153 0.6152 0.8916 1.0
C C24 4 0.3608 0.5671 0.3238 1.0
C C25 4 0.4551 0.6639 0.3040 1.0
C C26 4 0.4942 0.6093 0.2780 1.0
S S27 4 0.4262 0.0013 0.7828 1.0
Br Br28 4 0.2722 0.2047 0.8361 1.0
N N29 4 0.0814 0.7442 0.9802 1.0
N N30 4 0.3515 0.7194 0.8649 1.0
]
|
[0.415,0.153,0.566,0.473,0.198,0.73,0.482,0.205,0.269,0.183,0.238,0.252,0.647,0.769,0.29,0.405,0.394,0.188,0.83,0.38,1.0,0.768,0.74,0.675,0.655,0.595,0.56,0.504,0.501,0.464,0.456,0.454,0.439,0.439,0.433,0.395,0.39,0.382,0.37,0.37]
|
COD
|
2234135
|
C18H17N5O7
|
data_[H68C72N20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8242]
_cell_length_b [7.0696]
_cell_length_c [22.8643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C18N5O7]
_chemical_formula_sum '[H68 C72 N20 O28]'
_cell_volume [1916.8704]
_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 0.0041 0.0739 0.0795 1.0
H H1 4 0.0045 0.0371 0.7945 1.0
H H2 4 0.0098 0.2072 0.5911 1.0
H H3 4 0.0123 0.0484 0.2718 1.0
H H4 4 0.0438 0.1655 0.4597 1.0
H H5 4 0.0604 0.7117 0.4762 1.0
H H6 4 0.0657 0.1490 0.2287 1.0
H H7 4 0.2029 0.0847 0.1200 1.0
H H8 4 0.2098 0.1546 0.4434 1.0
H H9 4 0.2482 0.7133 0.4375 0.62
H H10 4 0.2693 0.6049 0.4285 0.38
H H11 4 0.3001 0.6853 0.9504 0.38
H H12 4 0.3443 0.5875 0.4315 0.62
H H13 4 0.3465 0.2047 0.7547 1.0
H H14 4 0.3666 0.0933 0.1087 1.0
H H15 4 0.3686 0.7011 0.9532 0.62
H H16 4 0.3734 0.2283 0.0189 1.0
H H17 4 0.3887 0.6502 0.0896 1.0
H H18 4 0.3917 0.6801 0.4433 0.38
H H19 4 0.4622 0.1805 0.6994 1.0
C C20 4 0.0063 0.1953 0.0612 1.0
C C21 4 0.0470 0.0289 0.2417 1.0
C C22 4 0.1071 0.2067 0.0446 1.0
C C23 4 0.1095 0.2143 0.4901 1.0
C C24 4 0.1797 0.6346 0.8330 1.0
C C25 4 0.2086 0.2074 0.4804 1.0
C C26 4 0.2161 0.6176 0.7359 1.0
C C27 4 0.3016 0.1430 0.0781 1.0
C C28 4 0.3058 0.2221 0.0250 1.0
C C29 4 0.3131 0.7128 0.4263 1.0
C C30 4 0.3179 0.7146 0.7654 1.0
C C31 4 0.3512 0.6946 0.1669 1.0
C C32 4 0.3545 0.7314 0.3298 1.0
C C33 4 0.3903 0.7485 0.7303 1.0
C C34 4 0.4186 0.6838 0.1321 1.0
C C35 4 0.4234 0.2277 0.7747 1.0
C C36 4 0.4694 0.2241 0.3378 1.0
C C37 4 0.4934 0.2141 0.7419 1.0
N N38 4 0.1494 0.5831 0.7709 1.0
N N39 4 0.2037 0.1367 0.0862 1.0
N N40 4 0.2353 0.6283 0.1336 1.0
N N41 4 0.2801 0.7284 0.8603 1.0
N N42 4 0.3975 0.2186 0.3745 1.0
O O43 4 0.1202 0.5981 0.8623 1.0
O O44 4 0.1800 0.5565 0.6804 1.0
O O45 4 0.1879 0.6737 0.0780 1.0
O O46 4 0.1940 0.5248 0.1616 1.0
O O47 4 0.2979 0.2451 0.8476 1.0
O O48 4 0.4405 0.1776 0.4301 1.0
O O49 4 0.4440 0.6518 0.3609 1.0
]
|
[0.156,0.269,0.222,0.229,0.221,0.475,0.301,0.197,0.21,0.338,0.295,0.488,0.46,0.759,0.921,0.297,0.914,0.418,0.471,0.28,1.0,0.642,0.628,0.561,0.411,0.302,0.258,0.257,0.235,0.212,0.21,0.202,0.186,0.159,0.15,0.15,0.125,0.119,0.119,0.118]
|
COD
|
2205373
|
C8H26N8NiO8S2
|
data_[Ni2H52C16S4N16O16]
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 [9.4640]
_cell_length_b [12.3580]
_cell_length_c [9.7750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH26C8S2(NO)8]
_chemical_formula_sum '[Ni2 H52 C16 S4 N16 O16]'
_cell_volume [1011.5997]
_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 0.0975 0.5861 0.6625 1.0
H H2 4 0.1292 0.0022 0.3735 1.0
H H3 4 0.1510 0.6543 0.4910 1.0
H H4 4 0.1528 0.7051 0.2653 1.0
H H5 4 0.1786 0.5805 0.2381 1.0
H H6 4 0.1880 0.0979 0.3019 1.0
H H7 4 0.2460 0.1260 0.8980 1.0
H H8 4 0.2800 0.1182 0.7767 1.0
H H9 4 0.2983 0.6705 0.2343 1.0
H H10 4 0.3146 0.0140 0.4205 1.0
H H11 4 0.3370 0.7035 0.9923 1.0
H H12 4 0.4788 0.7325 0.6305 1.0
H H13 4 0.4889 0.7425 0.9746 1.0
C C14 4 0.2056 0.0224 0.3365 1.0
C C15 4 0.2326 0.6490 0.2830 1.0
C C16 4 0.2792 0.5483 0.6428 1.0
C C17 4 0.4170 0.7392 0.5179 1.0
S S18 4 0.4509 0.0248 0.2157 1.0
N N19 4 0.1217 0.2447 0.5466 1.0
N N20 4 0.1833 0.5472 0.7080 1.0
N N21 4 0.2305 0.6104 0.5153 1.0
N N22 4 0.3358 0.6350 0.4515 1.0
O O23 4 0.0193 0.2207 0.5880 1.0
O O24 4 0.0942 0.1782 0.9541 1.0
O O25 4 0.2487 0.1935 0.5940 1.0
O O26 4 0.3005 0.0904 0.8650 1.0
]
|
[0.485,0.624,0.755,0.401,0.538,0.507,0.464,0.554,0.741,0.877,0.279,0.48,0.513,0.42,0.417,0.527,0.401,0.731,0.404,0.672,1.0,0.619,0.47,0.445,0.4,0.392,0.382,0.362,0.336,0.308,0.303,0.295,0.292,0.288,0.284,0.284,0.278,0.273,0.264,0.258]
|
COD
|
2014788
|
C16H18CuN8O8S2
|
data_[Cu2H36C32S4N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6129]
_cell_length_b [8.9750]
_cell_length_c [12.9339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH18C16S2(NO)8]
_chemical_formula_sum '[Cu2 H36 C32 S4 N16 O16]'
_cell_volume [1109.9588]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0875 0.2129 0.9841 1.0
H H2 4 0.1315 0.1850 0.5926 1.0
H H3 4 0.1698 0.7034 0.5829 1.0
H H4 4 0.1790 0.1478 0.1066 1.0
H H5 4 0.2527 0.0329 0.3496 1.0
H H6 4 0.3102 0.5761 0.0258 1.0
H H7 4 0.3326 0.2275 0.8485 1.0
H H8 4 0.4508 0.6101 0.2833 1.0
H H9 4 0.4647 0.7440 0.2211 1.0
C C10 4 0.0240 0.6723 0.4260 1.0
C C11 4 0.1049 0.2159 0.0634 1.0
C C12 4 0.1536 0.6692 0.5103 1.0
C C13 4 0.2692 0.6135 0.4909 1.0
C C14 4 0.3053 0.0837 0.4175 1.0
C C15 4 0.3398 0.0209 0.5236 1.0
C C16 4 0.3531 0.2255 0.4181 1.0
C C17 4 0.4531 0.2292 0.6159 1.0
S S18 4 0.1228 0.6355 0.2784 1.0
N N19 4 0.2553 0.5758 0.3868 1.0
N N20 4 0.4119 0.0891 0.6222 1.0
N N21 4 0.4289 0.2013 0.0164 1.0
N N22 4 0.4794 0.6999 0.2843 1.0
O O23 4 0.0038 0.1288 0.1835 1.0
O O24 4 0.0837 0.5349 0.1851 1.0
O O25 4 0.1379 0.7119 0.7569 1.0
O O26 4 0.3883 0.5927 0.5751 1.0
]
|
[0.572,0.138,0.368,0.468,0.341,0.406,0.155,0.248,0.278,0.673,0.382,0.821,0.466,0.607,0.41,0.272,0.402,0.229,0.454,0.863,1.0,0.988,0.409,0.392,0.391,0.377,0.143,0.124,0.113,0.102,0.098,0.088,0.082,0.081,0.079,0.074,0.074,0.074,0.072,0.072]
|
COD
|
2018025
|
C33H34ClCuN7NiO8
|
data_[Cu2Ni2H68C66N14Cl2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [11.4692]
_cell_length_b [11.8976]
_cell_length_c [15.1818]
_cell_angle_alpha [92.2610]
_cell_angle_beta [109.0430]
_cell_angle_gamma [112.9110]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuNiH34C33N7ClO8]
_chemical_formula_sum '[Cu2 Ni2 H68 C66 N14 Cl2 O16]'
_cell_volume [1770.5118]
_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 0.4506 0.0514 0.8182 1.0
Ni Ni1 2 0.2466 0.5739 0.3064 1.0
H H2 2 0.0325 0.9984 0.1425 1.0
H H3 2 0.0712 0.5975 0.4199 1.0
H H4 2 0.0757 0.9793 0.7467 1.0
H H5 2 0.0803 0.7091 0.0723 1.0
H H6 2 0.1091 0.7866 0.7217 1.0
H H7 2 0.1347 0.8796 0.8719 1.0
H H8 2 0.1368 0.1607 0.0778 1.0
H H9 2 0.1396 0.8756 0.2074 1.0
H H10 2 0.1495 0.1816 0.7691 1.0
H H11 2 0.1518 0.4294 0.6132 1.0
H H12 2 0.1542 0.3611 0.9782 1.0
H H13 2 0.1562 0.0100 0.6785 1.0
H H14 2 0.1751 0.6660 0.9710 1.0
H H15 2 0.1832 0.2922 0.2597 1.0
H H16 2 0.1998 0.1369 0.3405 1.0
H H17 2 0.2175 0.8493 0.6762 1.0
H H18 2 0.2453 0.5873 0.8764 1.0
H H19 2 0.2531 0.0108 0.9241 1.0
H H20 2 0.2558 0.7926 0.7670 1.0
H H21 2 0.2653 0.1699 0.8528 1.0
H H22 2 0.2848 0.8944 0.9190 1.0
H H23 2 0.2852 0.2325 0.6783 1.0
H H24 2 0.2874 0.4745 0.1308 1.0
H H25 2 0.2979 0.1827 0.5051 1.0
H H26 2 0.3091 0.5236 0.7643 1.0
H H27 2 0.3502 0.2055 0.0770 1.0
H H28 2 0.3509 0.8255 0.4422 1.0
H H29 2 0.3686 0.3228 0.7775 1.0
H H30 2 0.3782 0.3833 0.5829 1.0
H H31 2 0.4507 0.5764 0.6474 1.0
H H32 2 0.4543 0.9055 0.6009 1.0
H H33 2 0.4700 0.7560 0.0170 1.0
H H34 2 0.4740 0.8540 0.9750 1.0
H H35 2 0.4954 0.2185 0.2942 1.0
C C36 2 0.0029 0.4325 0.1388 1.0
C C37 2 0.0067 0.5598 0.3591 1.0
C C38 2 0.0246 0.6632 0.0113 1.0
C C39 2 0.0472 0.5309 0.7927 1.0
C C40 2 0.0810 0.6372 0.9515 1.0
C C41 2 0.1143 0.3782 0.0183 1.0
C C42 2 0.1180 0.0141 0.1415 1.0
C C43 2 0.1271 0.4559 0.6599 1.0
C C44 2 0.1660 0.0200 0.7446 1.0
C C45 2 0.1806 0.1113 0.1029 1.0
C C46 2 0.1808 0.9393 0.1790 1.0
C C47 2 0.1815 0.5491 0.8154 1.0
C C48 2 0.1933 0.4464 0.1097 1.0
C C49 2 0.2041 0.8357 0.7348 1.0
C C50 2 0.2191 0.5115 0.7490 1.0
C C51 2 0.2219 0.3108 0.3256 1.0
C C52 2 0.2234 0.1562 0.7842 1.0
C C53 2 0.2287 0.9333 0.8855 1.0
C C54 2 0.2319 0.2170 0.3734 1.0
C C55 2 0.2903 0.2444 0.4710 1.0
C C56 2 0.3049 0.9596 0.1739 1.0
C C57 2 0.3075 0.1369 0.1008 1.0
C C58 2 0.3217 0.4529 0.4652 1.0
C C59 2 0.3290 0.2369 0.7456 1.0
C C60 2 0.3367 0.3629 0.5170 1.0
C C61 2 0.3499 0.7903 0.2397 1.0
C C62 2 0.3653 0.5832 0.5089 1.0
C C63 2 0.3706 0.7746 0.4841 1.0
C C64 2 0.3730 0.0605 0.1340 1.0
C C65 2 0.4299 0.6277 0.6063 1.0
C C66 2 0.4327 0.8231 0.5788 1.0
C C67 2 0.4579 0.7399 0.2587 1.0
C C68 2 0.4626 0.7498 0.6408 1.0
N N69 2 0.0459 0.5237 0.2946 1.0
N N70 2 0.1397 0.4731 0.1682 1.0
N N71 2 0.2499 0.9564 0.7954 1.0
N N72 2 0.2647 0.4264 0.3691 1.0
N N73 2 0.3371 0.6570 0.4491 1.0
N N74 2 0.3811 0.8913 0.2033 1.0
N N75 2 0.4357 0.1942 0.7609 1.0
Cl Cl76 2 0.0908 0.8999 0.4731 0.5
Cl Cl77 2 0.4907 0.4822 0.0044 0.5
O O78 2 0.0175 0.9659 0.4820 0.5
O O79 2 0.0413 0.7917 0.5007 0.5
O O80 2 0.0854 0.8854 0.3851 0.5
O O81 2 0.2209 0.9679 0.5332 0.5
O O82 2 0.2463 0.7333 0.2598 1.0
O O83 2 0.3552 0.4151 0.9459 0.5
O O84 2 0.4338 0.6400 0.2917 1.0
O O85 2 0.4342 0.5725 0.0201 0.5
O O86 2 0.4630 0.3965 0.9983 0.5
O O87 2 0.4630 0.8237 0.0227 1.0
O O88 2 0.4933 0.0777 0.1315 1.0
O O89 2 0.4974 0.4641 0.0969 0.5
]
|
[0.245,0.279,0.183,0.113,0.284,0.499,0.366,0.49,0.478,0.422,0.215,0.485,0.26,0.157,0.282,0.37,0.189,0.382,0.263,0.153,1.0,0.462,0.341,0.334,0.322,0.316,0.309,0.28,0.277,0.276,0.246,0.24,0.229,0.204,0.203,0.198,0.197,0.186,0.185,0.176]
|
COD
|
2218284
|
C13H13NO2S
|
data_[H26C26S2N2O4]
loop_
_atom_type_symbol
_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 [7.3760]
_cell_length_b [8.3950]
_cell_length_c [10.5360]
_cell_angle_alpha [106.1300]
_cell_angle_beta [98.1600]
_cell_angle_gamma [94.0800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C13SNO2]
_chemical_formula_sum '[H26 C26 S2 N2 O4]'
_cell_volume [616.1681]
_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 0.0191 0.9563 0.7062 1.0
H H1 2 0.0466 0.8226 0.5752 1.0
H H2 2 0.0892 0.7868 0.7140 1.0
H H3 2 0.0895 0.7652 0.9679 1.0
H H4 2 0.1597 0.8885 0.1114 1.0
H H5 2 0.2305 0.5304 0.8297 1.0
H H6 2 0.2913 0.3109 0.6214 1.0
H H7 2 0.2992 0.8329 0.0128 1.0
H H8 2 0.3062 0.0421 0.5218 1.0
H H9 2 0.3414 0.1530 0.0739 1.0
H H10 2 0.3874 0.7626 0.5506 1.0
H H11 2 0.4088 0.7361 0.6932 1.0
H H12 2 0.4558 0.1301 0.3349 1.0
C C13 2 0.0933 0.8715 0.6690 1.0
C C14 2 0.1897 0.7979 0.0421 1.0
C C15 2 0.2252 0.6712 0.2252 1.0
C C16 2 0.2520 0.5019 0.0139 1.0
C C17 2 0.2522 0.4546 0.8783 1.0
C C18 2 0.2848 0.3893 0.0871 1.0
C C19 2 0.2850 0.2930 0.8131 1.0
C C20 2 0.2897 0.9483 0.6869 1.0
C C21 2 0.2913 0.2351 0.6711 1.0
C C22 2 0.2972 0.0763 0.6123 1.0
C C23 2 0.3170 0.1816 0.8882 1.0
C C24 2 0.3184 0.2281 0.0248 1.0
C C25 2 0.4196 0.8171 0.6451 1.0
S S26 2 0.2718 0.4782 0.2552 1.0
N N27 2 0.2209 0.6580 0.0937 1.0
O O28 2 0.2000 0.7939 0.3119 1.0
O O29 2 0.3590 0.0252 0.8300 1.0
]
|
[0.273,0.302,0.313,0.306,0.589,0.189,0.574,0.192,0.133,0.548,0.405,0.243,0.5,0.413,0.596,0.559,0.498,0.442,0.205,0.098,1.0,0.747,0.421,0.303,0.269,0.236,0.229,0.152,0.15,0.105,0.102,0.072,0.072,0.07,0.067,0.067,0.067,0.064,0.063,0.061]
|
COD
|
1551194
|
BaH2O4Te
|
data_[Ba4Te4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7252]
_cell_length_b [7.5820]
_cell_length_c [8.6061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTe(HO2)2]
_chemical_formula_sum '[Ba4 Te4 H8 O16]'
_cell_volume [484.8432]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1177 0.1510 0.3320 1.0
Te Te1 4 0.2888 0.6871 0.5042 1.0
H H2 4 0.3190 0.0530 0.7100 1.0
H H3 4 0.4705 0.1080 0.6720 1.0
O O4 4 0.0749 0.6844 0.9522 1.0
O O5 4 0.2030 0.0024 0.8669 1.0
O O6 4 0.2807 0.5987 0.7033 1.0
O O7 4 0.3567 0.1040 0.6377 1.0
]
|
[0.355,0.347,0.574,0.331,0.574,0.547,0.835,0.449,0.616,0.656,0.473,0.59,0.899,0.766,0.641,0.419,0.609,0.609,0.577,0.304,1.0,0.842,0.719,0.718,0.68,0.58,0.543,0.509,0.461,0.441,0.435,0.43,0.417,0.416,0.411,0.372,0.367,0.35,0.329,0.328]
|
COD
|
2244133
|
C36H30Br2N6O3
|
data_[H120C144Br8N24O12]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [27.5390]
_cell_length_b [6.3430]
_cell_length_c [21.3540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H30C36Br2(N2O)3]
_chemical_formula_sum '[H120 C144 Br8 N24 O12]'
_cell_volume [3288.2849]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0168 0.1322 0.9408 1.0
H H1 8 0.0274 0.1950 0.7670 1.0
H H2 8 0.0298 0.4055 0.1735 1.0
H H3 8 0.0487 0.1295 0.1167 1.0
H H4 8 0.0542 0.4183 0.3236 1.0
H H5 8 0.1014 0.3050 0.6844 1.0
H H6 8 0.1023 0.1170 0.9417 1.0
H H7 8 0.1410 0.4040 0.4699 1.0
H H8 8 0.1533 0.4457 0.7983 1.0
H H9 8 0.1671 0.2618 0.1063 1.0
H H10 8 0.1843 0.4560 0.9797 1.0
H H11 8 0.2005 0.0776 0.8043 1.0
H H12 8 0.2211 0.1299 0.2210 1.0
H H13 8 0.2287 0.0711 0.8892 1.0
H H14 8 0.2366 0.2837 0.6432 1.0
C C15 8 0.0031 0.2984 0.1508 1.0
C C16 8 0.0142 0.1351 0.1167 1.0
C C17 8 0.0246 0.0200 0.9175 1.0
C C18 8 0.0468 0.3076 0.3479 1.0
C C19 8 0.0752 0.0119 0.9178 1.0
C C20 8 0.0855 0.1519 0.3826 1.0
C C21 8 0.1250 0.4223 0.6918 1.0
C C22 8 0.1289 0.4867 0.1357 1.0
C C23 8 0.1464 0.0040 0.3413 1.0
C C24 8 0.1562 0.4943 0.2594 1.0
C C25 8 0.1644 0.3207 0.1454 1.0
C C26 8 0.1763 0.3155 0.4170 1.0
C C27 8 0.1916 0.3247 0.2713 1.0
C C28 8 0.1961 0.2419 0.2135 1.0
C C29 8 0.2024 0.0023 0.3453 1.0
C C30 8 0.2196 0.3467 0.4031 1.0
C C31 8 0.2237 0.2256 0.3449 1.0
C C32 8 0.2414 0.0032 0.0582 1.0
Br Br33 8 0.0803 0.4246 0.5414 0.59
Br Br34 8 0.0838 0.3879 0.5450 0.41
N N35 8 0.1373 0.1582 0.3806 1.0
N N36 8 0.1678 0.4297 0.4640 1.0
N N37 8 0.2100 0.1333 0.0266 1.0
O O38 8 0.1109 0.1237 0.8072 1.0
O O39 4 0.0000 0.2783 0.7500 1.0
]
|
[0.87,0.378,0.537,0.589,0.908,0.46,0.905,0.578,0.873,0.982,0.387,0.492,0.162,0.794,0.574,0.445,0.733,0.635,0.656,0.654,1.0,0.99,0.832,0.765,0.734,0.584,0.547,0.545,0.536,0.508,0.502,0.491,0.455,0.416,0.415,0.39,0.377,0.369,0.367,0.367]
|
COD
|
2021386
|
C14H10ClNO
|
data_[H40C56N4Cl4O4]
loop_
_atom_type_symbol
_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 [11.1067]
_cell_length_b [13.3924]
_cell_length_c [8.0288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C14NClO]
_chemical_formula_sum '[H40 C56 N4 Cl4 O4]'
_cell_volume [1122.7941]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0093 0.1892 0.7957 1.0
H H1 4 0.0152 0.0729 0.7965 1.0
H H2 4 0.0296 0.6063 0.0230 1.0
H H3 4 0.1752 0.1152 0.4530 1.0
H H4 4 0.1910 0.1307 0.1601 1.0
H H5 4 0.2194 0.6127 0.2754 1.0
H H6 4 0.3012 0.0641 0.7880 1.0
H H7 4 0.3713 0.7270 0.5063 1.0
H H8 4 0.3740 0.0169 0.3083 1.0
H H9 4 0.4077 0.5432 0.1500 1.0
C C10 4 0.0040 0.6274 0.4735 1.0
C C11 4 0.0230 0.6299 0.6677 1.0
C C12 4 0.0249 0.6126 0.1399 1.0
C C13 4 0.0951 0.1180 0.3418 1.0
C C14 4 0.1063 0.1264 0.1741 1.0
C C15 4 0.1237 0.6214 0.4531 1.0
C C16 4 0.1372 0.6151 0.2878 1.0
C C17 4 0.1677 0.6255 0.7559 1.0
C C18 4 0.3535 0.6061 0.6519 1.0
C C19 4 0.3899 0.0740 0.8014 1.0
C C20 4 0.4157 0.6715 0.5734 1.0
C C21 4 0.4182 0.5264 0.7557 1.0
C C22 4 0.4533 0.0111 0.7210 1.0
C C23 4 0.4568 0.1532 0.9026 1.0
N N24 4 0.2204 0.6203 0.6221 1.0
Cl Cl25 4 0.3774 0.2338 0.0001 1.0
O O26 4 0.2288 0.6266 0.9137 1.0
]
|
[0.446,0.381,0.804,0.24,0.682,0.353,0.566,0.203,0.643,0.24,0.303,0.294,0.505,0.308,0.342,0.545,0.488,0.621,0.349,0.361,1.0,0.957,0.67,0.505,0.381,0.369,0.36,0.327,0.296,0.29,0.278,0.26,0.242,0.242,0.227,0.225,0.217,0.208,0.202,0.17]
|
COD
|
2204796
|
C28H44N12P4Pd2
|
data_[P4H44Pd2C28N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8420]
_cell_length_b [9.5190]
_cell_length_c [11.9960]
_cell_angle_alpha [99.0950]
_cell_angle_beta [103.4200]
_cell_angle_gamma [90.8500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H22Pd(C7N3)2]
_chemical_formula_sum '[P4 H44 Pd2 C28 N12]'
_cell_volume [968.3547]
_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 0.1319 0.2852 0.3402 1.0
P P1 2 0.4798 0.9325 0.2886 1.0
H H2 2 0.0084 0.7388 0.8515 1.0
H H3 2 0.0194 0.1841 0.4661 1.0
H H4 2 0.0266 0.6574 0.5330 1.0
H H5 2 0.0760 0.0739 0.9183 1.0
H H6 2 0.0904 0.8323 0.7839 1.0
H H7 2 0.1093 0.6674 0.7688 1.0
H H8 2 0.1105 0.5293 0.3529 1.0
H H9 2 0.1386 0.3088 0.5357 1.0
H H10 2 0.1968 0.4671 0.8802 1.0
H H11 2 0.2391 0.4805 0.2867 1.0
H H12 2 0.2570 0.1003 0.6768 1.0
H H13 2 0.2620 0.0986 0.0889 1.0
H H14 2 0.2758 0.4970 0.4226 1.0
H H15 2 0.2898 0.9729 0.5870 1.0
H H16 2 0.2914 0.9511 0.7141 1.0
Pd Pd17 2 0.3064 0.1099 0.3151 1.0
H H18 2 0.3404 0.8021 0.1168 1.0
H H19 2 0.3647 0.7422 0.3411 1.0
H H20 2 0.3763 0.4935 0.0533 1.0
H H21 2 0.4570 0.2792 0.6460 1.0
H H22 2 0.4576 0.9117 0.0921 1.0
H H23 2 0.4827 0.2292 0.8649 1.0
H H24 2 0.4862 0.8251 0.4489 1.0
C C25 2 0.0392 0.7415 0.7802 1.0
C C26 2 0.0571 0.2795 0.4671 1.0
C C27 2 0.0674 0.8600 0.2759 1.0
C C28 2 0.1155 0.2670 0.8774 1.0
C C29 2 0.1370 0.1583 0.9442 1.0
C C30 2 0.1970 0.4697 0.3520 1.0
C C31 2 0.2085 0.3923 0.9224 1.0
C C32 2 0.2472 0.1743 0.0478 1.0
C C33 2 0.3158 0.0171 0.6672 1.0
C C34 2 0.3161 0.4087 0.0263 1.0
C C35 2 0.3364 0.2995 0.0923 1.0
C C36 2 0.4447 0.8440 0.1410 1.0
C C37 2 0.4561 0.2565 0.2970 1.0
C C38 2 0.4669 0.7883 0.3674 1.0
N N39 2 0.0090 0.2573 0.7705 1.0
N N40 2 0.1411 0.9624 0.3275 1.0
N N41 2 0.3520 0.5830 0.6699 1.0
N N42 2 0.4193 0.6818 0.6233 1.0
N N43 2 0.4299 0.5816 0.7766 1.0
N N44 2 0.4488 0.3181 0.2009 1.0
]
|
[0.257,0.185,0.171,0.159,0.228,0.419,0.146,0.245,0.125,0.294,0.471,0.415,0.308,0.337,0.516,0.522,0.43,0.508,0.261,0.577,1.0,0.947,0.864,0.674,0.581,0.509,0.493,0.474,0.46,0.445,0.445,0.433,0.431,0.43,0.426,0.421,0.414,0.409,0.401,0.394]
|
COD
|
2203972
|
C24H16Fe2Mo2N4O8
|
data_[Fe2Mo2H16C24N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8730]
_cell_length_b [6.5670]
_cell_length_c [10.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [FeMoH8C12(NO2)2]
_chemical_formula_sum '[Fe2 Mo2 H16 C24 N4 O8]'
_cell_volume [609.0939]
_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 0.1907 0.7500 0.1815 1.0
Mo Mo1 2 0.0067 0.2500 0.1672 1.0
H H2 2 0.0953 0.2500 0.6699 1.0
H H3 2 0.1572 0.2500 0.4727 1.0
H H4 2 0.1796 0.2500 0.9126 1.0
H H5 2 0.2002 0.7500 0.4914 1.0
H H6 2 0.3635 0.2500 0.3332 1.0
H H7 2 0.3711 0.7500 0.9475 1.0
H H8 2 0.3782 0.2500 0.0844 1.0
H H9 2 0.3795 0.7500 0.6764 1.0
C C10 2 0.1979 0.2500 0.6619 1.0
C C11 2 0.2347 0.2500 0.5446 1.0
C C12 2 0.2805 0.2500 0.8997 1.0
C C13 2 0.3035 0.7500 0.4854 1.0
C C14 2 0.3128 0.2500 0.7733 1.0
C C15 2 0.3922 0.2500 0.5289 1.0
C C16 2 0.3985 0.2500 0.0016 1.0
C C17 2 0.4111 0.7500 0.5976 1.0
C C18 2 0.4368 0.2500 0.4078 1.0
C C19 2 0.4502 0.7500 0.0181 1.0
C C20 2 0.4679 0.2500 0.7622 1.0
C C21 2 0.4923 0.7500 0.3639 1.0
N N22 2 0.3405 0.7500 0.3696 1.0
N N23 2 0.4158 0.7500 0.1350 1.0
O O24 4 0.1206 0.0295 0.2106 1.0
O O25 2 0.0671 0.7500 0.9968 1.0
O O26 2 0.1433 0.7500 0.7522 1.0
]
|
[0.226,0.459,0.241,0.284,0.177,0.322,0.219,0.48,0.484,0.673,0.281,0.605,0.521,0.711,0.583,0.839,0.492,0.386,0.709,0.322,1.0,0.495,0.266,0.221,0.211,0.209,0.185,0.17,0.162,0.159,0.151,0.147,0.147,0.135,0.128,0.122,0.117,0.115,0.114,0.114]
|
COD
|
2228902
|
C6H20Co3N32
|
data_[Co12H80C24N128]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.7200]
_cell_length_b [11.3812]
_cell_length_c [12.1628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co3H20(C3N16)2]
_chemical_formula_sum '[Co12 H80 C24 N128]'
_cell_volume [2713.2067]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.0496 0.1030 0.0571 1.0
Co Co1 4 0.0000 0.0474 0.7500 1.0
H H2 8 0.0852 0.4933 0.7242 1.0
H H3 8 0.0970 0.4604 0.6096 1.0
H H4 8 0.1336 0.3554 0.1828 1.0
H H5 8 0.1468 0.4129 0.7384 1.0
H H6 8 0.1719 0.3783 0.3826 1.0
H H7 8 0.1787 0.4379 0.0655 1.0
H H8 8 0.2292 0.4628 0.3840 1.0
H H9 8 0.2311 0.3529 0.1621 1.0
H H10 8 0.2316 0.3287 0.3565 1.0
H H11 8 0.2377 0.4891 0.1837 1.0
C C12 8 0.1190 0.4783 0.6950 1.0
C C13 8 0.2022 0.3949 0.3459 1.0
C C14 8 0.2062 0.4251 0.1509 1.0
N N15 8 0.0066 0.3009 0.3903 1.0
N N16 8 0.0275 0.1593 0.8916 1.0
N N17 8 0.0439 0.2609 0.8844 1.0
N N18 8 0.0458 0.2621 0.1120 1.0
N N19 8 0.0483 0.0595 0.4917 1.0
N N20 8 0.0541 0.3426 0.3900 1.0
N N21 8 0.0599 0.3555 0.8805 1.0
N N22 8 0.0695 0.0409 0.2209 1.0
N N23 8 0.0929 0.1253 0.5627 1.0
N N24 8 0.1200 0.0827 0.3042 1.0
N N25 8 0.1345 0.1858 0.6255 1.0
N N26 8 0.1472 0.1256 0.1097 1.0
N N27 8 0.1619 0.4179 0.2144 1.0
N N28 8 0.1667 0.1210 0.3810 1.0
N N29 8 0.1689 0.1348 0.0363 1.0
N N30 8 0.1925 0.1442 0.9692 1.0
]
|
[0.403,0.575,0.362,0.414,0.767,0.518,0.763,0.452,0.455,0.375,0.676,0.485,0.49,0.365,0.793,0.491,0.387,0.731,0.652,0.96,1.0,0.866,0.85,0.755,0.746,0.593,0.593,0.574,0.523,0.516,0.515,0.5,0.467,0.437,0.427,0.407,0.381,0.368,0.365,0.342]
|
COD
|
2312344
|
C10H12K2N10O4
|
data_[K16H96C80N80O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [36.0070]
_cell_length_b [3.6843]
_cell_length_c [28.3770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KH6C5N5O2]
_chemical_formula_sum '[K16 H96 C80 N80 O32]'
_cell_volume [2940.7713]
_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
[
K K0 8 0.0071 0.3575 0.0789 1.0
K K1 8 0.2399 0.0265 0.9279 1.0
H H2 8 0.0061 0.0131 0.6766 1.0
H H3 8 0.0256 0.0535 0.7406 1.0
H H4 8 0.0261 0.4605 0.3064 1.0
H H5 8 0.0558 0.9970 0.0338 1.0
H H6 8 0.0699 0.4925 0.3120 1.0
H H7 8 0.0760 0.8200 0.0937 1.0
H H8 8 0.1219 0.3772 0.0739 1.0
H H9 8 0.1397 0.2710 0.3903 1.0
H H10 8 0.1911 0.4230 0.1904 1.0
H H11 8 0.2070 0.0650 0.6150 1.0
H H12 8 0.2080 0.5400 0.1015 1.0
H H13 8 0.2151 0.6464 0.7909 1.0
C C14 8 0.0709 0.1837 0.7283 1.0
C C15 8 0.0815 0.2617 0.3812 1.0
C C16 8 0.0907 0.0121 0.9585 1.0
C C17 8 0.1160 0.3304 0.7037 1.0
C C18 8 0.1199 0.2707 0.0426 1.0
C C19 8 0.1393 0.0692 0.9910 1.0
C C20 8 0.1462 0.4265 0.8053 1.0
C C21 8 0.1521 0.4415 0.7608 1.0
C C22 8 0.1610 0.0431 0.4657 1.0
C C23 8 0.1732 0.4810 0.2027 1.0
N N24 8 0.0292 0.0697 0.7134 1.0
N N25 8 0.0561 0.4246 0.3266 1.0
N N26 8 0.0611 0.1568 0.4041 1.0
N N27 8 0.0733 0.2005 0.6834 1.0
N N28 8 0.0778 0.1428 0.9915 1.0
N N29 8 0.1038 0.2819 0.7874 1.0
N N30 8 0.1286 0.6201 0.1665 1.0
N N31 8 0.1291 0.2039 0.4090 1.0
N N32 8 0.1576 0.2334 0.0447 1.0
N N33 8 0.1881 0.5609 0.7605 1.0
O O34 8 0.0471 0.1532 0.5532 1.0
O O35 8 0.1762 0.4642 0.3599 1.0
O O36 8 0.2038 0.0199 0.4884 1.0
O O37 8 0.2236 0.2886 0.6341 1.0
]
|
[0.292,0.864,0.312,0.278,0.897,0.399,0.601,0.554,0.943,0.645,0.692,0.602,0.593,0.909,0.366,0.867,0.322,0.247,0.888,0.878,1.0,0.896,0.617,0.389,0.3,0.164,0.161,0.153,0.149,0.123,0.115,0.104,0.087,0.083,0.081,0.076,0.061,0.056,0.051,0.051]
|
COD
|
2233115
|
C20H24N2
|
data_[H96C80N8]
loop_
_atom_type_symbol
_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 [Pbca]
_cell_length_a [7.5710]
_cell_length_b [16.7380]
_cell_length_c [13.5000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H12C10N]
_chemical_formula_sum '[H96 C80 N8]'
_cell_volume [1710.7659]
_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 0.0118 0.7178 0.5283 1.0
H H1 8 0.0567 0.0966 0.2931 1.0
H H2 8 0.0974 0.5508 0.2597 1.0
H H3 8 0.1218 0.6618 0.9743 1.0
H H4 8 0.1388 0.6092 0.1720 1.0
H H5 8 0.1568 0.5780 0.7919 1.0
H H6 8 0.1659 0.0989 0.8460 1.0
H H7 8 0.1896 0.7460 0.2054 1.0
H H8 8 0.1951 0.1253 0.7358 1.0
H H9 8 0.1976 0.0017 0.4912 1.0
H H10 8 0.2177 0.0946 0.4809 1.0
H H11 8 0.2445 0.5530 0.5828 1.0
C C12 8 0.0326 0.6592 0.3992 1.0
C C13 8 0.0463 0.5371 0.4834 1.0
C C14 8 0.0473 0.7233 0.4627 1.0
C C15 8 0.0640 0.6000 0.2283 1.0
C C16 8 0.0835 0.6674 0.3003 1.0
C C17 8 0.1141 0.7045 0.9304 1.0
C C18 8 0.1527 0.7403 0.2707 1.0
C C19 8 0.1695 0.6950 0.8339 1.0
C C20 8 0.2359 0.5475 0.5121 1.0
C C21 8 0.2485 0.6172 0.7987 1.0
N N22 8 0.0428 0.0860 0.0681 1.0
]
|
[0.157,0.534,0.278,0.228,0.16,0.271,0.354,0.287,0.117,0.296,0.42,0.3,0.146,0.229,0.539,0.655,0.356,0.692,0.28,0.262,1.0,0.55,0.457,0.452,0.274,0.245,0.234,0.188,0.151,0.129,0.123,0.123,0.119,0.116,0.1,0.097,0.088,0.086,0.085,0.085]
|
COD
|
2201321
|
C24H26CoN2O8
|
data_[Co1H26C24N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3586]
_cell_length_b [7.0047]
_cell_length_c [13.5290]
_cell_angle_alpha [88.4630]
_cell_angle_beta [77.1650]
_cell_angle_gamma [68.0560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH26C24(NO4)2]
_chemical_formula_sum '[Co1 H26 C24 N2 O8]'
_cell_volume [543.9070]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.1710 0.2640 0.9270 1.0
H H2 2 0.1909 0.0632 0.4640 1.0
H H3 2 0.2070 0.2410 0.0220 1.0
H H4 2 0.2166 0.8285 0.4748 1.0
H H5 2 0.2400 0.6410 0.9140 1.0
H H6 2 0.2648 0.9651 0.6214 1.0
H H7 2 0.2687 0.4444 0.6318 1.0
H H8 2 0.2834 0.9720 0.7887 1.0
H H9 2 0.3952 0.8613 0.1199 1.0
H H10 2 0.4200 0.6970 0.9130 1.0
H H11 2 0.4323 0.3670 0.2792 1.0
H H12 2 0.4332 0.8570 0.2856 1.0
H H13 2 0.4598 0.3767 0.4454 1.0
C C14 2 0.0592 0.4456 0.1980 1.0
C C15 2 0.0749 0.4597 0.3076 1.0
C C16 2 0.0877 0.9537 0.3518 1.0
C C17 2 0.1113 0.4722 0.5118 1.0
C C18 2 0.1130 0.9659 0.4595 1.0
C C19 2 0.1213 0.4809 0.6155 1.0
C C20 2 0.1263 0.9994 0.6733 1.0
C C21 2 0.1358 0.0030 0.7734 1.0
C C22 2 0.2590 0.8991 0.1733 1.0
C C23 2 0.2827 0.8972 0.2721 1.0
C C24 2 0.2949 0.4070 0.3320 1.0
C C25 2 0.3108 0.4131 0.4308 1.0
N N26 2 0.0504 0.9525 0.1492 1.0
O O27 2 0.1401 0.4793 0.8219 1.0
O O28 2 0.2032 0.1818 0.9713 1.0
O O29 2 0.2476 0.3552 0.1335 1.0
O O30 2 0.2844 0.7170 0.9423 1.0
]
|
[0.288,0.45,0.305,0.583,0.31,0.171,0.54,0.555,0.533,0.264,0.543,0.457,0.746,0.593,0.378,0.879,0.366,0.528,0.741,0.506,1.0,0.592,0.5,0.401,0.36,0.255,0.219,0.205,0.183,0.178,0.174,0.168,0.166,0.164,0.162,0.16,0.151,0.146,0.142,0.133]
|
COD
|
2241885
|
C32H32N4O8S2Zn
|
data_[Zn4H128C128S8N16O32]
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 [Pbcn]
_cell_length_a [15.6244]
_cell_length_b [10.8803]
_cell_length_c [17.9446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [ZnH32C32S2(NO2)4]
_chemical_formula_sum '[Zn4 H128 C128 S8 N16 O32]'
_cell_volume [3050.5490]
_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 0.1523 0.2500 1.0
H H1 8 0.0123 0.2564 0.0405 1.0
H H2 8 0.0507 0.3443 0.9798 1.0
H H3 8 0.1054 0.4000 0.5909 1.0
H H4 8 0.1067 0.1873 0.4857 1.0
H H5 8 0.1114 0.2593 0.0266 1.0
H H6 8 0.1165 0.2546 0.6624 1.0
H H7 8 0.1256 0.3242 0.7385 1.0
H H8 8 0.1317 0.4611 0.0940 1.0
H H9 8 0.1521 0.0192 0.8193 1.0
H H10 8 0.1581 0.4580 0.5254 1.0
H H11 8 0.1714 0.1974 0.7268 1.0
H H12 8 0.1887 0.2477 0.2458 1.0
H H13 8 0.1951 0.2827 0.8989 1.0
H H14 8 0.2241 0.1837 0.9572 1.0
H H15 8 0.2314 0.0919 0.5109 1.0
H H16 8 0.2403 0.1620 0.8720 1.0
C C17 8 0.0320 0.1042 0.5652 1.0
C C18 8 0.0364 0.0143 0.6217 1.0
C C19 8 0.0469 0.1659 0.9460 1.0
C C20 8 0.0562 0.2654 0.0034 1.0
C C21 8 0.1050 0.0411 0.8480 1.0
C C22 8 0.1086 0.1297 0.5239 1.0
C C23 8 0.1159 0.1340 0.9015 1.0
C C24 8 0.1161 0.0473 0.1373 1.0
C C25 8 0.1492 0.4583 0.5783 1.0
C C26 8 0.1545 0.2726 0.7031 1.0
C C27 8 0.1832 0.0726 0.5390 1.0
C C28 8 0.1892 0.1878 0.2088 1.0
C C29 8 0.1906 0.0175 0.0974 1.0
C C30 8 0.2016 0.1962 0.9080 1.0
C C31 8 0.2309 0.4240 0.6171 1.0
C C32 8 0.2324 0.3379 0.6741 1.0
S S33 8 0.0773 0.4223 0.3273 1.0
N N34 8 0.0318 0.0173 0.3358 1.0
N N35 8 0.1159 0.1328 0.1925 1.0
O O36 8 0.0028 0.4988 0.7093 1.0
O O37 8 0.0540 0.2934 0.3193 1.0
O O38 8 0.0699 0.4657 0.4022 1.0
O O39 8 0.1531 0.4555 0.2875 1.0
]
|
[0.227,0.254,0.207,0.662,0.198,0.294,0.395,0.606,0.27,0.126,0.458,0.21,0.305,0.303,0.259,0.41,0.782,0.276,0.352,0.514,1.0,0.982,0.963,0.779,0.75,0.75,0.728,0.709,0.7,0.695,0.624,0.536,0.52,0.487,0.438,0.404,0.4,0.391,0.356,0.333]
|
COD
|
2208223
|
C60H42Cd3N36O6
|
data_[Cd18H252C360N216O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [18.3020]
_cell_length_b [18.3020]
_cell_length_c [31.0990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CdH14C20(N6O)2]
_chemical_formula_sum '[Cd18 H252 C360 N216 O36]'
_cell_volume [9021.4045]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 12 0.0000 0.0000 0.1290 1.0
Cd Cd1 6 0.0000 0.0000 0.0000 1.0
H H2 36 0.0053 0.1787 0.3947 1.0
H H3 36 0.0059 0.1959 0.0562 1.0
H H4 36 0.0156 0.6983 0.3808 1.0
H H5 36 0.0386 0.4957 0.1405 1.0
H H6 36 0.0455 0.2679 0.0907 1.0
H H7 36 0.0596 0.1581 0.2558 1.0
H H8 36 0.0861 0.2407 0.1961 1.0
C C9 36 0.0017 0.2150 0.4158 1.0
C C10 36 0.0019 0.8264 0.4033 1.0
C C11 36 0.0055 0.4747 0.1159 1.0
C C12 36 0.0159 0.4334 0.4562 1.0
C C13 36 0.0271 0.8083 0.3619 1.0
C C14 36 0.0329 0.7353 0.3575 1.0
C C15 36 0.0344 0.4490 0.0819 1.0
C C16 36 0.0497 0.1852 0.8271 1.0
C C17 36 0.0735 0.5304 0.8858 1.0
C C18 36 0.1041 0.2114 0.7550 1.0
N N19 36 0.0020 0.1041 0.5871 1.0
N N20 36 0.0135 0.2226 0.5619 1.0
N N21 36 0.0135 0.3944 0.0103 1.0
N N22 36 0.0191 0.1108 0.5447 1.0
N N23 36 0.0262 0.1814 0.5299 1.0
N N24 36 0.0797 0.2396 0.7899 1.0
O O25 36 0.0478 0.1162 0.8243 1.0
]
|
[0.526,0.573,0.812,0.909,0.167,0.257,0.653,0.682,0.372,0.425,0.966,0.807,0.62,0.593,0.829,0.538,0.599,0.977,0.695,0.7,1.0,0.827,0.565,0.547,0.471,0.471,0.435,0.41,0.398,0.379,0.362,0.357,0.352,0.347,0.326,0.325,0.302,0.285,0.276,0.27]
|
COD
|
2021743
|
C16H29N7O3S
|
data_[H116C64S4N28O12]
loop_
_atom_type_symbol
_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 [7.9854]
_cell_length_b [28.5690]
_cell_length_c [11.7345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.2520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H29C16SN7O3]
_chemical_formula_sum '[H116 C64 S4 N28 O12]'
_cell_volume [2012.6553]
_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 0.0228 0.6084 0.6297 1.0
H H1 4 0.0313 0.7402 0.7756 1.0
H H2 4 0.0387 0.5319 0.3995 1.0
H H3 4 0.0412 0.0547 0.4942 1.0
H H4 4 0.0470 0.0575 0.8571 1.0
H H5 4 0.0499 0.5878 0.4109 1.0
H H6 4 0.0629 0.6954 0.5947 1.0
H H7 4 0.0690 0.0161 0.3490 1.0
H H8 4 0.1059 0.6293 0.0092 1.0
H H9 4 0.1401 0.1430 0.3841 1.0
H H10 4 0.1401 0.0601 0.1065 1.0
H H11 4 0.1444 0.2057 0.6140 1.0
H H12 4 0.1955 0.5778 0.7796 1.0
H H13 4 0.2018 0.2448 0.5466 1.0
H H14 4 0.2300 0.0671 0.6580 1.0
H H15 4 0.2702 0.5881 0.0442 1.0
H H16 4 0.2798 0.6550 0.9244 1.0
H H17 4 0.2878 0.5014 0.9000 1.0
H H18 4 0.2925 0.1399 0.2796 1.0
H H19 4 0.2931 0.1885 0.4383 1.0
H H20 4 0.3127 0.2473 0.7203 1.0
H H21 4 0.3275 0.7144 0.3432 1.0
H H22 4 0.3559 0.6488 0.6616 1.0
H H23 4 0.3794 0.1452 0.5513 1.0
H H24 4 0.3849 0.6846 0.0745 1.0
H H25 4 0.4028 0.0999 0.4056 1.0
H H26 4 0.4220 0.5393 0.5510 1.0
H H27 4 0.4410 0.0037 0.8250 1.0
H H28 4 0.4760 0.6448 0.2920 1.0
C C29 4 0.0156 0.5592 0.4382 1.0
C C30 4 0.0158 0.7317 0.4278 1.0
C C31 4 0.0762 0.5766 0.6691 1.0
C C32 4 0.0968 0.7372 0.3539 1.0
C C33 4 0.1151 0.6990 0.5422 1.0
C C34 4 0.1779 0.2389 0.6173 1.0
C C35 4 0.2644 0.6205 0.0711 1.0
C C36 4 0.2719 0.7100 0.3933 1.0
C C37 4 0.2898 0.6712 0.5826 1.0
C C38 4 0.2935 0.1543 0.4453 1.0
C C39 4 0.3120 0.0282 0.5614 1.0
C C40 4 0.3497 0.5896 0.3011 1.0
C C41 4 0.3604 0.5347 0.6872 1.0
C C42 4 0.3663 0.6764 0.5066 1.0
C C43 4 0.3724 0.6528 0.0356 1.0
C C44 4 0.3928 0.1342 0.3901 1.0
S S45 4 0.4229 0.1384 0.9500 1.0
N N46 4 0.1613 0.5560 0.6026 1.0
N N47 4 0.1824 0.0498 0.5786 1.0
N N48 4 0.2121 0.0093 0.4260 1.0
N N49 4 0.3754 0.6225 0.2313 1.0
N N50 4 0.4350 0.5208 0.6181 1.0
N N51 4 0.4544 0.5930 0.4505 1.0
N N52 4 0.4643 0.5249 0.8319 1.0
O O53 4 0.2291 0.5545 0.2272 1.0
O O54 4 0.2918 0.1244 0.7939 1.0
O O55 4 0.3047 0.1644 0.9852 1.0
]
|
[0.712,0.58,0.069,0.47,0.271,0.762,0.477,0.345,0.706,0.339,0.529,0.61,0.594,0.476,0.627,0.642,0.365,0.993,0.849,0.247,1.0,0.996,0.911,0.888,0.71,0.661,0.573,0.572,0.536,0.517,0.515,0.495,0.486,0.435,0.43,0.423,0.382,0.38,0.361,0.344]
|
COD
|
2216916
|
C22H16BrFeN3
|
data_[Fe4H64C88Br4N12]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.2500]
_cell_length_b [7.4511]
_cell_length_c [22.5892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH16C22BrN3]
_chemical_formula_sum '[Fe4 H64 C88 Br4 N12]'
_cell_volume [1872.0670]
_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 0.2257 0.0674 0.6075 1.0
H H1 4 0.0019 0.5798 0.9040 1.0
H H2 4 0.0129 0.6601 0.2004 1.0
H H3 4 0.0382 0.2098 0.5053 1.0
H H4 4 0.0739 0.5831 0.7725 1.0
H H5 4 0.1637 0.1819 0.7018 1.0
H H6 4 0.1685 0.7175 0.6064 1.0
H H7 4 0.1995 0.6666 0.0102 1.0
H H8 4 0.2237 0.6339 0.7193 1.0
H H9 4 0.2261 0.1115 0.0530 1.0
H H10 4 0.3044 0.1289 0.1741 1.0
H H11 4 0.3094 0.1880 0.9320 1.0
H H12 4 0.3818 0.0310 0.5514 1.0
H H13 4 0.3963 0.0686 0.4060 1.0
H H14 4 0.4458 0.6301 0.6322 1.0
H H15 4 0.4628 0.0424 0.6731 1.0
H H16 4 0.4643 0.5466 0.5772 1.0
C C17 4 0.0628 0.1526 0.6005 1.0
C C18 4 0.0697 0.1418 0.3206 1.0
C C19 4 0.0856 0.2257 0.5495 1.0
C C20 4 0.1218 0.5036 0.8047 1.0
C C21 4 0.1411 0.2406 0.8678 1.0
C C22 4 0.1561 0.2097 0.6601 1.0
C C23 4 0.1910 0.1739 0.0762 1.0
C C24 4 0.2299 0.7065 0.1080 1.0
C C25 4 0.2349 0.1837 0.1444 1.0
C C26 4 0.2452 0.5326 0.8363 1.0
C C27 4 0.2474 0.6406 0.0537 1.0
C C28 4 0.2621 0.2323 0.3997 1.0
C C29 4 0.2791 0.7070 0.7511 1.0
C C30 4 0.3013 0.6847 0.8159 1.0
C C31 4 0.3139 0.0868 0.3841 1.0
C C32 4 0.3240 0.6349 0.1659 1.0
C C33 4 0.3408 0.6592 0.2336 1.0
C C34 4 0.3502 0.5286 0.0769 1.0
C C35 4 0.3832 0.6986 0.3617 1.0
C C36 4 0.3962 0.5233 0.1456 1.0
C C37 4 0.4090 0.7046 0.4291 1.0
C C38 4 0.4411 0.5663 0.3402 1.0
Br Br39 4 0.0698 0.0365 0.8874 1.0
N N40 4 0.4216 0.5500 0.2775 1.0
N N41 4 0.4355 0.6989 0.4839 1.0
N N42 4 0.4801 0.5510 0.6180 1.0
]
|
[0.192,0.405,0.284,0.298,0.275,0.312,0.284,0.472,0.624,0.319,0.451,0.918,0.377,0.188,0.755,0.697,0.268,0.339,0.219,0.376,1.0,0.657,0.502,0.421,0.335,0.301,0.297,0.281,0.263,0.253,0.218,0.216,0.212,0.212,0.207,0.179,0.173,0.173,0.173,0.173]
|
COD
|
2207674
|
C30H33NO4SSn
|
data_[Sn4H132C120S4N4O16]
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
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 [Pc]
_cell_length_a [18.3540]
_cell_length_b [9.6580]
_cell_length_c [18.9820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SnH33C30SNO4]
_chemical_formula_sum '[Sn4 H132 C120 S4 N4 O16]'
_cell_volume [2923.0666]
_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 2 0.5000 0.4526 0.0000 1.0
Sn Sn1 2 0.9678 0.0383 0.0077 1.0
H H2 2 0.0032 0.4744 0.8766 1.0
H H3 2 0.0125 0.3336 0.9797 1.0
H H4 2 0.0323 0.2333 0.1590 1.0
H H5 2 0.0886 0.1209 0.7131 1.0
H H6 2 0.0957 0.1909 0.8343 1.0
H H7 2 0.1001 0.0291 0.8317 1.0
H H8 2 0.1037 0.1517 0.4998 1.0
H H9 2 0.1046 0.4811 0.0997 1.0
H H10 2 0.1548 0.3806 0.8845 1.0
H H11 2 0.1602 0.3710 0.5421 1.0
H H12 2 0.1699 0.2091 0.7636 1.0
H H13 2 0.1758 0.0473 0.7619 1.0
H H14 2 0.1758 0.1505 0.3607 1.0
H H15 2 0.1925 0.3545 0.9777 1.0
H H16 2 0.1955 0.1036 0.9524 1.0
H H17 2 0.2079 0.1502 0.4542 1.0
H H18 2 0.2385 0.4536 0.9470 1.0
H H19 2 0.2636 0.2143 0.4211 1.0
H H20 2 0.2694 0.2675 0.8886 1.0
H H21 2 0.2813 0.0057 0.8797 1.0
H H22 2 0.3072 0.2415 0.9817 1.0
H H23 2 0.3160 0.0036 0.9736 1.0
H H24 2 0.3262 0.1745 0.1228 1.0
H H25 2 0.3509 0.3761 0.6544 1.0
H H26 2 0.3564 0.0807 0.7788 1.0
H H27 2 0.3710 0.2965 0.8380 1.0
H H28 2 0.3755 0.1430 0.6451 1.0
H H29 2 0.3948 0.4592 0.0945 1.0
H H30 2 0.4176 0.3143 0.2400 1.0
H H31 2 0.4440 0.0746 0.5759 1.0
H H32 2 0.4538 0.0922 0.3480 1.0
H H33 2 0.4879 0.2394 0.5159 1.0
H H34 2 0.4995 0.0654 0.2324 1.0
H H35 2 0.5371 0.3222 0.7799 1.0
H H36 2 0.5428 0.4198 0.8484 1.0
H H37 2 0.5658 0.0492 0.4766 1.0
H H38 2 0.5706 0.2987 0.4475 1.0
H H39 2 0.5804 0.1666 0.0358 1.0
H H40 2 0.5932 0.2601 0.7121 1.0
H H41 2 0.6013 0.2898 0.8710 1.0
H H42 2 0.6116 0.0588 0.8449 1.0
H H43 2 0.6116 0.4800 0.2860 1.0
H H44 2 0.6204 0.3897 0.6810 1.0
H H45 2 0.6563 0.1885 0.6371 1.0
H H46 2 0.6748 0.4919 0.8780 1.0
H H47 2 0.6913 0.3846 0.0979 1.0
H H48 2 0.6979 0.2089 0.4708 1.0
H H49 2 0.7106 0.1381 0.7270 1.0
H H50 2 0.7149 0.2892 0.8377 1.0
H H51 2 0.7368 0.4692 0.2713 1.0
H H52 2 0.7386 0.2679 0.6968 1.0
H H53 2 0.7823 0.0848 0.1392 1.0
H H54 2 0.7825 0.4415 0.4110 1.0
H H55 2 0.7955 0.4011 0.7916 1.0
H H56 2 0.8186 0.4743 0.1212 1.0
H H57 2 0.8216 0.0059 0.0473 1.0
H H58 2 0.8219 0.3224 0.5577 1.0
H H59 2 0.8421 0.4307 0.9308 1.0
H H60 2 0.8592 0.4333 0.3962 1.0
H H61 2 0.8681 0.2379 0.2409 1.0
H H62 2 0.8946 0.1639 0.7172 1.0
H H63 2 0.9039 0.0231 0.8203 1.0
H H64 2 0.9362 0.2280 0.5728 1.0
H H65 2 0.9443 0.3895 0.7453 1.0
H H66 2 0.9926 0.4474 0.6151 1.0
H H67 2 0.9930 0.3121 0.2509 1.0
C C68 2 0.0143 0.1681 0.5321 1.0
C C69 2 0.0149 0.3881 0.5920 1.0
C C70 2 0.0814 0.2109 0.5229 1.0
C C71 2 0.0820 0.4309 0.5828 1.0
C C72 2 0.1153 0.3423 0.5482 1.0
C C73 2 0.1301 0.1138 0.8353 1.0
C C74 2 0.1422 0.1240 0.7617 1.0
C C75 2 0.1576 0.1273 0.0828 1.0
C C76 2 0.2057 0.3706 0.9354 1.0
C C77 2 0.2244 0.1422 0.4136 1.0
C C78 2 0.2313 0.2003 0.1476 1.0
C C79 2 0.2552 0.2494 0.9306 1.0
C C80 2 0.2653 0.0021 0.4212 1.0
C C81 2 0.3097 0.2136 0.1575 1.0
C C82 2 0.3261 0.3359 0.2698 1.0
C C83 2 0.3597 0.4244 0.3439 1.0
C C84 2 0.3626 0.2929 0.2258 1.0
C C85 2 0.3784 0.3487 0.6267 1.0
C C86 2 0.3931 0.2090 0.6211 1.0
C C87 2 0.4013 0.0979 0.8303 1.0
C C88 2 0.4046 0.4474 0.5908 1.0
C C89 2 0.4101 0.2272 0.8658 1.0
C C90 2 0.4341 0.1681 0.5796 1.0
C C91 2 0.4457 0.4064 0.5493 1.0
C C92 2 0.4597 0.0057 0.3718 1.0
C C93 2 0.4604 0.2668 0.5437 1.0
C C94 2 0.4772 0.2529 0.9428 1.0
C C95 2 0.5268 0.0201 0.9488 1.0
C C96 2 0.5315 0.2558 0.1401 1.0
C C97 2 0.5355 0.1494 0.9843 1.0
C C98 2 0.5559 0.0791 0.2492 1.0
C C99 2 0.5743 0.3620 0.8319 1.0
C C100 2 0.5834 0.1708 0.2127 1.0
C C101 2 0.6183 0.4659 0.5204 1.0
C C102 2 0.6203 0.3442 0.4823 1.0
C C103 2 0.6208 0.0072 0.3146 1.0
C C104 2 0.6392 0.4477 0.8261 1.0
C C105 2 0.6412 0.3109 0.7174 1.0
C C106 2 0.6913 0.2177 0.6923 1.0
C C107 2 0.6926 0.4661 0.0724 1.0
C C108 2 0.6966 0.2904 0.4963 1.0
C C109 2 0.6993 0.0444 0.3290 1.0
C C110 2 0.7612 0.4533 0.8081 1.0
C C111 2 0.7689 0.4802 0.5864 1.0
C C112 2 0.7709 0.3584 0.5483 1.0
C C113 2 0.7787 0.0203 0.8887 1.0
C C114 2 0.8164 0.4927 0.3946 1.0
C C115 2 0.8324 0.1146 0.1432 1.0
C C116 2 0.8559 0.0673 0.0881 1.0
C C117 2 0.8838 0.2063 0.2041 1.0
C C118 2 0.9182 0.1979 0.7698 1.0
C C119 2 0.9238 0.1136 0.8316 1.0
C C120 2 0.9308 0.1118 0.0941 1.0
C C121 2 0.9480 0.3331 0.7866 1.0
C C122 2 0.9587 0.2508 0.2101 1.0
C C123 2 0.9591 0.1644 0.9103 1.0
C C124 2 0.9811 0.2567 0.5667 1.0
C C125 2 0.9822 0.2035 0.1550 1.0
C C126 2 0.9833 0.3839 0.8653 1.0
C C127 2 0.9889 0.2996 0.9271 1.0
S S128 2 0.2240 0.2842 0.2246 1.0
S S129 2 0.6914 0.1708 0.2615 1.0
N N130 2 0.2095 0.1153 0.9130 1.0
N N131 2 0.6925 0.3621 0.8031 1.0
O O132 2 0.0942 0.1239 0.0924 1.0
O O133 2 0.1636 0.0751 0.0269 1.0
O O134 2 0.3139 0.4765 0.3661 1.0
O O135 2 0.4413 0.4385 0.3827 1.0
O O136 2 0.4553 0.2342 0.1025 1.0
O O137 2 0.5712 0.3468 0.1230 1.0
O O138 2 0.7786 0.1445 0.9049 1.0
O O139 2 0.8431 0.0574 0.4224 1.0
]
|
[0.237,0.237,0.393,0.393,0.119,0.123,0.119,0.208,0.413,0.431,0.294,0.146,0.281,0.482,0.237,0.191,0.38,0.188,0.648,0.384,1.0,0.952,0.809,0.759,0.736,0.721,0.72,0.691,0.617,0.573,0.569,0.568,0.558,0.556,0.55,0.535,0.499,0.491,0.444,0.439]
|
COD
|
4336749
|
C87H81Cl12MoN3
|
data_[Mo4H276.0C324N12Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.4444]
_cell_length_b [23.2637]
_cell_length_c [22.1261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoH69C81(NCl4)3]
_chemical_formula_sum '[Mo4 H276.0 C324 N12 Cl48]'
_cell_volume [8189.1268]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.3994 0.1979 0.9710 1.0
H H1 4 0.0213 0.5222 0.0600 1.0
H H2 4 0.0338 0.2218 0.0976 1.0
H H3 4 0.0341 0.1982 0.2072 1.0
H H4 4 0.0344 0.6849 0.8075 1.0
H H5 4 0.0358 0.0434 0.5839 1.0
H H6 4 0.0384 0.6694 0.8792 1.0
H H7 4 0.0404 0.0299 0.2157 1.0
H H8 4 0.0430 0.2005 0.6743 1.0
H H9 4 0.0430 0.5327 0.6868 1.0
H H10 4 0.0443 0.5144 0.8190 1.0
H H11 4 0.0447 0.7141 0.2766 1.0
H H12 4 0.0459 0.5765 0.7883 1.0
H H13 4 0.0465 0.7486 0.9588 1.0
H H14 4 0.0466 0.5067 0.1363 1.0
H H15 4 0.0511 0.6859 0.4385 1.0
H H16 4 0.0514 0.1948 0.4895 1.0
H H17 4 0.0519 0.6630 0.3271 1.0
H H18 4 0.0669 0.2115 0.8817 1.0
H H19 4 0.0691 0.1112 0.8822 1.0
H H20 4 0.0799 0.7273 0.5796 0.456
H H21 4 0.0818 0.7409 0.6120 0.544
H H22 4 0.0915 0.7294 0.6922 0.544
H H23 4 0.0986 0.7092 0.1101 0.456
H H24 4 0.1032 0.6739 0.6248 0.544
H H25 4 0.1114 0.0144 0.1901 1.0
H H26 4 0.1137 0.0720 0.6928 1.0
H H27 4 0.1143 0.7209 0.7258 0.456
H H28 4 0.1165 0.5595 0.8594 1.0
H H29 4 0.1263 0.5120 0.0109 1.0
H H30 4 0.1376 0.0540 0.5333 1.0
H H31 4 0.1386 0.2368 0.3308 1.0
H H32 4 0.1393 0.0408 0.3893 1.0
H H33 4 0.1406 0.5895 0.0932 1.0
H H34 4 0.1577 0.1969 0.5968 1.0
H H35 4 0.1581 0.6021 0.7546 1.0
H H36 4 0.1587 0.6863 0.6845 0.544
H H37 4 0.1602 0.6869 0.2098 0.456
H H38 4 0.1644 0.5735 0.1691 1.0
H H39 4 0.1692 0.7164 0.5615 0.456
H H40 4 0.1695 0.6687 0.8885 1.0
H H41 4 0.1716 0.6611 0.4209 1.0
H H42 4 0.1860 0.7260 0.0559 0.544
H H43 4 0.1933 0.6996 0.2383 0.544
H H44 4 0.1985 0.6928 0.1054 0.456
H H45 4 0.2028 0.6932 0.7355 0.456
H H46 4 0.2179 0.0128 0.5552 1.0
H H47 4 0.2195 0.7154 0.5960 0.544
H H48 4 0.2249 0.5553 0.7541 1.0
H H49 4 0.2265 0.7121 0.2788 0.456
H H50 4 0.2306 0.5809 0.8229 1.0
H H51 4 0.2307 0.7423 0.7784 0.544
H H52 4 0.2336 0.5681 0.1393 1.0
H H53 4 0.2359 0.6881 0.6285 0.456
H H54 4 0.2406 0.1435 0.9722 1.0
H H55 4 0.2532 0.6720 0.1499 0.544
H H56 4 0.2543 0.0376 0.2645 1.0
H H57 4 0.2720 0.2367 0.0173 1.0
H H58 4 0.2868 0.7226 0.1196 0.456
H H59 4 0.2894 0.6700 0.2170 0.456
H H60 4 0.2908 0.1600 0.6172 1.0
H H61 4 0.3121 0.0168 0.6607 1.0
H H62 4 0.3154 0.7360 0.2339 0.456
H H63 4 0.3171 0.7276 0.7219 0.544
H H64 4 0.3204 0.7148 0.1422 0.544
H H65 4 0.3327 0.7079 0.2496 0.544
H H66 4 0.3421 0.5326 0.7209 1.0
H H67 4 0.3426 0.5140 0.9965 1.0
H H68 4 0.3504 0.0787 0.9875 1.0
H H69 4 0.3526 0.1802 0.1614 1.0
H H70 4 0.3689 0.5164 0.4209 1.0
H H71 4 0.3990 0.6249 0.7459 1.0
H H72 4 0.4106 0.2405 0.5941 1.0
H H73 4 0.4223 0.0430 0.2075 1.0
H H74 4 0.4243 0.5003 0.9364 1.0
H H75 4 0.4504 0.5008 0.5337 1.0
H H76 4 0.4514 0.5777 0.8804 1.0
H H77 4 0.4558 0.6663 0.1576 1.0
H H78 4 0.4584 0.5710 0.6116 1.0
H H79 4 0.4802 0.6920 0.3879 1.0
H H80 4 0.4890 0.0992 0.0644 1.0
H H81 4 0.4938 0.1914 0.2309 1.0
C C82 4 0.0184 0.6974 0.8430 1.0
C C83 4 0.0274 0.7009 0.3112 1.0
C C84 4 0.0277 0.7239 0.4220 1.0
C C85 4 0.0544 0.0037 0.5963 1.0
C C86 4 0.0580 0.7438 0.3690 1.0
C C87 4 0.0773 0.5006 0.7124 1.0
C C88 4 0.0807 0.5451 0.8152 1.0
C C89 4 0.0972 0.1916 0.8610 1.0
C C90 4 0.0988 0.1322 0.8618 1.0
C C91 4 0.1055 0.1799 0.4980 1.0
C C92 4 0.1223 0.1565 0.4466 1.0
C C93 4 0.1226 0.7482 0.1134 0.456
C C94 4 0.1273 0.7131 0.6352 0.544
C C95 4 0.1353 0.5214 0.7824 1.0
C C96 4 0.1391 0.2223 0.8305 1.0
C C97 4 0.1422 0.7272 0.6828 0.544
C C98 4 0.1445 0.1037 0.8322 1.0
C C99 4 0.1470 0.5015 0.1098 1.0
C C100 4 0.1545 0.7461 0.4003 1.0
C C101 4 0.1582 0.0148 0.5466 1.0
C C102 4 0.1614 0.7234 0.7118 0.456
C C103 4 0.1686 0.1812 0.5615 1.0
C C104 4 0.1727 0.0703 0.7054 1.0
C C105 4 0.1738 0.5637 0.1296 1.0
C C106 4 0.1763 0.0577 0.3726 1.0
C C107 4 0.1820 0.1928 0.7995 1.0
C C108 4 0.1858 0.1332 0.7990 1.0
C C109 4 0.1870 0.0307 0.3203 1.0
C C110 4 0.1923 0.5692 0.7781 1.0
C C111 4 0.1943 0.7194 0.6105 0.456
C C112 4 0.1995 0.7033 0.9058 1.0
C C113 4 0.2002 0.7452 0.0991 0.544
C C114 4 0.2008 0.6963 0.4247 1.0
C C115 4 0.2016 0.1349 0.4562 1.0
C C116 4 0.2030 0.0372 0.6674 1.0
C C117 4 0.2032 0.7170 0.2301 0.456
C C118 4 0.2136 0.7387 0.2348 0.544
C C119 4 0.2174 0.1079 0.4012 1.0
C C120 4 0.2256 0.1011 0.7611 1.0
C C121 4 0.2375 0.7235 0.1310 0.456
C C122 4 0.2440 0.0560 0.2988 1.0
C C123 4 0.2476 0.1596 0.5736 1.0
C C124 4 0.2632 0.1374 0.5218 1.0
C C125 4 0.2684 0.7100 0.2083 0.456
C C126 4 0.2698 0.7129 0.1518 0.544
C C127 4 0.2714 0.1342 0.3765 1.0
C C128 4 0.2862 0.1065 0.3251 1.0
C C129 4 0.2872 0.7015 0.9360 1.0
C C130 4 0.2878 0.6956 0.4544 1.0
C C131 4 0.2896 0.0377 0.6866 1.0
C C132 4 0.2907 0.7340 0.2174 0.544
C C133 4 0.2970 0.1539 0.9990 1.0
C C134 4 0.3130 0.0993 0.7804 1.0
C C135 4 0.3155 0.2089 0.0278 1.0
C C136 4 0.3189 0.1475 0.2324 1.0
C C137 4 0.3202 0.5987 0.9738 1.0
C C138 4 0.3308 0.6460 0.9393 1.0
C C139 4 0.3311 0.5970 0.4326 1.0
C C140 4 0.3317 0.7478 0.4619 1.0
C C141 4 0.3332 0.6404 0.4768 1.0
C C142 4 0.3436 0.2299 0.4229 1.0
C C143 4 0.3448 0.0673 0.7421 1.0
C C144 4 0.3456 0.1313 0.2992 1.0
C C145 4 0.3530 0.5450 0.9730 1.0
C C146 4 0.3625 0.1144 0.0102 1.0
C C147 4 0.3729 0.5451 0.4525 1.0
C C148 4 0.3729 0.1697 0.2068 1.0
C C149 4 0.3800 0.1561 0.8860 1.0
C C150 4 0.3809 0.6358 0.9049 1.0
C C151 4 0.3817 0.6286 0.5442 1.0
C C152 4 0.3980 0.5395 0.7258 1.0
C C153 4 0.3985 0.2233 0.0724 1.0
C C154 4 0.4014 0.5371 0.9376 1.0
C C155 4 0.4169 0.5827 0.9039 1.0
C C156 4 0.4207 0.5359 0.5194 1.0
C C157 4 0.4256 0.5774 0.5658 1.0
C C158 4 0.4315 0.1383 0.3385 1.0
C C159 4 0.4318 0.5942 0.7409 1.0
C C160 4 0.4358 0.0598 0.7584 1.0
C C161 4 0.4453 0.0054 0.2178 1.0
C C162 4 0.4459 0.1271 0.0546 1.0
C C163 4 0.4563 0.1762 0.2481 1.0
C C164 4 0.4634 0.1822 0.0840 1.0
C C165 4 0.4735 0.0054 0.7750 1.0
C C166 4 0.4863 0.1038 0.7513 1.0
C C167 4 0.4865 0.1611 0.3141 1.0
C C168 4 0.4877 0.7292 0.5140 1.0
N N169 4 0.3084 0.1859 0.4011 1.0
N N170 4 0.3669 0.1268 0.8380 1.0
N N171 4 0.4183 0.7492 0.4937 1.0
Cl Cl172 4 0.0402 0.1543 0.3681 1.0
Cl Cl173 4 0.1511 0.0290 0.8373 1.0
Cl Cl174 4 0.2132 0.1408 0.1777 1.0
Cl Cl175 4 0.2286 0.2318 0.7566 1.0
Cl Cl176 4 0.2650 0.6082 0.0235 1.0
Cl Cl177 4 0.2739 0.6080 0.3476 1.0
Cl Cl178 4 0.3627 0.1098 0.5394 1.0
Cl Cl179 4 0.3863 0.6789 0.6035 1.0
Cl Cl180 4 0.3973 0.6909 0.8578 1.0
Cl Cl181 4 0.4175 0.5512 0.2893 1.0
Cl Cl182 4 0.4459 0.1727 0.7314 1.0
Cl Cl183 4 0.4718 0.1160 0.4206 1.0
]
|
[0.281,0.281,0.281,0.281,0.221,0.221,0.221,0.259,0.259,0.376,0.376,0.376,0.297,0.297,0.368,0.455,0.455,0.325,0.141,0.141,1.0,0.999,0.939,0.939,0.739,0.739,0.739,0.621,0.621,0.598,0.562,0.562,0.496,0.496,0.495,0.492,0.492,0.461,0.438,0.438]
|
COD
|
2239865
|
C19H13CoN7OPt
|
data_[Co4H52Pt4C76N28O4]
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
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.7272]
_cell_length_b [11.5164]
_cell_length_c [11.4048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH13PtC19N7O]
_chemical_formula_sum '[Co4 H52 Pt4 C76 N28 O4]'
_cell_volume [2040.1859]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.2595 0.7500 1.0
H H1 8 0.0400 0.4754 0.7850 1.0
H H2 8 0.0785 0.1359 0.4070 1.0
H H3 8 0.1065 0.3686 0.9854 1.0
H H4 8 0.1570 0.0198 0.5426 1.0
H H5 8 0.1983 0.3060 0.1518 1.0
H H6 8 0.2267 0.1110 0.1786 1.0
H H7 4 0.0000 0.2363 0.2500 1.0
Pt Pt8 4 0.2500 0.2500 0.5000 1.0
C C9 8 0.0467 0.0248 0.8418 1.0
C C10 8 0.0471 0.0959 0.3438 1.0
C C11 8 0.0912 0.1000 0.9333 1.0
C C12 8 0.1164 0.2895 0.9965 1.0
C C13 8 0.1475 0.0594 0.0321 1.0
C C14 8 0.1649 0.2601 0.6125 1.0
C C15 8 0.1723 0.2523 0.0967 1.0
C C16 8 0.1790 0.3641 0.3938 1.0
C C17 8 0.1885 0.1369 0.1133 1.0
C C18 4 0.0000 0.1555 0.2500 1.0
N N19 8 0.0766 0.2150 0.9158 1.0
N N20 8 0.1140 0.2638 0.6711 1.0
N N21 8 0.1401 0.4291 0.3338 1.0
N N22 4 0.0000 0.0778 0.7500 1.0
O O23 4 0.0000 0.4327 0.7500 1.0
]
|
[0.289,0.384,0.674,0.263,0.711,0.666,0.286,0.309,0.539,0.38,0.213,0.435,0.432,0.517,0.521,0.469,0.443,0.675,0.736,0.595,1.0,0.764,0.754,0.742,0.672,0.633,0.622,0.578,0.554,0.536,0.511,0.51,0.48,0.422,0.421,0.383,0.381,0.367,0.363,0.36]
|
COD
|
2215351
|
C18H14N4
|
data_[H28C36N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2571]
_cell_length_b [8.2797]
_cell_length_c [12.5210]
_cell_angle_alpha [105.9700]
_cell_angle_beta [92.1300]
_cell_angle_gamma [118.5100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C9N2]
_chemical_formula_sum '[H28 C36 N8]'
_cell_volume [708.6494]
_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 0.0198 0.1326 0.7397 1.0
H H1 2 0.0981 0.1524 0.9612 1.0
H H2 2 0.2006 0.7114 0.8690 1.0
H H3 2 0.2428 0.4520 0.9396 1.0
H H4 2 0.2595 0.6867 0.2680 1.0
H H5 2 0.2708 0.0843 0.1836 1.0
H H6 2 0.2921 0.7496 0.4822 1.0
H H7 2 0.2938 0.3965 0.4741 1.0
H H8 2 0.3208 0.7249 0.0950 1.0
H H9 2 0.3312 0.9626 0.5438 1.0
H H10 2 0.3383 0.2663 0.7555 1.0
H H11 2 0.3585 0.0633 0.3553 1.0
H H12 2 0.4780 0.4041 0.6216 1.0
H H13 2 0.4886 0.1934 0.0729 1.0
C C14 2 0.0469 0.2605 0.5256 1.0
C C15 2 0.0494 0.7113 0.6590 1.0
C C16 2 0.0762 0.1876 0.6860 1.0
C C17 2 0.1313 0.2616 0.0238 1.0
C C18 2 0.1399 0.3926 0.2116 1.0
C C19 2 0.2171 0.4401 0.0096 1.0
C C20 2 0.2270 0.5791 0.2044 1.0
C C21 2 0.2357 0.7689 0.7209 1.0
C C22 2 0.2400 0.3442 0.5292 1.0
C C23 2 0.2642 0.6016 0.1020 1.0
C C24 2 0.2669 0.2669 0.6966 1.0
C C25 2 0.2780 0.8325 0.5484 1.0
C C26 2 0.2882 0.7566 0.8242 1.0
C C27 2 0.3486 0.3473 0.6166 1.0
C C28 2 0.3680 0.8361 0.6551 1.0
C C29 2 0.3948 0.1207 0.2081 1.0
C C30 2 0.4464 0.1081 0.3106 1.0
C C31 2 0.4738 0.8131 0.8582 1.0
N N32 2 0.0341 0.8157 0.3966 1.0
N N33 2 0.0803 0.7523 0.5583 1.0
N N34 2 0.0922 0.2348 0.1228 1.0
N N35 2 0.1147 0.3682 0.3177 1.0
]
|
[0.283,0.288,0.194,0.256,0.337,0.582,0.248,0.239,0.189,0.272,0.566,0.447,0.239,0.37,0.368,0.531,0.202,0.349,0.477,0.523,1.0,0.424,0.335,0.303,0.293,0.262,0.255,0.251,0.195,0.182,0.145,0.124,0.115,0.115,0.114,0.091,0.086,0.077,0.073,0.073]
|
COD
|
2216161
|
C23H17N7NiO
|
data_[Ni4H68C92N28O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7977]
_cell_length_b [14.9156]
_cell_length_c [14.7342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH17C23N7O]
_chemical_formula_sum '[Ni4 H68 C92 N28 O4]'
_cell_volume [2001.1305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0801 0.5886 0.7508 1.0
H H1 4 0.0588 0.5587 0.0949 1.0
H H2 4 0.0607 0.1560 0.9694 1.0
H H3 4 0.0884 0.6799 0.2037 1.0
H H4 4 0.1300 0.6570 0.5042 1.0
H H5 4 0.1367 0.0450 0.1272 1.0
H H6 4 0.2102 0.1854 0.3065 1.0
H H7 4 0.2355 0.1289 0.6595 1.0
H H8 4 0.2423 0.2357 0.5514 1.0
H H9 4 0.2455 0.5222 0.0694 1.0
H H10 4 0.2494 0.7152 0.4212 1.0
H H11 4 0.3076 0.1734 0.8737 1.0
H H12 4 0.3081 0.0638 0.0827 1.0
H H13 4 0.3247 0.0619 0.4105 1.0
H H14 4 0.4588 0.6030 0.1577 1.0
H H15 4 0.4898 0.6619 0.4508 1.0
H H16 4 0.4945 0.1606 0.7564 1.0
H H17 4 0.4952 0.5404 0.6405 1.0
C C18 4 0.0462 0.1693 0.6451 1.0
C C19 4 0.0565 0.1994 0.0130 1.0
C C20 4 0.0565 0.7001 0.4707 1.0
C C21 4 0.0641 0.7350 0.9039 1.0
C C22 4 0.1456 0.5915 0.1287 1.0
C C23 4 0.1610 0.1716 0.6270 1.0
C C24 4 0.1634 0.6632 0.1939 1.0
C C25 4 0.1652 0.2356 0.5625 1.0
C C26 4 0.1804 0.7394 0.8864 1.0
C C27 4 0.2120 0.0032 0.1510 1.0
C C28 4 0.2561 0.5694 0.1144 1.0
C C29 4 0.2934 0.1919 0.3753 1.0
C C30 4 0.2945 0.7098 0.2444 1.0
C C31 4 0.3140 0.0148 0.1239 1.0
C C32 4 0.3231 0.7043 0.8107 1.0
C C33 4 0.3253 0.6268 0.7449 1.0
C C34 4 0.3500 0.2244 0.9155 1.0
C C35 4 0.3623 0.1183 0.4388 1.0
C C36 4 0.3837 0.6183 0.1680 1.0
C C37 4 0.4250 0.5469 0.6583 1.0
C C38 4 0.4309 0.6183 0.7194 1.0
C C39 4 0.4667 0.7049 0.9229 1.0
C C40 4 0.4712 0.2177 0.0191 1.0
N N41 4 0.0392 0.5088 0.3344 1.0
N N42 4 0.1656 0.5134 0.3625 1.0
N N43 4 0.1991 0.6851 0.8258 1.0
N N44 4 0.2164 0.5665 0.7107 1.0
N N45 4 0.2876 0.5224 0.3930 1.0
N N46 4 0.4066 0.6869 0.2343 1.0
N N47 4 0.4804 0.1232 0.5391 1.0
O O48 4 0.0502 0.1069 0.7091 1.0
]
|
[0.311,0.226,0.229,0.378,0.132,0.258,0.254,0.272,0.172,0.418,0.508,0.482,0.247,0.515,0.596,0.466,0.541,0.283,0.241,0.472,1.0,0.947,0.946,0.73,0.729,0.484,0.445,0.432,0.421,0.4,0.4,0.381,0.378,0.351,0.342,0.329,0.323,0.315,0.309,0.3]
|
COD
|
2242725
|
C50H40O6P2S
|
data_[P16H320C400S8O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7085]
_cell_length_b [41.9751]
_cell_length_c [18.9268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H40C50SO6]
_chemical_formula_sum '[P16 H320 C400 S8 O48]'
_cell_volume [8336.9212]
_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 0.0415 0.0334 0.3108 1.0
P P1 4 0.0980 0.7126 0.1223 1.0
P P2 4 0.4057 0.2124 0.8795 1.0
P P3 4 0.4531 0.5305 0.6943 1.0
H H4 4 0.0032 0.1493 0.7029 1.0
H H5 4 0.0064 0.1115 0.7920 1.0
H H6 4 0.0212 0.1756 0.0290 1.0
H H7 4 0.0260 0.5765 0.9685 1.0
H H8 4 0.0310 0.1890 0.2643 1.0
H H9 4 0.0394 0.0997 0.3335 1.0
H H10 4 0.0472 0.7492 0.7418 1.0
H H11 4 0.0665 0.1337 0.1701 1.0
H H12 4 0.0719 0.5233 0.5964 1.0
H H13 4 0.0810 0.2360 0.8748 1.0
H H14 4 0.0922 0.2005 0.6641 1.0
H H15 4 0.0997 0.0268 0.7128 1.0
H H16 4 0.1027 0.6362 0.1353 1.0
H H17 4 0.1033 0.0725 0.6445 1.0
H H18 4 0.1075 0.0008 0.9748 1.0
H H19 4 0.1122 0.1934 0.4808 1.0
H H20 4 0.1195 0.2495 0.1184 1.0
H H21 4 0.1206 0.6489 0.2973 1.0
H H22 4 0.1285 0.1889 0.9381 1.0
H H23 4 0.1334 0.5085 0.7163 1.0
H H24 4 0.1342 0.7091 0.4441 1.0
H H25 4 0.1450 0.5712 0.7237 1.0
H H26 4 0.1492 0.0629 0.8666 1.0
H H27 4 0.1545 0.6638 0.0188 1.0
H H28 4 0.1553 0.7399 0.8585 1.0
H H29 4 0.1588 0.6643 0.6938 1.0
H H30 4 0.1600 0.5533 0.3079 1.0
H H31 4 0.1607 0.5350 0.0131 1.0
H H32 4 0.1638 0.0109 0.4460 1.0
H H33 4 0.1838 0.7439 0.0078 1.0
H H34 4 0.1902 0.0695 0.1798 1.0
H H35 4 0.1907 0.1065 0.5475 1.0
H H36 4 0.2067 0.6539 0.5822 1.0
H H37 4 0.2093 0.1159 0.8852 1.0
H H38 4 0.2108 0.1854 0.7752 1.0
H H39 4 0.2120 0.1330 0.6563 1.0
H H40 4 0.2175 0.5298 0.1633 1.0
H H41 4 0.2180 0.1608 0.2667 1.0
H H42 4 0.2217 0.5380 0.4280 1.0
H H43 4 0.2340 0.0668 0.4076 1.0
H H44 4 0.2585 0.2138 0.1853 1.0
H H45 4 0.2610 0.5646 0.6020 1.0
H H46 4 0.2785 0.0344 0.5688 1.0
H H47 4 0.2900 0.0265 0.8332 1.0
H H48 4 0.2909 0.6962 0.7756 1.0
H H49 4 0.2975 0.5686 0.8289 1.0
H H50 4 0.2992 0.1658 0.4818 1.0
H H51 4 0.2997 0.6197 0.1170 1.0
H H52 4 0.3157 0.6382 0.3718 1.0
H H53 4 0.3210 0.6101 0.4774 1.0
H H54 4 0.3232 0.2328 0.0052 1.0
H H55 4 0.3346 0.6947 0.2078 1.0
H H56 4 0.3347 0.5100 0.5566 1.0
H H57 4 0.3373 0.0352 0.9870 1.0
H H58 4 0.3410 0.0745 0.2849 1.0
H H59 4 0.3439 0.0502 0.6883 1.0
H H60 4 0.3515 0.1491 0.3751 1.0
H H61 4 0.3523 0.7370 0.3999 1.0
H H62 4 0.3560 0.1616 0.9822 1.0
H H63 4 0.3591 0.5667 0.1328 1.0
H H64 4 0.3648 0.0122 0.2885 1.0
H H65 4 0.3694 0.6927 0.0233 1.0
H H66 4 0.3743 0.2281 0.2975 1.0
H H67 4 0.3755 0.2261 0.5876 1.0
H H68 4 0.3894 0.5052 0.0221 1.0
H H69 4 0.3896 0.6749 0.5527 1.0
H H70 4 0.4049 0.1329 0.8657 1.0
H H71 4 0.4079 0.5755 0.3552 1.0
H H72 4 0.4086 0.6348 0.8273 1.0
H H73 4 0.4114 0.5307 0.2840 1.0
H H74 4 0.4136 0.1473 0.7182 1.0
H H75 4 0.4175 0.7343 0.1050 1.0
H H76 4 0.4300 0.0275 0.4077 1.0
H H77 4 0.4439 0.7052 0.3243 1.0
H H78 4 0.4549 0.5968 0.6694 1.0
H H79 4 0.4669 0.0777 0.0306 1.0
H H80 4 0.4722 0.6889 0.9271 1.0
H H81 4 0.4734 0.7179 0.7463 1.0
H H82 4 0.4895 0.1503 0.2031 1.0
H H83 4 0.4921 0.1146 0.2966 1.0
C C84 4 0.0017 0.1945 0.0033 1.0
C C85 4 0.0084 0.5236 0.2832 1.0
C C86 4 0.0108 0.6290 0.3602 1.0
C C87 4 0.0115 0.6129 0.4251 1.0
C C88 4 0.0250 0.5082 0.6158 1.0
C C89 4 0.0278 0.5582 0.9411 1.0
C C90 4 0.0318 0.5030 0.8596 1.0
C C91 4 0.0372 0.2306 0.9109 1.0
C C92 4 0.0399 0.5929 0.1593 1.0
C C93 4 0.0477 0.0283 0.6673 1.0
C C94 4 0.0496 0.0557 0.6263 1.0
C C95 4 0.0512 0.1940 0.3724 1.0
C C96 4 0.0553 0.6105 0.7502 1.0
C C97 4 0.0571 0.6330 0.8038 1.0
C C98 4 0.0576 0.7492 0.0737 1.0
C C99 4 0.0620 0.0007 0.1876 1.0
C C100 4 0.0661 0.2024 0.9490 1.0
C C101 4 0.0737 0.5608 0.1671 1.0
C C102 4 0.0820 0.5056 0.4270 1.0
C C103 4 0.0842 0.1842 0.3082 1.0
C C104 4 0.0915 0.7145 0.4806 1.0
C C105 4 0.1079 0.5333 0.9679 1.0
C C106 4 0.1100 0.5058 0.9276 1.0
C C107 4 0.1141 0.5377 0.3268 1.0
C C108 4 0.1214 0.7427 0.5188 1.0
C C109 4 0.1234 0.6382 0.3406 1.0
C C110 4 0.1252 0.6148 0.1407 1.0
C C111 4 0.1262 0.7414 0.2584 1.0
C C112 4 0.1303 0.6056 0.4691 1.0
C C113 4 0.1330 0.1869 0.4375 1.0
C C114 4 0.1401 0.5881 0.5386 1.0
C C115 4 0.1424 0.6576 0.9217 1.0
C C116 4 0.1458 0.5864 0.7597 1.0
C C117 4 0.1484 0.6317 0.8679 1.0
C C118 4 0.1500 0.2147 0.6906 1.0
C C119 4 0.1510 0.5286 0.3989 1.0
C C120 4 0.1654 0.2447 0.6635 1.0
C C121 4 0.1792 0.7215 0.2128 1.0
C C122 4 0.1912 0.7471 0.3282 1.0
C C123 4 0.1941 0.5511 0.1574 1.0
C C124 4 0.1966 0.1674 0.3096 1.0
C C125 4 0.2207 0.2056 0.7574 1.0
C C126 4 0.2290 0.0696 0.8601 1.0
C C127 4 0.2319 0.6730 0.6819 1.0
C C128 4 0.2374 0.5848 0.8228 1.0
C C129 4 0.2404 0.6316 0.3847 1.0
C C130 4 0.2404 0.6075 0.8772 1.0
C C131 4 0.2430 0.6150 0.4481 1.0
C C132 4 0.2437 0.6050 0.1301 1.0
C C133 4 0.2450 0.1703 0.4382 1.0
C C134 4 0.2474 0.1071 0.1273 1.0
C C135 4 0.2489 0.2340 0.2034 1.0
C C136 4 0.2500 0.0858 0.1842 1.0
C C137 4 0.2607 0.6667 0.6151 1.0
C C138 4 0.2647 0.1014 0.8706 1.0
C C139 4 0.2713 0.1123 0.5723 1.0
C C140 4 0.2766 0.1605 0.3744 1.0
C C141 4 0.2790 0.5732 0.1391 1.0
C C142 4 0.2836 0.1281 0.6375 1.0
C C143 4 0.2986 0.7079 0.2379 1.0
C C144 4 0.3063 0.2269 0.7976 1.0
C C145 4 0.3093 0.7333 0.3529 1.0
C C146 4 0.3109 0.6920 0.7308 1.0
C C147 4 0.3132 0.0478 0.8398 1.0
C C148 4 0.3189 0.2427 0.2705 1.0
C C149 4 0.3387 0.1314 0.1345 1.0
C C150 4 0.3407 0.0887 0.2473 1.0
C C151 4 0.3424 0.1561 0.0777 1.0
C C152 4 0.3494 0.0249 0.5976 1.0
C C153 4 0.3582 0.0892 0.4709 1.0
C C154 4 0.3638 0.7140 0.3078 1.0
C C155 4 0.3699 0.6793 0.5974 1.0
C C156 4 0.3780 0.1048 0.5430 1.0
C C157 4 0.3822 0.1115 0.8593 1.0
C C158 4 0.3850 0.2476 0.9995 1.0
C C159 4 0.3863 0.0071 0.0746 1.0
C C160 4 0.3883 0.0342 0.0329 1.0
C C161 4 0.3886 0.0344 0.6693 1.0
C C162 4 0.4044 0.1365 0.6745 1.0
C C163 4 0.4162 0.2277 0.5486 1.0
C C164 4 0.4166 0.0015 0.5695 1.0
C C165 4 0.4204 0.7050 0.7133 1.0
C C166 4 0.4294 0.1341 0.1983 1.0
C C167 4 0.4304 0.7077 0.0176 1.0
C C168 4 0.4309 0.1128 0.2544 1.0
C C169 4 0.4327 0.0578 0.8294 1.0
C C170 4 0.4367 0.0030 0.3168 1.0
C C171 4 0.4471 0.2451 0.9413 1.0
C C172 4 0.4506 0.6986 0.6464 1.0
C C173 4 0.4598 0.5583 0.3728 1.0
C C174 4 0.4598 0.7326 0.0667 1.0
C C175 4 0.4616 0.5314 0.3301 1.0
C C176 4 0.4616 0.0055 0.1437 1.0
C C177 4 0.4654 0.0597 0.0590 1.0
C C178 4 0.4665 0.0899 0.8385 1.0
C C179 4 0.4758 0.0122 0.3882 1.0
C C180 4 0.4888 0.6291 0.8530 1.0
C C181 4 0.4922 0.7054 0.9600 1.0
C C182 4 0.4943 0.0202 0.7124 1.0
C C183 4 0.4994 0.6132 0.9192 1.0
S S184 4 0.1312 0.1024 0.0462 1.0
S S185 4 0.3631 0.6047 0.9562 1.0
O O186 4 0.0566 0.5876 0.5733 1.0
O O187 4 0.1255 0.6852 0.9040 1.0
O O188 4 0.1512 0.6474 0.9881 1.0
O O189 4 0.1736 0.0470 0.3286 1.0
O O190 4 0.1798 0.6917 0.0861 1.0
O O191 4 0.2452 0.0751 0.4531 1.0
O O192 4 0.2516 0.5734 0.5579 1.0
O O193 4 0.3208 0.5441 0.6790 1.0
O O194 4 0.3335 0.1839 0.0897 1.0
O O195 4 0.3415 0.1860 0.9117 1.0
O O196 4 0.3635 0.1449 0.0169 1.0
O O197 4 0.4365 0.0897 0.4324 1.0
]
|
[0.429,0.342,0.518,0.389,0.49,0.592,0.202,0.413,0.094,0.205,0.272,0.165,0.312,0.781,0.392,0.545,0.327,0.375,0.3,0.604,1.0,0.734,0.706,0.573,0.535,0.485,0.462,0.422,0.388,0.387,0.383,0.352,0.35,0.346,0.318,0.316,0.315,0.305,0.298,0.296]
|
COD
|
2201240
|
C19H24O5
|
data_[H96C76O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6980]
_cell_length_b [13.6063]
_cell_length_c [17.2155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H24C19O5]
_chemical_formula_sum '[H96 C76 O20]'
_cell_volume [1568.9345]
_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 0.0016 0.6021 0.9526 1.0
H H1 4 0.0024 0.4341 0.9362 1.0
H H2 4 0.0049 0.2585 0.9137 1.0
H H3 4 0.0283 0.3193 0.0336 1.0
H H4 4 0.0368 0.4165 0.2187 1.0
H H5 4 0.0413 0.9062 0.8377 1.0
H H6 4 0.0426 0.8351 0.9609 1.0
H H7 4 0.0522 0.4956 0.6136 1.0
H H8 4 0.0616 0.9974 0.7303 1.0
H H9 4 0.0626 0.7264 0.6718 1.0
H H10 4 0.0717 0.6489 0.6020 1.0
H H11 4 0.0750 0.5769 0.7257 1.0
H H12 4 0.0788 0.5936 0.0404 1.0
H H13 4 0.0812 0.9900 0.2251 1.0
H H14 4 0.0855 0.1948 0.6938 1.0
H H15 4 0.1010 0.3995 0.0955 1.0
H H16 4 0.1119 0.3368 0.7859 1.0
H H17 4 0.1573 0.6830 0.1681 1.0
H H18 4 0.1600 0.6956 0.4016 1.0
H H19 4 0.1855 0.5984 0.2890 1.0
H H20 4 0.2075 0.8035 0.0233 1.0
H H21 4 0.2101 0.4585 0.9779 1.0
H H22 4 0.2165 0.8571 0.1622 1.0
H H23 4 0.2477 0.2083 0.4325 1.0
C C24 4 0.0026 0.2044 0.8761 1.0
C C25 4 0.0084 0.0628 0.4991 1.0
C C26 4 0.0094 0.3879 0.0513 1.0
C C27 4 0.0503 0.2443 0.2545 1.0
C C28 4 0.0522 0.0399 0.7768 1.0
C C29 4 0.0580 0.9764 0.8513 1.0
C C30 4 0.0635 0.4581 0.9850 1.0
C C31 4 0.0856 0.9567 0.2762 1.0
C C32 4 0.1556 0.0078 0.0205 1.0
C C33 4 0.1578 0.7231 0.2167 1.0
C C34 4 0.1601 0.7317 0.3509 1.0
C C35 4 0.1861 0.8323 0.9718 1.0
C C36 4 0.2072 0.9015 0.4212 1.0
C C37 4 0.2182 0.1721 0.8579 1.0
C C38 4 0.2261 0.1793 0.7067 1.0
C C39 4 0.2271 0.0639 0.4699 1.0
C C40 4 0.2293 0.1118 0.7790 1.0
C C41 4 0.2401 0.0079 0.3920 1.0
C C42 4 0.2404 0.6658 0.2861 1.0
O O43 4 0.0449 0.2493 0.1753 1.0
O O44 4 0.0629 0.9913 0.0793 1.0
O O45 4 0.0882 0.0307 0.3376 1.0
O O46 4 0.1672 0.1008 0.9914 1.0
O O47 4 0.2027 0.2593 0.2896 1.0
]
|
[0.164,0.291,0.317,0.464,0.186,0.576,0.313,0.51,0.531,0.4,0.412,0.418,0.269,0.343,0.384,0.158,0.503,0.301,0.173,0.363,1.0,0.592,0.518,0.497,0.45,0.27,0.264,0.254,0.23,0.229,0.224,0.2,0.193,0.187,0.186,0.178,0.169,0.164,0.158,0.153]
|
COD
|
2220161
|
C16H17NO5S
|
data_[H68C64S4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.4075]
_cell_length_b [8.8089]
_cell_length_c [13.8968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C16SNO5]
_chemical_formula_sum '[H68 C64 S4 N4 O20]'
_cell_volume [1557.0971]
_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 0.0163 0.2422 0.8802 1.0
H H1 4 0.0991 0.1784 0.2354 1.0
H H2 4 0.1132 0.5865 0.7492 1.0
H H3 4 0.1637 0.1378 0.0273 1.0
H H4 4 0.1641 0.5257 0.2922 1.0
H H5 4 0.1792 0.6812 0.2417 1.0
H H6 4 0.2280 0.1038 0.5129 1.0
H H7 4 0.2794 0.5948 0.3335 1.0
H H8 4 0.3123 0.5167 0.7774 1.0
H H9 4 0.3348 0.1258 0.9945 1.0
H H10 4 0.3489 0.1126 0.6021 1.0
H H11 4 0.3553 0.7468 0.2331 1.0
H H12 4 0.3587 0.1509 0.2869 1.0
H H13 4 0.3621 0.5258 0.5661 1.0
H H14 4 0.4102 0.6986 0.1608 1.0
H H15 4 0.4253 0.0148 0.0007 1.0
H H16 4 0.4320 0.0183 0.3636 1.0
C C17 4 0.0239 0.1351 0.8874 1.0
C C18 4 0.0426 0.6769 0.4047 1.0
C C19 4 0.0461 0.1153 0.1828 1.0
C C20 4 0.0538 0.5414 0.6902 1.0
C C21 4 0.1116 0.0740 0.9744 1.0
C C22 4 0.1216 0.5842 0.4827 1.0
C C23 4 0.1938 0.6937 0.0498 1.0
C C24 4 0.2100 0.5815 0.2703 1.0
C C25 4 0.2210 0.0062 0.6833 1.0
C C26 4 0.2735 0.5761 0.1218 1.0
C C27 4 0.2929 0.0430 0.5524 1.0
C C28 4 0.3243 0.5181 0.9703 1.0
C C29 4 0.3604 0.0593 0.3276 1.0
C C30 4 0.3745 0.6590 0.2016 1.0
C C31 4 0.3914 0.0569 0.0415 1.0
C C32 4 0.4501 0.5593 0.2931 1.0
S S33 4 0.0755 0.6343 0.9392 1.0
N N34 4 0.2064 0.6613 0.5644 1.0
O O35 4 0.1855 0.1323 0.6571 1.0
O O36 4 0.3281 0.0969 0.4091 1.0
O O37 4 0.3433 0.6478 0.9591 1.0
O O38 4 0.4387 0.0742 0.8028 1.0
O O39 4 0.4683 0.1397 0.1353 1.0
]
|
[0.56,0.483,0.323,0.361,0.373,0.365,0.386,0.16,0.465,0.785,0.36,0.541,0.4,0.262,0.476,0.305,0.881,0.262,0.191,0.476,1.0,0.492,0.328,0.312,0.279,0.237,0.236,0.234,0.212,0.203,0.179,0.178,0.176,0.174,0.17,0.17,0.162,0.159,0.134,0.126]
|
COD
|
2103649
|
C22H22CoN8O4
|
data_[Co4H88C88N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2700]
_cell_length_b [11.5790]
_cell_length_c [26.1551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH22C22(N2O)4]
_chemical_formula_sum '[Co4 H88 C88 N32 O16]'
_cell_volume [2395.0419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2055 0.0806 0.3722 1.0
H H1 4 0.0184 0.6809 0.7473 1.0
H H2 4 0.0346 0.5090 0.6187 1.0
H H3 4 0.0368 0.1601 0.5340 1.0
H H4 4 0.0491 0.6561 0.3469 1.0
H H5 4 0.0586 0.6346 0.0794 1.0
H H6 4 0.1104 0.2363 0.2841 1.0
H H7 4 0.1324 0.1728 0.0027 1.0
H H8 4 0.1354 0.0022 0.0453 1.0
H H9 4 0.2234 0.5056 0.2872 1.0
H H10 4 0.2595 0.0199 0.4850 1.0
H H11 4 0.2656 0.6277 0.7215 1.0
H H12 4 0.3017 0.7320 0.0872 1.0
H H13 4 0.3109 0.2023 0.2282 1.0
H H14 4 0.3136 0.0225 0.7130 1.0
H H15 4 0.3212 0.1815 0.8893 1.0
H H16 4 0.3618 0.6247 0.4666 1.0
H H17 4 0.3665 0.6260 0.3543 1.0
H H18 4 0.3739 0.0405 0.5398 1.0
H H19 4 0.4038 0.2292 0.1544 1.0
H H20 4 0.4075 0.6488 0.6595 1.0
H H21 4 0.4428 0.7048 0.9386 1.0
H H22 4 0.4934 0.5614 0.5537 1.0
C C23 4 0.0084 0.7368 0.9028 1.0
C C24 4 0.0124 0.6595 0.3773 1.0
C C25 4 0.0386 0.0620 0.1025 1.0
C C26 4 0.0403 0.2299 0.5518 1.0
C C27 4 0.0702 0.7381 0.6855 1.0
C C28 4 0.0954 0.1697 0.0330 1.0
C C29 4 0.0961 0.0683 0.0580 1.0
C C30 4 0.1000 0.6831 0.1087 1.0
C C31 4 0.2238 0.6760 0.6923 1.0
C C32 4 0.2451 0.7406 0.1129 1.0
C C33 4 0.3070 0.6886 0.6556 1.0
C C34 4 0.3183 0.5448 0.2842 1.0
C C35 4 0.3695 0.2053 0.9244 1.0
C C36 4 0.3706 0.5284 0.2397 1.0
C C37 4 0.3883 0.1592 0.4904 1.0
C C38 4 0.4020 0.6173 0.3239 1.0
C C39 4 0.4054 0.1627 0.2251 1.0
C C40 4 0.4438 0.6699 0.4900 1.0
C C41 4 0.4600 0.1779 0.1811 1.0
C C42 4 0.4811 0.1332 0.9579 1.0
C C43 4 0.4905 0.7290 0.9737 1.0
C C44 4 0.4907 0.0888 0.2649 1.0
N N45 4 0.0114 0.6916 0.1443 1.0
N N46 4 0.0176 0.2262 0.7797 1.0
N N47 4 0.0391 0.6303 0.8303 1.0
N N48 4 0.0565 0.6323 0.8809 1.0
N N49 4 0.3242 0.1903 0.4390 1.0
N N50 4 0.3341 0.0617 0.5070 1.0
N N51 4 0.4328 0.0758 0.3112 1.0
N N52 4 0.4975 0.5050 0.8448 1.0
O O53 4 0.0866 0.5372 0.8134 1.0
O O54 4 0.1124 0.5446 0.9126 1.0
O O55 4 0.3202 0.1487 0.3184 1.0
O O56 4 0.4344 0.5091 0.8845 1.0
]
|
[0.26,0.228,0.17,0.238,0.25,0.296,0.221,0.167,0.165,0.174,0.145,0.157,0.299,0.254,0.243,0.345,0.256,0.293,0.323,0.404,1.0,0.984,0.947,0.944,0.875,0.694,0.645,0.603,0.594,0.556,0.543,0.542,0.468,0.452,0.44,0.426,0.421,0.416,0.411,0.393]
|
COD
|
2216164
|
C23H23NO4S
|
data_[H46C46S2N2O8]
loop_
_atom_type_symbol
_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 [8.0219]
_cell_length_b [8.6106]
_cell_length_c [15.0432]
_cell_angle_alpha [104.5570]
_cell_angle_beta [99.1820]
_cell_angle_gamma [93.1920]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C23SNO4]
_chemical_formula_sum '[H46 C46 S2 N2 O8]'
_cell_volume [987.8393]
_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 0.0209 0.8391 0.9724 1.0
H H1 2 0.0427 0.3446 0.0512 1.0
H H2 2 0.0483 0.7124 0.7966 1.0
H H3 2 0.0488 0.7466 0.0502 1.0
H H4 2 0.0648 0.4749 0.3465 1.0
H H5 2 0.0728 0.4152 0.8639 1.0
H H6 2 0.0919 0.1172 0.4763 1.0
H H7 2 0.1278 0.3910 0.4808 1.0
H H8 2 0.2617 0.0847 0.0803 1.0
H H9 2 0.2662 0.6564 0.5570 1.0
H H10 2 0.2723 0.4153 0.7434 1.0
H H11 2 0.2886 0.4342 0.9882 1.0
H H12 2 0.2892 0.5619 0.8329 1.0
H H13 2 0.2989 0.9370 0.2050 1.0
H H14 2 0.2992 0.9567 0.5231 1.0
H H15 2 0.3427 0.2641 0.1091 1.0
H H16 2 0.3859 0.2216 0.6070 1.0
H H17 2 0.3886 0.2014 0.2893 1.0
H H18 2 0.3962 0.6646 0.4905 1.0
H H19 2 0.4185 0.1321 0.0388 1.0
H H20 2 0.4496 0.6063 0.5807 1.0
H H21 2 0.4518 0.1871 0.8818 1.0
H H22 2 0.4608 0.6678 0.0334 1.0
C C23 2 0.0008 0.0423 0.3377 1.0
C C24 2 0.0206 0.7458 0.7424 1.0
C C25 2 0.0268 0.2439 0.0040 1.0
C C26 2 0.0339 0.1386 0.6880 1.0
C C27 2 0.0440 0.9066 0.7435 1.0
C C28 2 0.0467 0.3660 0.3437 1.0
C C29 2 0.0643 0.1512 0.4223 1.0
C C30 2 0.0862 0.3152 0.4243 1.0
C C31 2 0.1072 0.1883 0.7883 1.0
C C32 2 0.1110 0.0531 0.8193 1.0
C C33 2 0.1684 0.3530 0.8498 1.0
C C34 2 0.1972 0.2004 0.9779 1.0
C C35 2 0.2755 0.3315 0.9402 1.0
C C36 2 0.2949 0.4466 0.8112 1.0
C C37 2 0.3160 0.1673 0.0590 1.0
C C38 2 0.3788 0.9781 0.5780 1.0
C C39 2 0.3802 0.9585 0.2592 1.0
C C40 2 0.3836 0.6788 0.5543 1.0
C C41 2 0.4306 0.1371 0.6279 1.0
C C42 2 0.4342 0.1169 0.3099 1.0
C C43 2 0.4441 0.8497 0.6088 1.0
C C44 2 0.4488 0.3000 0.9125 1.0
C C45 2 0.4491 0.8321 0.2902 1.0
S S46 2 0.3958 0.6336 0.2202 1.0
N N47 2 0.4633 0.4017 0.8478 1.0
O O48 2 0.0052 0.2255 0.6355 1.0
O O49 2 0.1669 0.0437 0.9060 1.0
O O50 2 0.2368 0.6292 0.1594 1.0
O O51 2 0.4158 0.5239 0.2778 1.0
]
|
[0.296,0.248,0.517,0.264,0.174,0.306,0.251,0.267,0.204,0.12,0.209,0.163,0.465,0.231,0.386,0.258,0.26,0.534,0.503,0.468,1.0,0.684,0.552,0.503,0.486,0.396,0.366,0.325,0.305,0.303,0.295,0.286,0.271,0.246,0.243,0.228,0.215,0.211,0.192,0.188]
|
COD
|
2105019
|
C10H36N2NiO19
|
data_[Ni2H72C20N4O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1020]
_cell_length_b [12.5570]
_cell_length_c [12.3620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiH36C10N2O19]
_chemical_formula_sum '[Ni2 H72 C20 N4 O38]'
_cell_volume [1233.0314]
_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 0.2574 0.7500 0.2518 1.0
H H1 4 0.0088 0.1644 0.4297 0.5
H H2 4 0.0934 0.0220 0.7291 1.0
H H3 4 0.1666 0.0600 0.9087 1.0
H H4 4 0.1700 0.0920 0.2060 1.0
H H5 4 0.1705 0.5057 0.5504 1.0
H H6 4 0.1720 0.6410 0.0780 1.0
H H7 4 0.2055 0.1644 0.4607 0.5
H H8 4 0.2453 0.2129 0.4785 0.5
H H9 4 0.2514 0.5506 0.7313 1.0
H H10 4 0.2640 0.5720 0.1470 1.0
H H11 4 0.2760 0.5740 0.3540 1.0
H H12 4 0.3199 0.2129 0.6028 0.5
H H13 4 0.3210 0.1010 0.2710 1.0
H H14 4 0.3225 0.0729 0.5922 1.0
H H15 4 0.3330 0.6440 0.4310 1.0
H H16 4 0.3392 0.5022 0.9274 1.0
H H17 4 0.3846 0.1449 0.0387 1.0
H H18 4 0.4650 0.1860 0.7360 1.0
H H19 4 0.4791 0.1654 0.9411 1.0
H H20 2 0.0380 0.2500 0.7110 1.0
H H21 2 0.0720 0.2500 0.8200 1.0
C C22 4 0.1040 0.1888 0.4841 0.5
C C23 4 0.2087 0.0214 0.7182 1.0
C C24 4 0.2108 0.0518 0.6012 1.0
C C25 4 0.2180 0.2290 0.5500 0.5
C C26 4 0.2830 0.0636 0.9003 1.0
C C27 4 0.3691 0.1564 0.9597 1.0
N N28 2 0.0311 0.7500 0.8813 1.0
N N29 2 0.4715 0.7500 0.6271 1.0
O O30 4 0.0624 0.6655 0.9283 1.0
O O31 4 0.0970 0.1400 0.5870 0.5
O O32 4 0.1110 0.1429 0.5650 0.5
O O33 4 0.2454 0.6357 0.1335 1.0
O O34 4 0.2495 0.0581 0.2422 1.0
O O35 4 0.2709 0.6359 0.3706 1.0
O O36 4 0.2934 0.0815 0.7853 1.0
O O37 4 0.4462 0.6654 0.5795 1.0
O O38 2 0.0042 0.7500 0.2345 1.0
O O39 2 0.0489 0.2500 0.2157 1.0
O O40 2 0.2695 0.2500 0.9295 1.0
O O41 2 0.4640 0.2500 0.2733 1.0
O O42 2 0.4864 0.2500 0.7289 1.0
]
|
[0.206,0.384,0.288,0.405,0.267,0.157,0.162,0.791,0.493,0.316,0.388,0.2,0.454,0.295,0.672,0.161,0.257,0.609,0.743,0.395,1.0,0.691,0.496,0.456,0.436,0.423,0.415,0.366,0.365,0.338,0.329,0.321,0.293,0.258,0.242,0.237,0.227,0.216,0.199,0.183]
|
COD
|
2017251
|
C48H16Ag8F42K2N4O28Pt2
|
data_[K2Ag8H16Pt2C48N4O28F42.006]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
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 [11.9829]
_cell_length_b [12.4737]
_cell_length_c [14.4368]
_cell_angle_alpha [77.3780]
_cell_angle_beta [70.1320]
_cell_angle_gamma [86.3050]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Ag8H16Pt2C48N4O28F42.006]
_chemical_formula_sum '[K2 Ag8 H16 Pt2 C48 N4 O28 F42.006]'
_cell_volume [1980.2839]
_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
[
K K0 2 0.2830 0.9004 0.6768 1.0
Ag Ag1 2 0.1180 0.9579 0.4812 1.0
Ag Ag2 2 0.4037 0.3862 0.5906 1.0
Ag Ag3 2 0.4542 0.1660 0.5395 1.0
Ag Ag4 2 0.4925 0.6631 0.6820 1.0
H H5 2 0.0713 0.2864 0.1498 1.0
H H6 2 0.0797 0.4415 0.2095 1.0
H H7 2 0.1089 0.5935 0.2643 1.0
H H8 2 0.1590 0.7443 0.3115 1.0
H H9 2 0.2455 0.2025 0.0718 1.0
H H10 2 0.3555 0.7805 0.2812 1.0
H H11 2 0.4251 0.2740 0.0571 1.0
H H12 2 0.4995 0.3294 0.8011 1.0
Pt Pt13 2 0.4917 0.5375 0.8792 1.0
C C14 2 0.0074 0.9777 0.3174 1.0
C C15 2 0.0114 0.9616 0.2139 1.0
C C16 2 0.1169 0.3183 0.4796 1.0
C C17 2 0.1442 0.3148 0.1431 1.0
C C18 2 0.1491 0.4064 0.1790 1.0
C C19 2 0.1759 0.4274 0.8468 1.0
C C20 2 0.1881 0.6096 0.2517 1.0
C C21 2 0.1995 0.6437 0.5754 1.0
C C22 2 0.2026 0.7461 0.9795 1.0
C C23 2 0.2178 0.6991 0.2800 1.0
C C24 2 0.2478 0.2646 0.0970 1.0
C C25 2 0.2513 0.3222 0.4586 1.0
C C26 2 0.2584 0.4466 0.1694 1.0
C C27 2 0.2765 0.5437 0.2044 1.0
C C28 2 0.3047 0.4689 0.8135 1.0
C C29 2 0.3112 0.7022 0.9045 1.0
C C30 2 0.3244 0.0900 0.8708 1.0
C C31 2 0.3344 0.7209 0.2613 1.0
C C32 2 0.3350 0.6537 0.5430 1.0
C C33 2 0.3550 0.3075 0.0887 1.0
C C34 2 0.3595 0.1486 0.7593 1.0
C C35 2 0.3730 0.0708 0.2911 1.0
C C36 2 0.3921 0.0600 0.3928 1.0
C C37 2 0.4210 0.6544 0.2127 1.0
N N38 2 0.3602 0.3960 0.1250 1.0
N N39 2 0.3926 0.5676 0.1853 1.0
O O40 2 0.0758 0.9651 0.6416 1.0
O O41 2 0.0877 0.9325 0.3468 1.0
O O42 2 0.2820 0.2963 0.5336 1.0
O O43 2 0.3101 0.3469 0.3685 1.0
O O44 2 0.3205 0.9992 0.4652 1.0
O O45 2 0.3214 0.7225 0.8152 1.0
O O46 2 0.3403 0.4636 0.8883 1.0
O O47 2 0.3560 0.5056 0.7245 1.0
O O48 2 0.3694 0.7339 0.5657 1.0
O O49 2 0.3728 0.0859 0.7002 1.0
O O50 2 0.3731 0.2486 0.7426 1.0
O O51 2 0.3768 0.6451 0.9495 1.0
O O52 2 0.3933 0.5851 0.4964 1.0
O O53 2 0.4766 0.1142 0.3910 1.0
F F54 2 0.2151 0.1245 0.9160 0.54
F F55 2 0.3060 0.9822 0.8807 0.54
F F56 2 0.3965 0.1056 0.9176 0.54
F F57 2 0.0153 0.8540 0.2129 0.46
F F58 2 0.0293 0.1363 0.7805 0.234
F F59 2 0.0326 0.9545 0.8353 0.234
F F60 2 0.0522 0.2993 0.5765 0.62
F F61 2 0.0545 0.3464 0.5667 0.383
F F62 2 0.0800 0.4128 0.4365 0.62
F F63 2 0.0806 0.3859 0.4107 0.383
F F64 2 0.0821 0.2171 0.4859 0.383
F F65 2 0.0838 0.0011 0.8108 0.46
F F66 2 0.0902 0.2382 0.4422 0.62
F F67 2 0.1031 0.5065 0.8787 1.0
F F68 2 0.1102 0.0031 0.1417 0.46
F F69 2 0.1270 0.9576 0.1571 0.234
F F70 2 0.1297 0.6638 0.0368 1.0
F F71 2 0.1435 0.8179 0.9321 1.0
F F72 2 0.1444 0.6676 0.6644 1.0
F F73 2 0.1492 0.4045 0.7721 1.0
F F74 2 0.1514 0.3395 0.9201 1.0
F F75 2 0.1613 0.5456 0.5792 1.0
F F76 2 0.1613 0.7157 0.5091 1.0
F F77 2 0.2127 0.0941 0.9279 0.458
F F78 2 0.2339 0.7956 0.0397 1.0
F F79 2 0.2691 0.1174 0.2945 1.0
F F80 2 0.3643 0.9875 0.8879 0.458
F F81 2 0.3717 0.9745 0.2677 1.0
F F82 2 0.3815 0.1445 0.9136 0.458
F F83 2 0.4565 0.1324 0.2148 1.0
F F84 2 0.0558 0.8697 0.1863 0.306
F F85 2 0.0592 0.0494 0.1423 0.306
F F86 2 0.1004 0.0386 0.7888 0.306
]
|
[0.43,0.455,0.356,0.326,0.363,0.42,0.339,0.087,0.385,0.521,0.412,0.589,0.426,0.441,0.685,0.319,0.559,0.619,0.31,0.346,1.0,0.772,0.769,0.6,0.58,0.48,0.464,0.446,0.424,0.415,0.411,0.41,0.391,0.388,0.384,0.381,0.378,0.376,0.374,0.366]
|
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