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
|
2209859
|
C17H15NO2
|
data_[H120C136N8O16]
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 [17.9743]
_cell_length_b [10.2389]
_cell_length_c [16.5413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H15C17NO2]
_chemical_formula_sum '[H120 C136 N8 O16]'
_cell_volume [2611.7114]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0210 0.2662 0.5553 1.0
H H1 8 0.0319 0.2316 0.1357 1.0
H H2 8 0.0356 0.2619 0.7038 1.0
H H3 8 0.0673 0.3784 0.3636 1.0
H H4 8 0.0819 0.9223 0.5768 1.0
H H5 8 0.0865 0.5709 0.0147 1.0
H H6 8 0.1161 0.4221 0.8167 1.0
H H7 8 0.1243 0.9391 0.1216 1.0
H H8 8 0.1275 0.0686 0.8932 1.0
H H9 8 0.1296 0.0563 0.1884 1.0
H H10 8 0.2203 0.7992 0.0869 1.0
H H11 8 0.2224 0.4191 0.4126 1.0
H H12 8 0.2253 0.0793 0.3923 1.0
H H13 8 0.2332 0.2354 0.0784 1.0
H H14 8 0.2426 0.2723 0.7512 1.0
C C15 8 0.0205 0.2005 0.3703 1.0
C C16 8 0.0387 0.0677 0.3795 1.0
C C17 8 0.0541 0.6678 0.0998 1.0
C C18 8 0.0628 0.3297 0.6891 1.0
C C19 8 0.0798 0.2876 0.3700 1.0
C C20 8 0.0926 0.5715 0.0753 1.0
C C21 8 0.0936 0.9851 0.6268 1.0
C C22 8 0.1102 0.4237 0.7562 1.0
C C23 8 0.1152 0.0223 0.3875 1.0
C C24 8 0.1409 0.4747 0.1415 1.0
C C25 8 0.1490 0.4791 0.2311 1.0
C C26 8 0.1569 0.2442 0.3789 1.0
C C27 8 0.1732 0.1106 0.3870 1.0
C C28 8 0.1885 0.3616 0.1412 1.0
C C29 8 0.2014 0.3141 0.0673 1.0
C C30 8 0.2212 0.3387 0.3787 1.0
C C31 8 0.2229 0.3045 0.2291 1.0
N N32 8 0.2003 0.3736 0.2832 1.0
O O33 8 0.0137 0.0267 0.6172 1.0
O O34 8 0.1741 0.3681 0.9909 1.0
]
|
[0.572,0.687,0.297,0.313,0.638,0.407,0.364,0.428,0.414,0.295,0.204,0.415,0.758,0.266,0.15,0.308,0.813,0.884,0.632,0.663,1.0,0.961,0.906,0.875,0.856,0.822,0.761,0.643,0.616,0.538,0.527,0.429,0.426,0.36,0.354,0.322,0.304,0.285,0.269,0.251]
|
COD
|
2243389
|
C16H18N2O5V
|
data_[V4H72C64N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [9.1930]
_cell_length_b [13.5080]
_cell_length_c [13.3651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VH18C16N2O5]
_chemical_formula_sum '[V4 H72 C64 N8 O20]'
_cell_volume [1639.0959]
_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
[
V V0 4 0.0000 0.3911 0.7500 1.0
H H1 8 0.0730 0.1690 0.0441 1.0
H H2 8 0.0903 0.0526 0.0272 1.0
H H3 8 0.1214 0.1290 0.9415 1.0
H H4 8 0.1238 0.4112 0.4075 1.0
H H5 8 0.1305 0.3860 0.0690 1.0
H H6 8 0.1537 0.2972 0.4363 1.0
H H7 8 0.2095 0.1979 0.7341 1.0
H H8 8 0.2167 0.0257 0.7341 1.0
H H9 8 0.2458 0.1185 0.5037 1.0
C C10 8 0.0500 0.3715 0.5387 1.0
C C11 8 0.1013 0.3788 0.9980 1.0
C C12 8 0.1225 0.1622 0.7408 1.0
C C13 8 0.1281 0.0596 0.7405 1.0
C C14 8 0.1295 0.1181 0.0147 1.0
C C15 8 0.1545 0.3648 0.4632 1.0
C C16 8 0.2115 0.3761 0.9374 1.0
C C17 4 0.0000 0.0074 0.7500 1.0
C C18 4 0.0000 0.0999 0.2500 1.0
N N19 4 0.0000 0.1844 0.2500 1.0
N N20 4 0.0000 0.2133 0.7500 1.0
O O21 8 0.1060 0.3681 0.6319 1.0
O O22 8 0.1895 0.3696 0.8410 1.0
O O23 4 0.0000 0.4901 0.2500 1.0
]
|
[0.536,0.3,0.58,0.428,0.857,0.319,0.618,0.374,0.615,0.285,0.834,0.164,0.499,0.262,0.793,0.717,0.753,0.282,0.483,0.382,1.0,0.731,0.439,0.295,0.274,0.266,0.257,0.256,0.239,0.224,0.215,0.215,0.214,0.203,0.198,0.187,0.185,0.183,0.178,0.177]
|
COD
|
2234975
|
C34H36CoN6O8S2
|
data_[Co2H72C68S4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [11.2190]
_cell_length_b [14.3742]
_cell_length_c [12.0189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CoH36C34S2(N3O4)2]
_chemical_formula_sum '[Co2 H72 C68 S4 N12 O16]'
_cell_volume [1926.0252]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.4169 0.4287 0.2907 1.0
H H1 2 0.0193 0.9093 0.8922 1.0
H H2 2 0.0256 0.0733 0.4857 0.3
H H3 2 0.0361 0.6923 0.8118 1.0
H H4 2 0.0569 0.8887 0.3183 1.0
H H5 2 0.0604 0.0470 0.5706 0.7
H H6 2 0.0629 0.7093 0.9410 1.0
H H7 2 0.0654 0.5533 0.9108 1.0
H H8 2 0.0793 0.6657 0.2042 1.0
H H9 2 0.0812 0.8549 0.1989 1.0
H H10 2 0.0854 0.1455 0.4109 0.3
H H11 2 0.0861 0.0699 0.4480 0.7
H H12 2 0.0919 0.9608 0.2296 1.0
H H13 2 0.0961 0.1992 0.6258 0.7
H H14 2 0.1293 0.9133 0.6826 1.0
H H15 2 0.1395 0.2019 0.6219 0.3
H H16 2 0.1421 0.2239 0.5099 0.7
H H17 2 0.1632 0.4607 0.6157 1.0
H H18 2 0.1641 0.7247 0.8629 1.0
H H19 2 0.1674 0.0951 0.6211 0.3
H H20 2 0.1700 0.3600 0.1699 1.0
H H21 2 0.1701 0.3339 0.9335 1.0
H H22 2 0.1914 0.0697 0.5454 0.7
H H23 2 0.1965 0.5855 0.9525 1.0
H H24 2 0.2091 0.3222 0.8131 1.0
H H25 2 0.2186 0.4074 0.4476 1.0
H H26 2 0.2308 0.1628 0.5440 0.3
H H27 2 0.2439 0.8225 0.3250 1.0
H H28 2 0.2534 0.9275 0.3600 1.0
H H29 2 0.2635 0.7110 0.5076 1.0
H H30 2 0.2666 0.6082 0.2638 1.0
H H31 2 0.2731 0.1957 0.9878 1.0
H H32 2 0.3019 0.1828 0.8634 1.0
H H33 2 0.3059 0.3409 0.9151 1.0
H H34 2 0.3196 0.9659 0.7340 1.0
H H35 2 0.4058 0.7262 0.9936 1.0
H H36 2 0.4276 0.9927 0.0873 1.0
H H37 2 0.4526 0.7719 0.5597 1.0
H H38 2 0.4649 0.5206 0.0620 1.0
H H39 2 0.4659 0.0202 0.4875 1.0
H H40 2 0.4885 0.2625 0.1525 1.0
H H41 2 0.4902 0.5694 0.6824 1.0
C C42 2 0.0068 0.5447 0.1526 1.0
C C43 2 0.0371 0.4514 0.1404 1.0
C C44 2 0.0471 0.7781 0.5559 1.0
C C45 2 0.0560 0.1360 0.4830 0.3
C C46 2 0.0870 0.1860 0.5460 0.7
C C47 2 0.0947 0.6025 0.1971 1.0
C C48 2 0.0957 0.6875 0.8753 1.0
C C49 2 0.1044 0.8986 0.2577 1.0
C C50 2 0.1080 0.0840 0.5260 0.7
C C51 2 0.1169 0.0775 0.8824 1.0
C C52 2 0.1327 0.5898 0.8912 1.0
C C53 2 0.1515 0.4226 0.1774 1.0
C C54 2 0.1580 0.1500 0.5760 0.3
C C55 2 0.1765 0.8071 0.5903 1.0
C C56 2 0.1943 0.8830 0.6570 1.0
C C57 2 0.2082 0.5672 0.2323 1.0
C C58 2 0.2313 0.3104 0.8913 1.0
C C59 2 0.2314 0.8856 0.2978 1.0
C C60 2 0.2393 0.4734 0.5958 1.0
C C61 2 0.2449 0.2085 0.9100 1.0
C C62 2 0.2728 0.4426 0.4944 1.0
C C63 2 0.2733 0.7636 0.5528 1.0
C C64 2 0.2895 0.5621 0.7750 1.0
C C65 2 0.3064 0.2267 0.2801 1.0
C C66 2 0.3084 0.9149 0.6864 1.0
C C67 2 0.3204 0.5229 0.6662 1.0
C C68 2 0.3216 0.8337 0.1399 1.0
C C69 2 0.3863 0.8007 0.5847 1.0
C C70 2 0.3999 0.8566 0.0539 1.0
C C71 2 0.4292 0.7873 0.9829 1.0
C C72 2 0.4324 0.5384 0.6346 1.0
C C73 2 0.4421 0.9448 0.0386 1.0
C C74 2 0.4582 0.5081 0.5332 1.0
C C75 2 0.4810 0.1359 0.6942 1.0
C C76 2 0.4928 0.4607 0.0515 1.0
C C77 2 0.4935 0.8098 0.8958 1.0
S S78 2 0.2556 0.1263 0.2389 1.0
S S79 2 0.4372 0.2403 0.6616 1.0
N N80 2 0.2373 0.4792 0.2233 1.0
N N81 2 0.3460 0.2991 0.3050 1.0
N N82 2 0.3800 0.4617 0.4615 1.0
N N83 2 0.4039 0.8757 0.6494 1.0
N N84 2 0.4685 0.3954 0.1232 1.0
N N85 2 0.4864 0.5617 0.2819 1.0
O O86 2 0.0350 0.3214 0.4168 1.0
O O87 2 0.0394 0.7026 0.5033 1.0
O O88 2 0.1268 0.1682 0.8805 1.0
O O89 2 0.1750 0.5513 0.7882 1.0
O O90 2 0.1984 0.0241 0.9086 1.0
O O91 2 0.2709 0.7603 0.1435 1.0
O O92 2 0.3082 0.9031 0.2104 1.0
O O93 2 0.3614 0.5993 0.8411 1.0
]
|
[0.224,0.215,0.199,0.254,0.232,0.246,0.273,0.303,0.224,0.319,0.306,0.196,0.337,0.178,0.306,0.263,0.191,0.401,0.289,0.384,1.0,0.231,0.228,0.169,0.166,0.16,0.156,0.148,0.145,0.141,0.137,0.136,0.132,0.128,0.126,0.123,0.116,0.113,0.111,0.11]
|
COD
|
2207130
|
C15H22N2O4
|
data_[H88C60N8O16]
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 [Cc]
_cell_length_a [9.0708]
_cell_length_b [15.9970]
_cell_length_c [12.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H22C15(NO2)2]
_chemical_formula_sum '[H88 C60 N8 O16]'
_cell_volume [1637.8229]
_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 0.0012 0.4016 0.4387 1.0
H H1 4 0.0104 0.0299 0.9037 1.0
H H2 4 0.0160 0.2890 0.6214 1.0
H H3 4 0.0182 0.1958 0.6621 1.0
H H4 4 0.0208 0.4366 0.7427 1.0
H H5 4 0.0385 0.1616 0.1979 1.0
H H6 4 0.0395 0.3871 0.8587 1.0
H H7 4 0.0981 0.2009 0.9687 1.0
H H8 4 0.1756 0.4549 0.3575 1.0
H H9 4 0.1874 0.4032 0.8238 1.0
H H10 4 0.1982 0.0326 0.5629 1.0
H H11 4 0.2204 0.7830 0.4070 1.0
H H12 4 0.2497 0.3166 0.0573 1.0
H H13 4 0.2500 0.1451 0.0006 1.0
H H14 4 0.2687 0.2847 0.4187 1.0
H H15 4 0.3325 0.2261 0.6015 1.0
H H16 4 0.3761 0.4652 0.2007 1.0
H H17 4 0.3842 0.8635 0.1535 1.0
H H18 4 0.4032 0.0586 0.8156 1.0
H H19 4 0.4228 0.9897 0.4328 1.0
H H20 4 0.4616 0.8228 0.0698 1.0
H H21 4 0.4843 0.2835 0.0286 1.0
C C22 4 0.0078 0.0584 0.2830 1.0
C C23 4 0.0550 0.0207 0.3941 1.0
C C24 4 0.0722 0.1351 0.2711 1.0
C C25 4 0.0892 0.4261 0.8230 1.0
C C26 4 0.1202 0.4937 0.3916 1.0
C C27 4 0.1680 0.0584 0.4893 1.0
C C28 4 0.1872 0.1722 0.3686 1.0
C C29 4 0.2083 0.7996 0.4794 1.0
C C30 4 0.2387 0.8659 0.9797 1.0
C C31 4 0.2811 0.2848 0.2666 1.0
C C32 4 0.2966 0.2607 0.0769 1.0
C C33 4 0.3151 0.4545 0.5783 1.0
C C34 4 0.3658 0.8281 0.0858 1.0
C C35 4 0.4691 0.2652 0.0992 1.0
C C36 4 0.4738 0.9530 0.3950 1.0
N N37 4 0.2491 0.2524 0.3582 1.0
N N38 4 0.3956 0.4839 0.6875 1.0
O O39 4 0.2224 0.4848 0.0115 1.0
O O40 4 0.2717 0.2295 0.1821 1.0
O O41 4 0.3179 0.3577 0.2643 1.0
O O42 4 0.3239 0.3846 0.5431 1.0
]
|
[0.363,0.363,0.472,0.512,0.354,0.363,0.749,0.491,0.264,0.264,0.132,0.219,0.444,0.264,0.504,0.305,0.47,0.506,0.397,0.688,1.0,0.981,0.42,0.375,0.375,0.353,0.319,0.308,0.287,0.283,0.267,0.265,0.255,0.249,0.219,0.206,0.202,0.199,0.196,0.185]
|
COD
|
2210579
|
C12H48N12Ni2Se6Sn2
|
data_[Ni8Sn8H192C48Se24N48.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.9367]
_cell_length_b [19.2389]
_cell_length_c [15.2885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NiSnH24C6(SeN2)3]
_chemical_formula_sum '[Ni8 Sn8 H192 C48 Se24 N48.0]'
_cell_volume [3510.9884]
_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 8 0.1255 0.6444 0.4172 1.0
Sn Sn1 8 0.0793 0.5699 0.0438 1.0
H H2 8 0.0024 0.1709 0.2133 0.83
H H3 8 0.0036 0.0844 0.9766 0.17
H H4 8 0.0078 0.0404 0.0914 0.83
H H5 8 0.0092 0.2409 0.0298 0.17
H H6 8 0.0206 0.7047 0.5448 0.83
H H7 8 0.0213 0.2405 0.2084 0.17
H H8 8 0.0236 0.6032 0.2757 0.17
H H9 8 0.0256 0.2188 0.6013 0.83
H H10 8 0.0347 0.1378 0.9686 0.83
H H11 8 0.0360 0.0712 0.1510 0.17
H H12 8 0.0365 0.2162 0.7038 0.83
H H13 8 0.0383 0.1945 0.6474 0.17
H H14 8 0.0506 0.5351 0.2714 0.83
H H15 8 0.0520 0.6698 0.6151 0.17
H H16 8 0.0730 0.1734 0.1354 0.83
H H17 8 0.0730 0.6476 0.6631 0.83
H H18 8 0.0731 0.0102 0.7657 0.17
H H19 8 0.0760 0.1939 0.0838 0.17
H H20 8 0.0887 0.5789 0.6089 0.83
H H21 8 0.0900 0.5990 0.6584 0.17
H H22 8 0.0947 0.0343 0.8137 0.83
H H23 8 0.0949 0.0133 0.8672 0.17
H H24 8 0.0973 0.5143 0.4447 0.83
H H25 8 0.1037 0.5485 0.5281 0.17
H H26 8 0.1349 0.6685 0.8391 0.83
H H27 8 0.1370 0.6820 0.7944 0.17
H H28 8 0.1557 0.7355 0.7824 0.83
H H29 8 0.1558 0.7034 0.8930 0.17
H H30 8 0.1571 0.6999 0.2593 0.17
H H31 8 0.1703 0.7292 0.9631 0.83
H H32 8 0.1805 0.0965 0.3799 0.17
H H33 8 0.1820 0.1333 0.4901 0.83
H H34 8 0.1951 0.6356 0.2573 0.83
H H35 8 0.1970 0.7421 0.5230 0.17
H H36 8 0.2026 0.2058 0.4911 0.17
H H37 8 0.2056 0.1301 0.3127 0.83
H H38 8 0.2236 0.5712 0.2508 0.17
H H39 8 0.2304 0.6963 0.5942 0.83
H H40 8 0.2317 0.0176 0.3415 0.83
H H41 8 0.2345 0.5013 0.7863 0.17
H H42 8 0.2350 0.1262 0.6402 0.83
H H43 8 0.2362 0.1051 0.5820 0.17
H H44 8 0.2386 0.0421 0.4290 0.17
H H45 8 0.2396 0.2491 0.4042 0.83
H H46 8 0.2418 0.5240 0.2410 0.83
H H47 8 0.2434 0.0698 0.5112 0.83
H H48 8 0.2441 0.2190 0.3112 0.17
H H49 8 0.2493 0.6684 0.6462 0.17
Se Se50 8 0.0018 0.0440 0.6089 1.0
Se Se51 8 0.0040 0.1736 0.3864 1.0
C C52 8 0.0048 0.7367 0.8444 1.0
C C53 8 0.0985 0.6289 0.6077 1.0
C C54 8 0.1000 0.5160 0.3157 1.0
C C55 8 0.1255 0.7185 0.8373 1.0
Se Se56 8 0.2150 0.0781 0.0413 1.0
C C57 8 0.2184 0.5386 0.2989 1.0
C C58 8 0.2196 0.6463 0.5941 1.0
N N59 8 0.0101 0.2164 0.0800 0.17
N N60 8 0.0322 0.5812 0.3272 0.17
N N61 8 0.0710 0.5907 0.5267 0.17
N N62 8 0.1808 0.7147 0.3120 0.17
N N63 8 0.2265 0.7003 0.5101 0.17
N N64 8 0.2461 0.0740 0.3864 0.17
N N65 8 0.0065 0.1863 0.1579 0.83
N N66 8 0.0323 0.6591 0.5353 0.83
N N67 8 0.0672 0.5416 0.4030 0.83
N N68 8 0.1859 0.7483 0.4129 0.83
N N69 8 0.2231 0.6158 0.3059 0.83
N N70 8 0.2487 0.1164 0.5074 0.83
]
|
[0.636,0.165,0.469,0.451,0.415,0.302,0.357,0.129,0.269,0.216,0.587,0.514,0.578,0.459,0.521,0.258,0.138,0.23,0.431,0.541,1.0,0.938,0.618,0.525,0.513,0.496,0.492,0.449,0.424,0.416,0.4,0.373,0.366,0.361,0.343,0.34,0.339,0.332,0.33,0.325]
|
COD
|
2011525
|
C16H12
|
data_[H48C64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3213]
_cell_length_b [13.6798]
_cell_length_c [8.8957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4]
_chemical_formula_sum '[H48 C64]'
_cell_volume [1069.4769]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0362 0.7201 0.3465 1.0
H H1 4 0.0618 0.0853 0.4200 1.0
H H2 4 0.1818 0.5139 0.2264 1.0
H H3 4 0.2028 0.2375 0.6619 1.0
H H4 4 0.2284 0.7129 0.1544 1.0
H H5 4 0.2292 0.6710 0.9763 1.0
H H6 4 0.3070 0.6119 0.6378 1.0
H H7 4 0.3270 0.0978 0.4729 1.0
H H8 4 0.4193 0.6637 0.4283 1.0
H H9 4 0.4304 0.0569 0.8755 1.0
H H10 4 0.4481 0.0015 0.3274 1.0
H H11 4 0.4669 0.2358 0.7178 1.0
C C12 4 0.0070 0.6525 0.5492 1.0
C C13 4 0.0233 0.5234 0.7476 1.0
C C14 4 0.0780 0.7208 0.4651 1.0
C C15 4 0.0957 0.5852 0.6633 1.0
C C16 4 0.1138 0.0436 0.3642 1.0
C C17 4 0.1336 0.0295 0.7852 1.0
C C18 4 0.1525 0.1556 0.9857 1.0
C C19 4 0.1879 0.7164 0.0369 1.0
C C20 4 0.2228 0.0935 0.9001 1.0
C C21 4 0.2486 0.2199 0.1031 1.0
C C22 4 0.2564 0.5734 0.6973 1.0
C C23 4 0.2663 0.0508 0.3942 1.0
C C24 4 0.3382 0.5081 0.8085 1.0
C C25 4 0.3840 0.0991 0.9346 1.0
C C26 4 0.4023 0.2216 0.1344 1.0
C C27 4 0.4710 0.1607 0.0486 1.0
]
|
[0.26,0.369,0.267,0.347,0.745,0.628,0.351,0.462,0.714,0.228,0.48,0.807,0.133,0.46,0.525,0.891,0.117,0.196,0.293,0.591,1.0,0.836,0.629,0.53,0.234,0.233,0.206,0.205,0.17,0.152,0.144,0.142,0.138,0.132,0.129,0.119,0.118,0.116,0.112,0.105]
|
COD
|
2223279
|
C46H34N6O
|
data_[H136C184N24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2530]
_cell_length_b [18.6920]
_cell_length_c [17.7630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H34C46N6O]
_chemical_formula_sum '[H136 C184 N24 O4]'
_cell_volume [3660.2378]
_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 0.0202 0.6451 0.8309 1.0
H H1 4 0.0246 0.1122 0.1759 1.0
H H2 4 0.0404 0.1429 0.9388 1.0
H H3 4 0.0508 0.6950 0.4140 1.0
H H4 4 0.0700 0.1911 0.1919 1.0
H H5 4 0.0754 0.5380 0.4738 1.0
H H6 4 0.0788 0.7300 0.6340 1.0
H H7 4 0.0821 0.6704 0.0072 1.0
H H8 4 0.0829 0.1122 0.4161 1.0
H H9 4 0.0937 0.5067 0.8854 1.0
H H10 4 0.1105 0.7293 0.7652 1.0
H H11 4 0.1433 0.1971 0.5830 1.0
H H12 4 0.1492 0.1359 0.1572 1.0
H H13 4 0.1522 0.5678 0.0743 1.0
H H14 4 0.1557 0.5473 0.6044 1.0
H H15 4 0.2053 0.6181 0.3867 1.0
H H16 4 0.2184 0.2061 0.0283 1.0
H H17 4 0.2223 0.1947 0.3870 1.0
H H18 4 0.2483 0.5496 0.8298 1.0
H H19 4 0.2692 0.1057 0.6337 1.0
H H20 4 0.2778 0.2347 0.7765 1.0
H H21 4 0.3284 0.1156 0.7930 1.0
H H22 4 0.3325 0.6687 0.6103 1.0
H H23 4 0.3347 0.0077 0.1559 1.0
H H24 4 0.3428 0.5246 0.0747 1.0
H H25 4 0.3536 0.5160 0.2295 1.0
H H26 4 0.3625 0.0760 0.9475 1.0
H H27 4 0.3825 0.7112 0.1235 1.0
H H28 4 0.4216 0.2024 0.0199 1.0
H H29 4 0.4424 0.0649 0.0778 1.0
H H30 4 0.4736 0.5826 0.0089 1.0
H H31 4 0.4748 0.7110 0.3038 1.0
H H32 4 0.4751 0.1114 0.6341 1.0
H H33 4 0.4781 0.5829 0.6525 1.0
C C34 4 0.0080 0.6443 0.7776 1.0
C C35 4 0.0282 0.1433 0.8854 1.0
C C36 4 0.0426 0.6946 0.6584 1.0
C C37 4 0.0609 0.6945 0.7378 1.0
C C38 4 0.0648 0.0921 0.7654 1.0
C C39 4 0.0678 0.1509 0.1581 1.0
C C40 4 0.0799 0.0925 0.8449 1.0
C C41 4 0.1447 0.0969 0.3922 1.0
C C42 4 0.1486 0.5159 0.4948 1.0
C C43 4 0.1520 0.0247 0.3744 1.0
C C44 4 0.1596 0.6531 0.0072 1.0
C C45 4 0.1821 0.0036 0.8052 1.0
C C46 4 0.1971 0.5216 0.5729 1.0
C C47 4 0.2020 0.5921 0.0470 1.0
C C48 4 0.2091 0.0222 0.9495 1.0
C C49 4 0.2254 0.1992 0.5815 1.0
C C50 4 0.2271 0.1464 0.3753 1.0
C C51 4 0.2366 0.6880 0.9669 1.0
C C52 4 0.2431 0.5012 0.8409 1.0
C C53 4 0.2607 0.6171 0.3542 1.0
C C54 4 0.2650 0.5577 0.3075 1.0
C C55 4 0.2700 0.2433 0.0484 1.0
C C56 4 0.3007 0.1450 0.6123 1.0
C C57 4 0.3042 0.0100 0.1033 1.0
C C58 4 0.3170 0.1200 0.3401 1.0
C C59 4 0.3173 0.5661 0.0473 1.0
C C60 4 0.3196 0.0518 0.9792 1.0
C C61 4 0.3218 0.7375 0.4010 1.0
C C62 4 0.3274 0.0478 0.3241 1.0
C C63 4 0.3380 0.6753 0.3529 1.0
C C64 4 0.3503 0.5556 0.2608 1.0
C C65 4 0.3520 0.6609 0.9676 1.0
C C66 4 0.3565 0.2214 0.7994 1.0
C C67 4 0.3670 0.0451 0.0571 1.0
C C68 4 0.3868 0.1506 0.8091 1.0
C C69 4 0.3918 0.2402 0.0447 1.0
C C70 4 0.3958 0.5998 0.0081 1.0
C C71 4 0.4110 0.6824 0.6329 1.0
C C72 4 0.4231 0.6724 0.3054 1.0
C C73 4 0.4234 0.1478 0.6120 1.0
C C74 4 0.4310 0.6119 0.2602 1.0
C C75 4 0.4402 0.7461 0.1411 1.0
C C76 4 0.4431 0.2273 0.3239 1.0
C C77 4 0.4677 0.2060 0.5781 1.0
C C78 4 0.4716 0.1004 0.2824 1.0
C C79 4 0.4982 0.6311 0.6581 1.0
N N80 4 0.1301 0.0361 0.7413 1.0
N N81 4 0.1549 0.0341 0.8700 1.0
N N82 4 0.2194 0.7489 0.4244 1.0
N N83 4 0.4060 0.7091 0.9250 1.0
N N84 4 0.4110 0.1536 0.3132 1.0
N N85 4 0.4254 0.0365 0.2887 1.0
O O86 4 0.0088 0.1705 0.0836 1.0
]
|
[0.223,0.227,0.218,0.229,0.229,0.138,0.232,0.277,0.207,0.272,0.2,0.23,0.28,0.317,0.24,0.338,0.264,0.178,0.367,0.345,1.0,0.506,0.434,0.354,0.298,0.292,0.275,0.252,0.222,0.218,0.205,0.204,0.202,0.199,0.183,0.173,0.162,0.142,0.141,0.134]
|
COD
|
2018605
|
C8H6Br2CdN4
|
data_[Cd4H24C32Br8N16]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.7549]
_cell_length_b [11.9619]
_cell_length_c [7.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CdH6C8(BrN2)2]
_chemical_formula_sum '[Cd4 H24 C32 Br8 N16]'
_cell_volume [1106.4675]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0109 0.7500 1.0
H H1 8 0.0871 0.3413 0.2500 1.0
H H2 8 0.0908 0.3231 0.7500 1.0
H H3 8 0.2136 0.1630 0.2500 1.0
C C4 8 0.0623 0.4910 0.7500 1.0
C C5 8 0.1262 0.3935 0.7500 1.0
C C6 8 0.1270 0.4094 0.2500 1.0
C C7 8 0.2430 0.4031 0.7500 1.0
Br Br8 8 0.0000 0.1610 0.0078 1.0
N N9 8 0.2021 0.0001 0.2500 1.0
N N10 8 0.2389 0.4047 0.2500 1.0
]
|
[0.479,0.512,0.338,0.453,0.796,0.251,0.807,0.664,0.605,0.398,0.587,0.743,0.722,0.945,0.799,0.625,0.547,0.772,0.98,0.543,1.0,0.88,0.769,0.751,0.676,0.638,0.626,0.532,0.518,0.511,0.504,0.492,0.465,0.428,0.402,0.363,0.344,0.338,0.336,0.329]
|
COD
|
2226522
|
C12H36N3O15S6Tl
|
data_[Tl3H108C36S18N9O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.7207]
_cell_length_b [11.7207]
_cell_length_c [19.2090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TlH36C12S6(NO5)3]
_chemical_formula_sum '[Tl3 H108 C36 S18 N9 O45]'
_cell_volume [2285.2962]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 3 0.0000 0.0000 0.0000 1.0
H H1 18 0.0005 0.7684 0.8022 1.0
H H2 18 0.0175 0.2078 0.3843 1.0
H H3 18 0.0197 0.6253 0.9701 1.0
H H4 18 0.0221 0.7384 0.4848 1.0
H H5 18 0.0302 0.4057 0.4884 1.0
H H6 18 0.0459 0.7645 0.6807 1.0
C C7 18 0.0110 0.2970 0.1641 1.0
C C8 18 0.0117 0.7354 0.6347 1.0
S S9 18 0.0636 0.4707 0.7525 1.0
N N10 6 0.0000 0.0000 0.2520 1.0
N N11 6 0.0000 0.0000 0.4806 0.5
O O12 18 0.0035 0.8951 0.2526 1.0
O O13 18 0.0081 0.9001 0.4746 0.5
O O14 18 0.0419 0.8632 0.9396 1.0
]
|
[0.464,0.62,0.411,0.987,0.899,0.332,0.907,0.479,0.324,0.74,0.62,0.719,0.744,0.411,0.201,0.65,0.228,0.979,0.81,0.906,1.0,0.703,0.643,0.496,0.484,0.477,0.463,0.453,0.442,0.44,0.413,0.375,0.372,0.372,0.371,0.362,0.358,0.32,0.318,0.315]
|
COD
|
2233155
|
C12H14N2OS
|
data_[H56C48S4N8O4]
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 [10.3666]
_cell_length_b [14.6008]
_cell_length_c [7.8240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C12SN2O]
_chemical_formula_sum '[H56 C48 S4 N8 O4]'
_cell_volume [1171.4023]
_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 0.0028 0.0489 0.6211 1.0
H H1 4 0.0059 0.5732 0.6841 1.0
H H2 4 0.1201 0.2472 0.3911 1.0
H H3 4 0.1726 0.0383 0.3379 1.0
H H4 4 0.2210 0.5341 0.7111 1.0
H H5 4 0.2228 0.1397 0.0651 1.0
H H6 4 0.2236 0.7035 0.0600 1.0
H H7 4 0.2434 0.5497 0.0775 1.0
H H8 4 0.2807 0.7079 0.8838 1.0
H H9 4 0.3556 0.5670 0.9649 1.0
H H10 4 0.3700 0.6399 0.6139 1.0
H H11 4 0.3896 0.6044 0.3310 1.0
H H12 4 0.4074 0.1019 0.2580 1.0
H H13 4 0.4459 0.1705 0.6887 1.0
C C14 4 0.0215 0.7450 0.8062 1.0
C C15 4 0.0519 0.5755 0.8013 1.0
C C16 4 0.1820 0.5265 0.8156 1.0
C C17 4 0.1988 0.1806 0.7285 1.0
C C18 4 0.2229 0.6745 0.9484 1.0
C C19 4 0.2631 0.5742 0.9690 1.0
C C20 4 0.3042 0.1390 0.0288 1.0
C C21 4 0.3161 0.1598 0.8581 1.0
C C22 4 0.4150 0.1171 0.1445 1.0
C C23 4 0.4383 0.1584 0.8035 1.0
C C24 4 0.4520 0.6390 0.5789 1.0
C C25 4 0.4637 0.6180 0.4092 1.0
S S26 4 0.0755 0.6480 0.3469 1.0
N N27 4 0.0896 0.6705 0.8523 1.0
N N28 4 0.1034 0.2298 0.7891 1.0
O O29 4 0.1904 0.1542 0.5783 1.0
]
|
[0.289,0.389,0.185,0.541,0.307,0.165,0.2,0.192,0.423,0.686,0.595,0.375,0.378,0.127,0.305,0.41,0.412,0.546,0.6,0.687,1.0,0.879,0.739,0.589,0.493,0.433,0.407,0.351,0.32,0.298,0.278,0.275,0.271,0.261,0.248,0.242,0.212,0.199,0.192,0.188]
|
COD
|
2108708
|
C5H3N7
|
data_[H24C40N56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9180]
_cell_length_b [18.2230]
_cell_length_c [8.8970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C5N7]
_chemical_formula_sum '[H24 C40 N56]'
_cell_volume [1279.6105]
_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 0.0413 0.1291 0.2164 1.0
H H1 4 0.1097 0.7185 0.4240 1.0
H H2 4 0.1805 0.0490 0.9402 1.0
H H3 4 0.3682 0.1708 0.0194 1.0
H H4 4 0.3692 0.0514 0.5828 1.0
H H5 4 0.4830 0.6417 0.7905 1.0
C C6 4 0.0100 0.1930 0.6870 1.0
C C7 4 0.0270 0.7312 0.3480 1.0
C C8 4 0.0630 0.1788 0.2330 1.0
C C9 4 0.1900 0.2028 0.3430 1.0
C C10 4 0.2180 0.0059 0.9880 1.0
C C11 4 0.3280 0.2155 0.9810 1.0
C C12 4 0.3550 0.5725 0.6350 1.0
C C13 4 0.4420 0.0402 0.6670 1.0
C C14 4 0.4590 0.5350 0.2180 1.0
C C15 4 0.4700 0.5929 0.7610 1.0
N N16 4 0.0570 0.5159 0.8540 1.0
N N17 4 0.0740 0.5774 0.8620 1.0
N N18 4 0.0950 0.6436 0.8970 1.0
N N19 4 0.1190 0.1676 0.7910 1.0
N N20 4 0.1600 0.5591 0.4570 1.0
N N21 4 0.2120 0.2228 0.8650 1.0
N N22 4 0.2490 0.6099 0.5430 1.0
N N23 4 0.2840 0.1678 0.4510 1.0
N N24 4 0.3430 0.0011 0.1000 1.0
N N25 4 0.3480 0.5851 0.1430 1.0
N N26 4 0.3690 0.6497 0.1800 1.0
N N27 4 0.3720 0.7103 0.2070 1.0
N N28 4 0.3770 0.2199 0.5340 1.0
N N29 4 0.4370 0.0576 0.1710 1.0
]
|
[0.369,0.288,0.205,0.311,0.34,0.27,0.273,0.546,0.452,0.857,0.878,0.978,0.405,0.373,0.723,0.333,0.489,0.663,0.694,0.561,1.0,0.437,0.292,0.287,0.252,0.225,0.2,0.182,0.167,0.161,0.156,0.155,0.144,0.117,0.112,0.1,0.099,0.096,0.093,0.09]
|
COD
|
2231238
|
C8H7ClN4
|
data_[H28C32N16Cl4]
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 [14.6540]
_cell_length_b [4.9321]
_cell_length_c [12.6880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8N4Cl]
_chemical_formula_sum '[H28 C32 N16 Cl4]'
_cell_volume [883.1150]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0343 0.2408 0.3810 1.0
H H1 4 0.1887 0.6112 0.3100 1.0
H H2 4 0.1891 0.6638 0.0768 1.0
H H3 4 0.2059 0.0694 0.9149 1.0
H H4 4 0.2911 0.1550 0.6791 1.0
H H5 4 0.3259 0.6203 0.8446 1.0
H H6 4 0.4292 0.1943 0.4473 1.0
C C7 4 0.0809 0.6296 0.3809 1.0
C C8 4 0.1831 0.6062 0.3844 1.0
C C9 4 0.2373 0.5923 0.0503 1.0
C C10 4 0.2467 0.6773 0.9500 1.0
C C11 4 0.2985 0.0978 0.6120 1.0
C C12 4 0.3190 0.5667 0.9123 1.0
C C13 4 0.3704 0.2010 0.5732 1.0
C C14 4 0.3809 0.1219 0.4735 1.0
N N15 4 0.0230 0.0797 0.8767 1.0
N N16 4 0.0303 0.6471 0.8739 1.0
N N17 4 0.0606 0.2269 0.6358 1.0
N N18 4 0.0657 0.0115 0.1346 1.0
Cl Cl19 4 0.4474 0.0617 0.1521 1.0
]
|
[0.28,0.429,0.423,0.179,0.634,0.244,0.498,0.346,0.701,0.639,0.598,0.498,0.692,0.655,0.477,0.627,0.621,0.139,0.413,0.722,1.0,0.502,0.469,0.447,0.349,0.322,0.283,0.277,0.252,0.236,0.221,0.194,0.19,0.188,0.18,0.18,0.178,0.146,0.127,0.108]
|
COD
|
2239818
|
C4H34As6N12O34V4
|
data_[V4As6H30C4N12O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0403]
_cell_length_b [11.0199]
_cell_length_c [11.9806]
_cell_angle_alpha [114.8920]
_cell_angle_beta [94.6960]
_cell_angle_gamma [111.7510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2As3H15C2N6O17]
_chemical_formula_sum '[V4 As6 H30 C4 N12 O34]'
_cell_volume [1071.3930]
_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
[
V V0 2 0.0503 0.5077 0.7492 1.0
V V1 2 0.2684 0.4628 0.5761 1.0
As As2 2 0.0816 0.6980 0.5589 1.0
As As3 2 0.2616 0.4623 0.3024 1.0
As As4 2 0.3907 0.7771 0.8419 1.0
H H5 2 0.0112 0.0134 0.7435 1.0
H H6 2 0.0254 0.2818 0.0147 1.0
H H7 2 0.0945 0.2540 0.9067 1.0
H H8 2 0.1106 0.1120 0.2525 1.0
H H9 2 0.1589 0.9081 0.9814 1.0
H H10 2 0.2146 0.0646 0.0869 1.0
H H11 2 0.2393 0.8320 0.3841 1.0
H H12 2 0.2710 0.8969 0.7234 1.0
H H13 2 0.2956 0.0363 0.5771 1.0
H H14 2 0.3041 0.8518 0.2820 1.0
H H15 2 0.3967 0.1882 0.5999 1.0
H H16 2 0.4043 0.3389 0.2643 1.0
H H17 2 0.4440 0.0951 0.9482 1.0
H H18 2 0.4611 0.0834 0.3182 1.0
H H19 2 0.4998 0.2169 0.4449 1.0
C C20 2 0.0578 0.9232 0.1104 1.0
C C21 2 0.3641 0.0343 0.4346 1.0
N N22 2 0.0309 0.2208 0.9432 1.0
N N23 2 0.0517 0.0180 0.2187 1.0
N N24 2 0.1550 0.9708 0.0529 1.0
N N25 2 0.2946 0.8895 0.3582 1.0
N N26 2 0.3506 0.0929 0.5503 1.0
N N27 2 0.4520 0.1219 0.3945 1.0
O O28 2 0.0098 0.4435 0.8461 1.0
O O29 2 0.0630 0.1080 0.6310 0.297
O O30 2 0.0827 0.3893 0.2240 1.0
O O31 2 0.0880 0.3108 0.4329 1.0
O O32 2 0.1059 0.6626 0.4137 1.0
O O33 2 0.1265 0.6002 0.6171 1.0
O O34 2 0.1882 0.4284 0.6880 1.0
O O35 2 0.2016 0.8848 0.6550 1.0
O O36 2 0.2301 0.7032 0.8748 1.0
O O37 2 0.2659 0.6592 0.0977 1.0
O O38 2 0.2976 0.3108 0.2403 1.0
O O39 2 0.3215 0.5543 0.4605 1.0
O O40 2 0.3661 0.3738 0.5506 1.0
O O41 2 0.3741 0.5860 0.2582 1.0
O O42 2 0.4138 0.9295 0.8315 1.0
O O43 2 0.4243 0.6617 0.7138 1.0
O O44 2 0.4665 0.1734 0.0345 1.0
O O45 2 0.2417 0.2587 0.7880 0.703
]
|
[0.25,0.104,0.289,0.11,0.315,0.339,0.331,0.34,0.598,0.648,0.316,0.577,0.299,0.419,0.649,0.616,0.393,0.325,0.345,0.669,1.0,0.97,0.855,0.798,0.794,0.778,0.773,0.604,0.585,0.585,0.584,0.577,0.569,0.569,0.517,0.487,0.487,0.487,0.486,0.485]
|
COD
|
2016329
|
C14H28CoN2O12
|
data_[Co1H28C14N2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0284]
_cell_length_b [7.3655]
_cell_length_c [11.4912]
_cell_angle_alpha [86.8290]
_cell_angle_beta [78.7460]
_cell_angle_gamma [65.3570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH28C14(NO6)2]
_chemical_formula_sum '[Co1 H28 C14 N2 O12]'
_cell_volume [530.0706]
_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 0.5000 0.5000 1.0
H H1 2 0.0301 0.7649 0.0346 1.0
H H2 2 0.0580 0.9700 0.2530 1.0
H H3 2 0.0820 0.1360 0.1935 1.0
H H4 2 0.1360 0.1530 0.3900 1.0
H H5 2 0.2230 0.1030 0.4783 1.0
H H6 2 0.2410 0.6100 0.3560 1.0
H H7 2 0.2440 0.8310 0.6220 1.0
H H8 2 0.3030 0.6280 0.4700 1.0
H H9 2 0.3855 0.7872 0.8804 1.0
H H10 2 0.3905 0.3164 0.2022 1.0
H H11 2 0.4043 0.3953 0.7651 1.0
H H12 2 0.4183 0.6704 0.0768 1.0
H H13 2 0.4470 0.7590 0.5760 1.0
H H14 2 0.4888 0.0859 0.1744 1.0
C C15 2 0.0449 0.3596 0.7486 1.0
C C16 2 0.0932 0.2565 0.9567 1.0
C C17 2 0.1650 0.3218 0.8481 1.0
C C18 2 0.3510 0.3509 0.8361 1.0
C C19 2 0.3711 0.2508 0.0371 1.0
C C20 2 0.4557 0.3133 0.9305 1.0
C C21 2 0.4755 0.2131 0.1428 1.0
N N22 2 0.1915 0.2227 0.0492 1.0
O O23 2 0.0242 0.0898 0.2609 1.0
O O24 2 0.1071 0.4398 0.6586 1.0
O O25 2 0.1096 0.6893 0.2379 1.0
O O26 2 0.1713 0.1965 0.4415 1.0
O O27 2 0.2761 0.5472 0.4274 1.0
O O28 2 0.3325 0.8246 0.5613 1.0
]
|
[0.586,0.461,0.49,0.498,0.43,0.643,0.447,0.443,0.317,0.484,0.41,0.663,0.508,0.528,0.597,0.589,0.415,0.401,0.455,0.453,1.0,0.879,0.863,0.821,0.816,0.797,0.726,0.724,0.692,0.666,0.635,0.633,0.613,0.598,0.571,0.558,0.535,0.529,0.525,0.517]
|
COD
|
2011484
|
C51H59NO11S
|
data_[H236C204S4N4O44]
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 [23.5470]
_cell_length_b [10.9220]
_cell_length_c [19.4876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H59C51SNO11]
_chemical_formula_sum '[H236 C204 S4 N4 O44]'
_cell_volume [4601.7097]
_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 0.0317 0.6157 0.4750 1.0
H H1 4 0.0401 0.1338 0.1454 1.0
H H2 4 0.0440 0.1303 0.7888 1.0
H H3 4 0.0495 0.1020 0.6025 1.0
H H4 4 0.0549 0.6961 0.6517 1.0
H H5 4 0.0713 0.7232 0.2978 1.0
H H6 4 0.0738 0.6891 0.8626 1.0
H H7 4 0.0760 0.0627 0.5036 1.0
H H8 4 0.0977 0.6972 0.1980 1.0
H H9 4 0.1148 0.1514 0.9098 1.0
H H10 4 0.1177 0.5206 0.5671 1.0
H H11 4 0.1193 0.1858 0.7098 1.0
H H12 4 0.1214 0.1200 0.0529 1.0
H H13 4 0.1367 0.5540 0.7158 1.0
H H14 4 0.1461 0.0432 0.4503 1.0
H H15 4 0.1503 0.6861 0.4241 1.0
H H16 4 0.1561 0.6010 0.1477 1.0
H H17 4 0.1573 0.6473 0.0310 1.0
H H18 4 0.1669 0.0290 0.0384 1.0
H H19 4 0.1753 0.6622 0.7653 1.0
H H20 4 0.1803 0.1680 0.4605 1.0
H H21 4 0.1869 0.7090 0.9044 1.0
H H22 4 0.1969 0.0776 0.8265 1.0
H H23 4 0.2028 0.7423 0.5657 1.0
H H24 4 0.2062 0.7025 0.1863 1.0
H H25 4 0.2161 0.2398 0.2842 1.0
H H26 4 0.2177 0.5455 0.4345 1.0
H H27 4 0.2371 0.1529 0.2350 1.0
H H28 4 0.2457 0.2022 0.0401 1.0
H H29 4 0.2496 0.1191 0.4103 1.0
H H30 4 0.2620 0.0964 0.8915 1.0
H H31 4 0.2641 0.6192 0.4106 1.0
H H32 4 0.2651 0.1356 0.1176 1.0
H H33 4 0.2807 0.5637 0.7565 1.0
H H34 4 0.2935 0.5831 0.6458 1.0
H H35 4 0.3179 0.7146 0.8457 1.0
H H36 4 0.3272 0.6835 0.5649 1.0
H H37 4 0.3350 0.0165 0.4120 1.0
H H38 4 0.3417 0.1289 0.2807 1.0
H H39 4 0.3551 0.2268 0.5843 1.0
H H40 4 0.3700 0.6075 0.3929 1.0
H H41 4 0.3701 0.1758 0.1490 1.0
H H42 4 0.3774 0.6380 0.9963 1.0
H H43 4 0.3886 0.7436 0.1039 1.0
H H44 4 0.3936 0.5022 0.5221 1.0
H H45 4 0.4008 0.2092 0.9827 1.0
H H46 4 0.4247 0.0511 0.1029 1.0
H H47 4 0.4293 0.6005 0.3755 1.0
H H48 4 0.4414 0.1990 0.3318 1.0
H H49 4 0.4454 0.5255 0.8903 1.0
H H50 4 0.4502 0.6244 0.8345 1.0
H H51 4 0.4582 0.1085 0.5204 1.0
H H52 4 0.4595 0.1248 0.0076 1.0
H H53 4 0.4605 0.0967 0.8612 1.0
H H54 4 0.4652 0.0894 0.7105 1.0
H H55 4 0.4659 0.6679 0.2121 1.0
H H56 4 0.4697 0.5259 0.7533 1.0
H H57 4 0.4774 0.6024 0.2882 1.0
H H58 4 0.4824 0.6886 0.9631 1.0
C C59 4 0.0055 0.0045 0.1908 1.0
C C60 4 0.0086 0.0763 0.1344 1.0
C C61 4 0.0339 0.5645 0.4380 1.0
C C62 4 0.0411 0.0812 0.8263 1.0
C C63 4 0.0799 0.0232 0.9561 1.0
C C64 4 0.0833 0.0939 0.8989 1.0
C C65 4 0.0893 0.1199 0.6063 1.0
C C66 4 0.0963 0.7156 0.8328 1.0
C C67 4 0.0975 0.7228 0.6763 1.0
C C68 4 0.1054 0.0956 0.5473 1.0
C C69 4 0.1257 0.0394 0.0359 1.0
C C70 4 0.1310 0.1700 0.6703 1.0
C C71 4 0.1336 0.6315 0.7384 1.0
C C72 4 0.1561 0.7274 0.3832 1.0
C C73 4 0.1646 0.1191 0.5515 1.0
C C74 4 0.1715 0.6804 0.1407 1.0
C C75 4 0.1802 0.0906 0.4849 1.0
C C76 4 0.1906 0.1978 0.6779 1.0
C C77 4 0.1909 0.6767 0.0756 1.0
C C78 4 0.2051 0.1709 0.6174 1.0
C C79 4 0.2265 0.5706 0.3920 1.0
C C80 4 0.2345 0.2380 0.2476 1.0
C C81 4 0.2364 0.0387 0.8542 1.0
C C82 4 0.2382 0.0252 0.4928 1.0
C C83 4 0.2646 0.5691 0.0431 1.0
C C84 4 0.2661 0.0557 0.4443 1.0
C C85 4 0.2740 0.2048 0.0923 1.0
C C86 4 0.2992 0.2135 0.7844 1.0
C C87 4 0.3012 0.6312 0.7482 1.0
C C88 4 0.3090 0.6435 0.6820 1.0
C C89 4 0.3124 0.0914 0.8081 1.0
C C90 4 0.3160 0.6333 0.0444 1.0
C C91 4 0.3173 0.5052 0.9453 1.0
C C92 4 0.3243 0.7207 0.8017 1.0
C C93 4 0.3391 0.7429 0.6678 1.0
C C94 4 0.3421 0.1963 0.0984 1.0
C C95 4 0.3422 0.5979 0.9953 1.0
C C96 4 0.3448 0.7435 0.0940 1.0
C C97 4 0.3490 0.2108 0.2945 1.0
C C98 4 0.3568 0.6808 0.2917 1.0
C C99 4 0.3646 0.6734 0.2255 1.0
C C100 4 0.3719 0.0449 0.8339 1.0
C C101 4 0.3848 0.5888 0.3541 1.0
C C102 4 0.3983 0.0714 0.0517 1.0
C C103 4 0.4087 0.2474 0.8242 1.0
C C104 4 0.4201 0.1256 0.8426 1.0
C C105 4 0.4307 0.1649 0.0246 1.0
C C106 4 0.4586 0.5933 0.2343 1.0
C C107 4 0.4742 0.5743 0.8773 1.0
C C108 4 0.4880 0.0152 0.7109 1.0
C C109 4 0.4902 0.1555 0.5586 1.0
S S110 4 0.0631 0.0124 0.2813 1.0
N N111 4 0.1047 0.6111 0.7911 1.0
O O112 4 0.0351 0.0051 0.3343 1.0
O O113 4 0.1013 0.1159 0.2836 1.0
O O114 4 0.1247 0.7313 0.6230 1.0
O O115 4 0.1778 0.6421 0.3443 1.0
O O116 4 0.2419 0.5956 0.0968 1.0
O O117 4 0.2654 0.0114 0.8040 1.0
O O118 4 0.2661 0.1900 0.6235 1.0
O O119 4 0.3407 0.1042 0.0492 1.0
O O120 4 0.3956 0.5743 0.2113 1.0
O O121 4 0.4630 0.2476 0.0829 1.0
O O122 4 0.4875 0.5042 0.1425 1.0
]
|
[0.246,0.461,0.203,0.374,0.247,0.203,0.299,0.191,0.462,0.199,0.211,0.381,0.403,0.328,0.285,0.191,0.091,0.428,0.287,0.245,1.0,0.566,0.369,0.363,0.273,0.272,0.259,0.249,0.232,0.23,0.23,0.221,0.22,0.219,0.214,0.209,0.196,0.192,0.191,0.191]
|
COD
|
2014680
|
C22H17NO2
|
data_[H34C44N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9950]
_cell_length_b [9.4650]
_cell_length_c [11.8990]
_cell_angle_alpha [92.1200]
_cell_angle_beta [98.9600]
_cell_angle_gamma [106.2800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C22NO2]
_chemical_formula_sum '[H34 C44 N2 O4]'
_cell_volume [850.6835]
_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 0.0302 0.2096 0.9515 1.0
H H1 2 0.0735 0.6555 0.5256 1.0
H H2 2 0.0751 0.3948 0.1643 1.0
H H3 2 0.0949 0.9812 0.6754 1.0
H H4 2 0.1289 0.9556 0.4385 1.0
H H5 2 0.1396 0.4472 0.3631 1.0
H H6 2 0.1807 0.0717 0.8689 1.0
H H7 2 0.2394 0.3903 0.5718 1.0
H H8 2 0.2681 0.1195 0.1054 1.0
H H9 2 0.2784 0.4664 0.7671 1.0
H H10 2 0.3517 0.8043 0.6129 1.0
H H11 2 0.3682 0.2430 0.2037 1.0
H H12 2 0.4183 0.2560 0.0815 1.0
H H13 2 0.4185 0.2681 0.5055 1.0
H H14 2 0.4702 0.0369 0.2215 1.0
H H15 2 0.4754 0.9458 0.8979 1.0
H H16 2 0.4984 0.5760 0.1052 1.0
C C17 2 0.0062 0.8253 0.1278 1.0
C C18 2 0.0126 0.6446 0.7895 1.0
C C19 2 0.0254 0.3848 0.3274 1.0
C C20 2 0.0342 0.0429 0.7074 1.0
C C21 2 0.0827 0.0943 0.8235 1.0
C C22 2 0.1004 0.9242 0.3584 1.0
C C23 2 0.1011 0.6749 0.6072 1.0
C C24 2 0.1528 0.7912 0.1927 1.0
C C25 2 0.1779 0.7319 0.8384 1.0
C C26 2 0.1980 0.8399 0.3115 1.0
C C27 2 0.2216 0.6582 0.0260 1.0
C C28 2 0.2568 0.7131 0.1489 1.0
C C29 2 0.2640 0.7638 0.6590 1.0
C C30 2 0.3075 0.7949 0.7763 1.0
C C31 2 0.3323 0.3701 0.6242 1.0
C C32 2 0.3562 0.4167 0.7407 1.0
C C33 2 0.3801 0.1887 0.1371 1.0
C C34 2 0.3964 0.6831 0.2210 1.0
C C35 2 0.4262 0.7344 0.3389 1.0
C C36 2 0.4351 0.2967 0.5856 1.0
C C37 2 0.4866 0.8924 0.8307 1.0
C C38 2 0.4867 0.3916 0.8155 1.0
N N39 2 0.3295 0.8110 0.3819 1.0
O O40 2 0.2048 0.5342 0.9910 1.0
O O41 2 0.2164 0.7685 0.9578 1.0
]
|
[0.286,0.233,0.192,0.234,0.218,0.143,0.236,0.168,0.286,0.512,0.316,0.355,0.288,0.332,0.427,0.31,0.405,0.357,0.197,0.208,1.0,0.546,0.47,0.392,0.356,0.275,0.238,0.219,0.203,0.171,0.162,0.155,0.151,0.137,0.136,0.11,0.106,0.104,0.104,0.098]
|
COD
|
2221868
|
C12H16CuN4O7
|
data_[Cu4H64C48N16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6905]
_cell_length_b [18.9321]
_cell_length_c [7.6105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH16C12N4O7]
_chemical_formula_sum '[Cu4 H64 C48 N16 O28]'
_cell_volume [1539.1511]
_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 0.1612 0.0191 0.5771 1.0
H H1 4 0.0466 0.6255 0.8135 1.0
H H2 4 0.0700 0.7475 0.8272 1.0
H H3 4 0.0757 0.6155 0.4964 1.0
H H4 4 0.0836 0.1884 0.0416 1.0
H H5 4 0.1477 0.5448 0.4844 1.0
H H6 4 0.2068 0.6638 0.3918 1.0
H H7 4 0.2260 0.0550 0.9180 1.0
H H8 4 0.2821 0.5939 0.3903 1.0
H H9 4 0.3240 0.6790 0.8570 1.0
H H10 4 0.3260 0.7274 0.7200 1.0
H H11 4 0.3270 0.0864 0.8400 1.0
H H12 4 0.3630 0.2100 0.8300 1.0
H H13 4 0.3876 0.5309 0.8586 1.0
H H14 4 0.4704 0.5254 0.3201 1.0
H H15 4 0.4770 0.1810 0.7880 1.0
H H16 4 0.4886 0.6461 0.3557 1.0
C C17 4 0.0017 0.7252 0.8750 1.0
C C18 4 0.0022 0.0491 0.1772 1.0
C C19 4 0.0128 0.1530 0.6320 1.0
C C20 4 0.0898 0.2374 0.0439 1.0
C C21 4 0.1096 0.5823 0.4137 1.0
C C22 4 0.1931 0.1630 0.4806 1.0
C C23 4 0.2073 0.6167 0.3416 1.0
C C24 4 0.2299 0.6270 0.1540 1.0
C C25 4 0.2944 0.1249 0.3955 1.0
C C26 4 0.3837 0.0178 0.3430 1.0
C C27 4 0.4564 0.1228 0.2165 1.0
C C28 4 0.4681 0.0508 0.2359 1.0
N N29 4 0.1117 0.1217 0.5612 1.0
N N30 4 0.1867 0.2327 0.4685 1.0
N N31 4 0.2966 0.0552 0.4243 1.0
N N32 4 0.3705 0.1608 0.2958 1.0
O O33 4 0.0097 0.5074 0.1931 1.0
O O34 4 0.1035 0.0642 0.1176 1.0
O O35 4 0.2166 0.5763 0.0457 1.0
O O36 4 0.2656 0.6862 0.1087 1.0
O O37 4 0.2790 0.0509 0.8378 1.0
O O38 4 0.3440 0.6855 0.7515 1.0
O O39 4 0.3982 0.1747 0.7868 1.0
]
|
[0.28,0.284,0.166,0.299,0.106,0.407,0.343,0.569,0.184,0.919,0.246,0.129,0.192,0.404,0.407,0.321,0.473,0.164,0.166,0.494,1.0,0.497,0.414,0.389,0.381,0.369,0.34,0.34,0.291,0.263,0.251,0.247,0.242,0.211,0.19,0.187,0.187,0.172,0.167,0.155]
|
COD
|
2211874
|
C6H5ClN2O2
|
data_[H20C24N8Cl4O8]
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 [Pc]
_cell_length_a [11.2720]
_cell_length_b [3.8023]
_cell_length_c [17.0160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H5C6N2ClO2]
_chemical_formula_sum '[H20 C24 N8 Cl4 O8]'
_cell_volume [723.7822]
_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 0.0466 0.0359 0.0479 1.0
H H1 2 0.0855 0.1165 0.6777 1.0
H H2 2 0.1118 0.0992 0.9225 1.0
H H3 2 0.2319 0.0213 0.4058 1.0
H H4 2 0.4083 0.4689 0.6437 1.0
H H5 2 0.5356 0.1176 0.2799 1.0
H H6 2 0.5774 0.0180 0.6570 1.0
H H7 2 0.5964 0.3589 0.4064 1.0
H H8 2 0.7176 0.4896 0.9292 1.0
H H9 2 0.9075 0.3653 0.2070 1.0
C C10 2 0.1208 0.0592 0.5665 1.0
C C11 2 0.1437 0.1526 0.6443 1.0
C C12 2 0.2052 0.1021 0.5141 1.0
C C13 2 0.2534 0.3016 0.6747 1.0
C C14 2 0.3143 0.2599 0.5458 1.0
C C15 2 0.3364 0.3607 0.6249 1.0
C C16 2 0.6110 0.1692 0.2662 1.0
C C17 2 0.6358 0.0876 0.1927 1.0
C C18 2 0.6960 0.3307 0.3231 1.0
C C19 2 0.7467 0.1588 0.1698 1.0
C C20 2 0.8067 0.3998 0.2976 1.0
C C21 2 0.8326 0.3156 0.2219 1.0
N N22 2 0.1799 0.0049 0.9383 1.0
N N23 2 0.4073 0.3262 0.4983 1.0
N N24 2 0.6665 0.4093 0.3947 1.0
N N25 2 0.9024 0.4300 0.8488 1.0
Cl Cl26 2 0.2822 0.4235 0.7730 1.0
Cl Cl27 2 0.7787 0.0465 0.0758 1.0
O O28 2 0.3994 0.2223 0.4295 1.0
O O29 2 0.4980 0.4873 0.5275 1.0
O O30 2 0.8895 0.3601 0.9168 1.0
O O31 2 0.9947 0.3543 0.8207 1.0
]
|
[0.283,0.279,0.303,0.295,0.531,0.531,0.843,0.843,0.843,0.137,0.154,0.539,0.556,0.551,0.539,0.352,0.548,0.352,0.352,0.548,1.0,0.972,0.713,0.698,0.556,0.549,0.425,0.421,0.4,0.381,0.366,0.267,0.267,0.263,0.255,0.204,0.203,0.195,0.193,0.192]
|
COD
|
2204470
|
C12H14N2O4S2
|
data_[H56C48S8N8O16]
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 [10.6170]
_cell_length_b [6.0354]
_cell_length_c [23.3632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6SNO2]
_chemical_formula_sum '[H56 C48 S8 N8 O16]'
_cell_volume [1447.5390]
_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 0.0594 0.2173 0.5732 1.0
H H1 4 0.0800 0.0226 0.3125 1.0
H H2 4 0.1071 0.5414 0.9935 1.0
H H3 4 0.1739 0.2337 0.9258 1.0
H H4 4 0.1787 0.2049 0.3022 1.0
H H5 4 0.2387 0.6414 0.8788 1.0
H H6 4 0.3330 0.0001 0.5395 1.0
H H7 4 0.3373 0.0418 0.3689 1.0
H H8 4 0.3397 0.0557 0.9922 1.0
H H9 4 0.3475 0.1251 0.1714 1.0
H H10 4 0.3566 0.7057 0.0818 1.0
H H11 4 0.4068 0.1358 0.6755 1.0
H H12 4 0.4311 0.6851 0.0321 1.0
H H13 4 0.4515 0.1994 0.2287 1.0
C C14 4 0.0210 0.7135 0.4399 1.0
C C15 4 0.0406 0.5058 0.4194 1.0
C C16 4 0.0734 0.5089 0.6970 1.0
C C17 4 0.1214 0.6815 0.9798 1.0
C C18 4 0.1599 0.0931 0.9393 1.0
C C19 4 0.1635 0.0468 0.3037 1.0
C C20 4 0.2420 0.7224 0.5000 1.0
C C21 4 0.2593 0.5139 0.4791 1.0
C C22 4 0.2634 0.7185 0.7549 1.0
C C23 4 0.2723 0.5651 0.8493 1.0
C C24 4 0.3505 0.6561 0.0422 1.0
C C25 4 0.4247 0.2118 0.1864 1.0
S S26 4 0.0896 0.6364 0.6302 1.0
S S27 4 0.4519 0.6155 0.3435 1.0
N N28 4 0.1678 0.5603 0.7480 1.0
N N29 4 0.3269 0.7217 0.8145 1.0
O O30 4 0.0122 0.6182 0.3012 1.0
O O31 4 0.2891 0.6704 0.2167 1.0
O O32 4 0.4200 0.1037 0.8237 1.0
O O33 4 0.4831 0.6640 0.4050 1.0
]
|
[0.34,0.348,0.348,0.198,0.487,0.374,0.42,0.112,0.273,0.304,0.895,0.56,0.519,0.514,0.644,0.262,0.209,0.198,0.832,0.757,1.0,0.469,0.467,0.37,0.274,0.249,0.218,0.211,0.199,0.191,0.189,0.176,0.174,0.172,0.162,0.157,0.156,0.155,0.154,0.151]
|
COD
|
2229255
|
C15H19N5OS2Zn
|
data_[Zn4H76C60S8N20O4]
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 [P-1]
_cell_length_a [9.9203]
_cell_length_b [13.5659]
_cell_length_c [14.6957]
_cell_angle_alpha [112.7020]
_cell_angle_beta [91.4710]
_cell_angle_gamma [94.3560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH19C15S2N5O]
_chemical_formula_sum '[Zn4 H76 C60 S8 N20 O4]'
_cell_volume [1815.9675]
_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 2 0.1948 0.4102 0.1909 1.0
Zn Zn1 2 0.3042 0.9536 0.6910 1.0
H H2 2 0.0022 0.7411 0.5831 1.0
H H3 2 0.0046 0.7274 0.1462 1.0
H H4 2 0.0076 0.0382 0.2638 1.0
H H5 2 0.0366 0.0211 0.1001 1.0
H H6 2 0.0490 0.8511 0.5714 1.0
H H7 2 0.0550 0.4526 0.7201 1.0
H H8 2 0.0643 0.1770 0.8695 1.0
H H9 2 0.0732 0.1495 0.2631 1.0
H H10 2 0.0805 0.7038 0.7163 1.0
H H11 2 0.0906 0.8055 0.1065 1.0
H H12 2 0.1213 0.9954 0.8837 1.0
H H13 2 0.1547 0.0245 0.4585 1.0
H H14 2 0.1678 0.7213 0.4603 1.0
H H15 2 0.2018 0.7504 0.8690 1.0
H H16 2 0.2022 0.6450 0.0472 1.0
H H17 2 0.2126 0.6777 0.5428 1.0
H H18 2 0.2186 0.8705 0.3325 1.0
H H19 2 0.2382 0.7286 0.7048 1.0
H H20 2 0.2468 0.1685 0.9910 1.0
H H21 2 0.2585 0.4168 0.7787 1.0
H H22 2 0.2601 0.8621 0.8656 1.0
H H23 2 0.2706 0.1705 0.1409 1.0
H H24 2 0.2741 0.2412 0.9279 1.0
H H25 2 0.2912 0.2582 0.3134 1.0
H H26 2 0.3153 0.1744 0.5305 1.0
H H27 2 0.3335 0.5127 0.9441 1.0
H H28 2 0.3584 0.1469 0.2815 1.0
H H29 2 0.3674 0.6537 0.4134 1.0
H H30 2 0.4116 0.5795 0.6363 1.0
H H31 2 0.4177 0.6641 0.8104 1.0
H H32 2 0.4218 0.3642 0.0529 1.0
H H33 2 0.4266 0.4192 0.3599 1.0
H H34 2 0.4307 0.1628 0.1369 1.0
H H35 2 0.4362 0.8716 0.2776 1.0
H H36 2 0.4692 0.2479 0.0337 1.0
H H37 2 0.4786 0.3314 0.5449 1.0
H H38 2 0.4801 0.7197 0.3780 1.0
H H39 2 0.4875 0.5539 0.7781 1.0
C C40 2 0.0008 0.7693 0.1050 1.0
C C41 2 0.0097 0.9010 0.7550 1.0
C C42 2 0.0408 0.9423 0.8651 1.0
C C43 2 0.0427 0.3038 0.9989 1.0
C C44 2 0.0514 0.6192 0.9414 1.0
C C45 2 0.0797 0.7955 0.5932 1.0
C C46 2 0.0848 0.4910 0.7875 1.0
C C47 2 0.1385 0.1287 0.6659 1.0
C C48 2 0.1563 0.7611 0.7358 1.0
C C49 2 0.1676 0.4380 0.4100 1.0
C C50 2 0.1727 0.6037 0.9802 1.0
C C51 2 0.1808 0.8079 0.8467 1.0
C C52 2 0.1933 0.7427 0.5313 1.0
C C53 2 0.2065 0.4697 0.8217 1.0
C C54 2 0.2438 0.0226 0.4362 1.0
C C55 2 0.2508 0.5263 0.9190 1.0
C C56 2 0.2657 0.2430 0.9955 1.0
C C57 2 0.2810 0.9324 0.3617 1.0
C C58 2 0.3385 0.1113 0.4786 1.0
C C59 2 0.3596 0.2076 0.1726 1.0
C C60 2 0.3674 0.2191 0.2792 1.0
C C61 2 0.3793 0.5969 0.1761 1.0
C C62 2 0.3955 0.2949 0.0584 1.0
C C63 2 0.4111 0.9335 0.3300 1.0
C C64 2 0.4233 0.8038 0.5174 1.0
C C65 2 0.4504 0.7028 0.4338 1.0
C C66 2 0.4668 0.1058 0.4437 1.0
C C67 2 0.4948 0.9657 0.1328 1.0
C C68 2 0.4965 0.6201 0.6730 1.0
C C69 2 0.4965 0.6272 0.7784 1.0
S S70 2 0.0562 0.2132 0.6378 1.0
S S71 2 0.1820 0.4471 0.5231 1.0
S S72 2 0.3497 0.9205 0.0709 1.0
S S73 2 0.4982 0.6724 0.1547 1.0
N N74 2 0.0083 0.5635 0.8460 1.0
N N75 2 0.1234 0.8456 0.6997 1.0
N N76 2 0.1569 0.3075 0.0430 1.0
N N77 2 0.1590 0.4292 0.3280 1.0
N N78 2 0.1981 0.0681 0.6848 1.0
N N79 2 0.2942 0.5432 0.1916 1.0
N N80 2 0.3129 0.8207 0.5606 1.0
N N81 2 0.3775 0.3136 0.1639 1.0
N N82 2 0.4019 0.0013 0.8226 1.0
N N83 2 0.4978 0.9824 0.6301 1.0
O O84 2 0.0661 0.8568 0.8950 1.0
O O85 2 0.4922 0.2753 0.3293 1.0
]
|
[0.276,0.493,0.297,0.407,0.26,0.312,0.249,0.252,0.292,0.269,0.28,0.319,0.412,0.128,0.532,0.604,0.243,0.462,0.549,0.304,1.0,0.773,0.634,0.607,0.57,0.566,0.555,0.554,0.527,0.454,0.446,0.425,0.421,0.419,0.417,0.414,0.397,0.396,0.376,0.376]
|
COD
|
2213295
|
C8H9NO4
|
data_[H36C32N4O16]
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 [8.4240]
_cell_length_b [10.1388]
_cell_length_c [10.8220]
_cell_angle_alpha [104.1460]
_cell_angle_beta [94.1370]
_cell_angle_gamma [106.4130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C8NO4]
_chemical_formula_sum '[H36 C32 N4 O16]'
_cell_volume [849.7842]
_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 0.0626 0.3938 0.0780 1.0
H H1 2 0.0786 0.9042 0.4135 1.0
H H2 2 0.1138 0.0456 0.2036 1.0
H H3 2 0.1181 0.4180 0.3571 1.0
H H4 2 0.1336 0.7752 0.3304 1.0
H H5 2 0.1345 0.4071 0.5781 1.0
H H6 2 0.1546 0.7633 0.5422 1.0
H H7 2 0.1579 0.0650 0.7323 1.0
H H8 2 0.2225 0.6558 0.1322 1.0
H H9 2 0.2606 0.9347 0.3711 1.0
H H10 2 0.3358 0.5861 0.2042 1.0
H H11 2 0.3558 0.9520 0.9023 1.0
H H12 2 0.3639 0.1429 0.0939 1.0
H H13 2 0.3686 0.4471 0.0053 1.0
H H14 2 0.3728 0.3047 0.6213 1.0
H H15 2 0.3809 0.6314 0.7969 1.0
H H16 2 0.4168 0.6885 0.1187 1.0
H H17 2 0.4411 0.8085 0.4375 1.0
C C18 2 0.0662 0.8620 0.0547 1.0
C C19 2 0.0834 0.2469 0.9328 1.0
C C20 2 0.1446 0.9965 0.1272 1.0
C C21 2 0.1724 0.8662 0.3982 1.0
C C22 2 0.1975 0.3867 0.3992 1.0
C C23 2 0.2050 0.3799 0.5187 1.0
C C24 2 0.2414 0.8420 0.5218 1.0
C C25 2 0.2486 0.5316 0.8856 1.0
C C26 2 0.2727 0.4870 0.0087 1.0
C C27 2 0.2771 0.9773 0.6324 1.0
C C28 2 0.2780 0.9454 0.9615 1.0
C C29 2 0.2833 0.0505 0.0660 1.0
C C30 2 0.3158 0.6158 0.1264 1.0
C C31 2 0.3388 0.3241 0.5438 1.0
C C32 2 0.4056 0.3051 0.4350 1.0
C C33 2 0.4490 0.7436 0.5908 1.0
N N34 2 0.1245 0.3762 0.0177 1.0
N N35 2 0.3903 0.7986 0.5044 1.0
O O36 2 0.1147 0.5147 0.8254 1.0
O O37 2 0.1391 0.9852 0.6782 1.0
O O38 2 0.1450 0.8273 0.9520 1.0
O O39 2 0.1709 0.2221 0.8476 1.0
O O40 2 0.3228 0.3414 0.3433 1.0
O O41 2 0.3814 0.7332 0.6875 1.0
O O42 2 0.3951 0.5935 0.8559 1.0
O O43 2 0.4128 0.0662 0.6704 1.0
]
|
[0.255,0.166,0.266,0.255,0.381,0.32,0.317,0.276,0.19,0.247,0.396,0.546,0.417,0.322,0.289,0.434,0.557,0.361,0.28,0.289,1.0,0.838,0.675,0.653,0.626,0.613,0.602,0.527,0.518,0.488,0.43,0.428,0.394,0.369,0.355,0.339,0.325,0.322,0.317,0.303]
|
COD
|
2011925
|
C14H11NO4
|
data_[H44C56N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3330]
_cell_length_b [9.3890]
_cell_length_c [17.1610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14NO4]
_chemical_formula_sum '[H44 C56 N4 O16]'
_cell_volume [1176.9405]
_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 0.0184 0.5540 0.2708 1.0
H H1 4 0.0413 0.5812 0.7672 1.0
H H2 4 0.0844 0.7191 0.1806 1.0
H H3 4 0.1469 0.5851 0.9967 1.0
H H4 4 0.1968 0.0087 0.2631 1.0
H H5 4 0.2793 0.2393 0.5387 1.0
H H6 4 0.3168 0.2008 0.6969 1.0
H H7 4 0.3830 0.0885 0.4383 1.0
H H8 4 0.4373 0.1854 0.3196 1.0
H H9 4 0.4421 0.0763 0.6644 1.0
H H10 4 0.4485 0.7038 0.7789 1.0
C C11 4 0.0886 0.5071 0.7330 1.0
C C12 4 0.1167 0.7119 0.6408 1.0
C C13 4 0.1328 0.5677 0.6560 1.0
C C14 4 0.1503 0.7358 0.0683 1.0
C C15 4 0.2044 0.6664 0.5120 1.0
C C16 4 0.2224 0.5230 0.5332 1.0
C C17 4 0.2411 0.7162 0.4352 1.0
C C18 4 0.2831 0.0762 0.9750 1.0
C C19 4 0.3071 0.2227 0.9892 1.0
C C20 4 0.3179 0.0229 0.9023 1.0
C C21 4 0.3638 0.1900 0.4312 1.0
C C22 4 0.3736 0.1114 0.8423 1.0
C C23 4 0.3974 0.2449 0.3583 1.0
C C24 4 0.4237 0.1362 0.7075 1.0
N N25 4 0.1863 0.0282 0.1036 1.0
O O26 4 0.1312 0.5955 0.0529 1.0
O O27 4 0.2257 0.6608 0.9127 1.0
O O28 4 0.2966 0.6199 0.3827 1.0
O O29 4 0.3996 0.0459 0.7733 1.0
]
|
[0.304,0.301,0.291,0.271,0.119,0.59,0.611,0.115,0.524,0.502,0.185,0.482,0.65,0.523,0.579,0.322,0.486,0.477,0.24,0.342,1.0,0.334,0.295,0.238,0.116,0.106,0.089,0.088,0.085,0.081,0.07,0.069,0.068,0.067,0.059,0.052,0.046,0.045,0.044,0.042]
|
COD
|
2214667
|
C13H15ClO
|
data_[H60C52Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [9.4980]
_cell_length_b [15.6393]
_cell_length_c [7.8578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H15C13ClO]
_chemical_formula_sum '[H60 C52 Cl4 O4]'
_cell_volume [1167.2139]
_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 0.0027 0.9743 0.1008 1.0
H H1 4 0.0215 0.7771 0.8810 1.0
H H2 4 0.0366 0.5060 0.2106 1.0
H H3 4 0.0521 0.3409 0.0027 1.0
H H4 4 0.0756 0.8622 0.7984 1.0
H H5 4 0.0830 0.1640 0.2806 1.0
H H6 4 0.0941 0.4754 0.8262 1.0
H H7 4 0.0995 0.6363 0.8182 1.0
H H8 4 0.1116 0.3241 0.1903 1.0
H H9 4 0.1562 0.2175 0.8800 1.0
H H10 4 0.1713 0.1257 0.6506 1.0
H H11 4 0.1949 0.9818 0.2825 1.0
H H12 4 0.2130 0.8886 0.5089 1.0
H H13 4 0.2361 0.7093 0.5272 1.0
H H14 4 0.2485 0.7397 0.2207 1.0
C C15 4 0.0097 0.9372 0.1929 1.0
C C16 4 0.0118 0.8150 0.7856 1.0
C C17 4 0.0299 0.3210 0.1165 1.0
C C18 4 0.0310 0.8249 0.4696 1.0
C C19 4 0.0462 0.7665 0.6207 1.0
C C20 4 0.0628 0.4799 0.7090 1.0
C C21 4 0.0848 0.1781 0.8605 1.0
C C22 4 0.0941 0.1225 0.7231 1.0
C C23 4 0.1054 0.6381 0.6937 1.0
C C24 4 0.1247 0.9414 0.3013 1.0
C C25 4 0.1351 0.8856 0.4375 1.0
C C26 4 0.1420 0.5519 0.6242 1.0
C C27 4 0.1881 0.7170 0.6351 1.0
Cl Cl28 4 0.0846 0.3795 0.6088 1.0
O O29 4 0.2238 0.5403 0.5082 1.0
]
|
[0.259,0.126,0.126,0.163,0.163,0.344,0.344,0.338,0.338,0.28,0.28,0.548,0.282,0.282,0.421,0.436,0.68,0.455,0.676,0.455,1.0,0.728,0.712,0.621,0.571,0.415,0.413,0.331,0.33,0.27,0.255,0.239,0.188,0.184,0.164,0.164,0.16,0.16,0.16,0.157]
|
COD
|
2220361
|
C21H13N5O4
|
data_[H52C84N20O16]
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 [9.6770]
_cell_length_b [12.1410]
_cell_length_c [17.4380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C21N5O4]
_chemical_formula_sum '[H52 C84 N20 O16]'
_cell_volume [1784.0153]
_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 0.0394 0.5787 0.6711 1.0
H H1 4 0.1016 0.2355 0.2532 1.0
H H2 4 0.1132 0.0198 0.9726 1.0
H H3 4 0.1300 0.6509 0.1126 1.0
H H4 4 0.1383 0.6329 0.2038 1.0
H H5 4 0.1454 0.0484 0.2835 1.0
H H6 4 0.1508 0.6668 0.5049 1.0
H H7 4 0.2592 0.5727 0.1828 1.0
H H8 4 0.2948 0.1315 0.1523 1.0
H H9 4 0.3158 0.0169 0.8988 1.0
H H10 4 0.3682 0.5525 0.6859 1.0
H H11 4 0.3866 0.6675 0.4299 1.0
H H12 4 0.4746 0.0987 0.3984 1.0
C C13 4 0.0219 0.5039 0.6586 1.0
C C14 4 0.0263 0.7184 0.3788 1.0
C C15 4 0.0408 0.5036 0.1212 1.0
C C16 4 0.0604 0.1843 0.2077 1.0
C C17 4 0.0681 0.5316 0.4273 1.0
C C18 4 0.0852 0.0721 0.2255 1.0
C C19 4 0.0917 0.6431 0.4468 1.0
C C20 4 0.1214 0.0040 0.4467 1.0
C C21 4 0.1519 0.5984 0.1584 1.0
C C22 4 0.1708 0.6071 0.9557 1.0
C C23 4 0.2381 0.0769 0.5024 1.0
C C24 4 0.2390 0.1983 0.5152 1.0
C C25 4 0.3722 0.1012 0.1418 1.0
C C26 4 0.3874 0.0368 0.5595 1.0
C C27 4 0.3945 0.5133 0.3893 1.0
C C28 4 0.4150 0.5083 0.6613 1.0
C C29 4 0.4230 0.5751 0.0623 1.0
C C30 4 0.4369 0.6227 0.4078 1.0
C C31 4 0.4456 0.1653 0.1066 1.0
C C32 4 0.4716 0.0502 0.8564 1.0
C C33 4 0.4917 0.1301 0.6100 1.0
N N34 4 0.0428 0.6656 0.8967 1.0
N N35 4 0.0858 0.0973 0.6503 1.0
N N36 4 0.3155 0.6495 0.0107 1.0
N N37 4 0.3932 0.2241 0.5811 1.0
N N38 4 0.4314 0.1674 0.8412 1.0
O O39 4 0.1327 0.2363 0.9777 1.0
O O40 4 0.3576 0.2082 0.8747 1.0
O O41 4 0.3699 0.6298 0.8356 1.0
O O42 4 0.4742 0.2198 0.7971 1.0
]
|
[0.32,0.204,0.26,0.287,0.363,0.279,0.354,0.391,0.241,0.441,0.336,0.787,0.129,0.211,0.512,0.25,0.153,0.458,0.729,0.414,1.0,0.166,0.08,0.068,0.064,0.055,0.054,0.052,0.049,0.046,0.046,0.045,0.041,0.039,0.035,0.033,0.032,0.031,0.03,0.03]
|
COD
|
4106785
|
DRb
|
data_[Rb4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0255]
_cell_length_b [6.0255]
_cell_length_c [6.0255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RbH]
_chemical_formula_sum '[Rb4 H4]'
_cell_volume [218.7690]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1.0
H H1 4 0.0000 0.0000 0.5000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2233620
|
C9H13N3Sn
|
data_[Sn4H52C36N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.8168]
_cell_length_b [10.6687]
_cell_length_c [7.3518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SnH13(C3N)3]
_chemical_formula_sum '[Sn4 H52 C36 N12]'
_cell_volume [1162.1431]
_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 0.2497 0.6554 0.8757 1.0
H H1 4 0.0331 0.5201 0.8083 1.0
H H2 4 0.0384 0.1557 0.1639 1.0
H H3 4 0.0828 0.8031 0.4714 1.0
H H4 4 0.0836 0.7180 0.9382 1.0
H H5 4 0.0862 0.6176 0.3051 1.0
H H6 4 0.0875 0.1149 0.4987 1.0
H H7 4 0.1208 0.2423 0.5812 1.0
H H8 4 0.1327 0.8354 0.8565 1.0
H H9 4 0.1451 0.8014 0.0625 1.0
H H10 4 0.1530 0.1152 0.6662 1.0
H H11 4 0.1945 0.5554 0.5726 1.0
H H12 4 0.2000 0.0640 0.0637 1.0
H H13 4 0.2462 0.9555 0.1732 1.0
C C14 4 0.0335 0.4485 0.8800 1.0
C C15 4 0.0351 0.7467 0.4800 1.0
C C16 4 0.0362 0.6349 0.3770 1.0
C C17 4 0.0372 0.2279 0.0931 1.0
C C18 4 0.1055 0.4217 0.9967 1.0
C C19 4 0.1073 0.3123 0.0980 1.0
C C20 4 0.1374 0.1572 0.5550 1.0
C C21 4 0.1375 0.7679 0.9423 1.0
C C22 4 0.2495 0.5421 0.6390 1.0
N N23 4 0.1848 0.4850 0.0322 1.0
N N24 4 0.1867 0.3116 0.1954 1.0
N N25 4 0.2332 0.4168 0.1502 1.0
]
|
[0.292,0.292,0.269,0.551,0.113,0.113,0.265,0.265,0.504,0.569,0.504,0.569,0.471,0.475,0.731,0.45,0.471,0.475,0.133,0.541,1.0,0.969,0.878,0.738,0.637,0.623,0.617,0.611,0.546,0.545,0.535,0.519,0.514,0.505,0.495,0.492,0.491,0.483,0.468,0.458]
|
COD
|
4120381
|
C112H116F24N12O10P4
|
data_[P4H116C112N12O10.0F24]
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 [P-1]
_cell_length_a [10.8213]
_cell_length_b [13.5278]
_cell_length_c [21.9030]
_cell_angle_alpha [88.5705]
_cell_angle_beta [86.4287]
_cell_angle_gamma [72.7606]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H58C56N6O5F12]
_chemical_formula_sum '[P4 H116 C112 N12 O10.0 F24]'
_cell_volume [3056.2815]
_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 0.1566 0.1519 0.7590 1.0
P P1 2 0.2895 0.2189 0.0753 1.0
H H2 2 0.0174 0.6319 0.9337 1.0
H H3 2 0.0237 0.7212 0.6385 1.0
H H4 2 0.0290 0.5108 0.9344 1.0
H H5 2 0.0431 0.7162 0.8372 1.0
H H6 2 0.0436 0.4228 0.8406 1.0
H H7 2 0.0456 0.7019 0.4375 0.823
H H8 2 0.0465 0.4208 0.7351 1.0
H H9 2 0.0470 0.8690 0.0613 1.0
H H10 2 0.0501 0.7193 0.7320 1.0
H H11 2 0.0585 0.1417 0.9842 1.0
H H12 2 0.0626 0.0297 0.2103 1.0
H H13 2 0.0677 0.7159 0.5337 1.0
H H14 2 0.0927 0.1346 0.9120 1.0
H H15 2 0.1020 0.6959 0.3333 0.823
H H16 2 0.1214 0.9479 0.1568 1.0
H H17 2 0.1271 0.4086 0.6442 1.0
H H18 2 0.1648 0.0509 0.1595 1.0
H H19 2 0.1715 0.4040 0.5396 1.0
H H20 2 0.1870 0.4024 0.4449 0.177
H H21 2 0.1942 0.1419 0.4437 0.751
H H22 2 0.2071 0.6929 0.4535 0.177
H H23 2 0.2140 0.6876 0.9244 1.0
H H24 2 0.2181 0.1276 0.3304 0.751
H H25 2 0.2294 0.2482 0.4321 0.751
H H26 2 0.2294 0.7015 0.2516 1.0
H H27 2 0.2409 0.3976 0.3418 0.177
H H28 2 0.2440 0.3820 0.9296 1.0
H H29 2 0.2521 0.2350 0.3319 0.751
H H30 2 0.2624 0.6885 0.3483 0.177
H H31 2 0.2629 0.8326 0.7924 1.0
H H32 2 0.2751 0.1778 0.5311 0.751
H H33 2 0.2779 0.9440 0.9358 1.0
H H34 2 0.2858 0.1992 0.3989 0.249
H H35 2 0.2863 0.6930 0.1480 1.0
H H36 2 0.2865 0.4112 0.4572 0.823
H H37 2 0.2888 0.1748 0.2899 0.249
H H38 2 0.2911 0.8364 0.7200 1.0
H H39 2 0.2936 0.1114 0.4497 0.249
H H40 2 0.3033 0.0147 0.9882 1.0
H H41 2 0.3033 0.2788 0.4757 0.249
H H42 2 0.3134 0.3890 0.2557 1.0
H H43 2 0.3221 0.0417 0.3489 0.249
H H44 2 0.3328 0.1358 0.2472 0.751
H H45 2 0.3373 0.4036 0.3529 0.823
H H46 2 0.3395 0.6020 0.0558 1.0
H H47 2 0.3513 0.4810 0.0548 1.0
H H48 2 0.3675 0.5306 0.7992 1.0
H H49 2 0.3688 0.3865 0.1521 1.0
H H50 2 0.3784 0.3592 0.8033 1.0
H H51 2 0.3796 0.0798 0.5005 0.751
H H52 2 0.3864 0.0860 0.2481 0.249
H H53 2 0.3867 0.1999 0.6170 1.0
H H54 2 0.3889 0.7643 0.6426 1.0
H H55 2 0.3978 0.1141 0.8363 1.0
H H56 2 0.3996 0.8102 0.4656 0.751
H H57 2 0.4119 0.9213 0.7723 1.0
H H58 2 0.4126 0.8971 0.4519 0.249
H H59 2 0.4154 0.2591 0.7144 1.0
H H60 2 0.4193 0.6655 0.5532 1.0
H H61 2 0.4222 0.9285 0.9557 1.0
H H62 2 0.4243 0.0526 0.2908 0.751
H H63 2 0.4387 0.6480 0.9275 1.0
H H64 2 0.4412 0.4915 0.5570 1.0
H H65 2 0.4460 0.7808 0.4801 0.249
H H66 2 0.4509 0.1804 0.8821 1.0
H H67 2 0.4535 0.2325 0.4544 0.249
H H68 2 0.4557 0.9056 0.4516 0.751
H H69 2 0.4675 0.8197 0.3629 1.0
H H70 2 0.4680 0.9947 0.3238 0.249
H H71 2 0.4692 0.3427 0.9330 1.0
H H72 2 0.4820 0.8148 0.8062 1.0
H H73 2 0.4929 0.9432 0.1181 1.0
C C74 2 0.0135 0.9244 0.8707 1.0
C C75 2 0.0238 0.1610 0.9439 1.0
C C76 2 0.0245 0.7275 0.0609 1.0
C C77 2 0.0460 0.4831 0.8179 1.0
C C78 2 0.0462 0.6553 0.8158 1.0
C C79 2 0.0489 0.4816 0.7552 1.0
C C80 2 0.0504 0.6572 0.7534 1.0
C C81 2 0.0549 0.6561 0.6187 1.0
C C82 2 0.0553 0.5683 0.7205 1.0
C C83 2 0.0641 0.5643 0.9149 1.0
C C84 2 0.0732 0.5651 0.6531 1.0
C C85 2 0.0816 0.6529 0.5561 1.0
C C86 2 0.0925 0.0216 0.1671 1.0
C C87 2 0.1067 0.6418 0.4205 0.823
C C88 2 0.1160 0.4716 0.6221 1.0
C C89 2 0.1282 0.5595 0.5253 1.0
C C90 2 0.1401 0.6380 0.3586 0.823
C C91 2 0.1427 0.4689 0.5597 1.0
C C92 2 0.1633 0.5562 0.4590 1.0
C C93 2 0.1910 0.4643 0.4246 0.177
C C94 2 0.2027 0.6360 0.4301 0.177
C C95 2 0.2079 0.5384 0.9242 1.0
C C96 2 0.2232 0.4610 0.3631 0.177
C C97 2 0.2300 0.5493 0.3322 1.0
C C98 2 0.2359 0.6336 0.3672 0.177
C C99 2 0.2485 0.4695 0.4323 0.823
C C100 2 0.2580 0.6361 0.2320 1.0
C C101 2 0.2654 0.5458 0.2662 1.0
C C102 2 0.2659 0.6174 0.9251 1.0
C C103 2 0.2665 0.1730 0.4393 0.751
C C104 2 0.2800 0.4654 0.3700 0.823
C C105 2 0.2835 0.4361 0.9282 1.0
C C106 2 0.2894 0.1588 0.3333 0.751
C C107 2 0.2915 0.6311 0.1705 1.0
C C108 2 0.3074 0.4521 0.2344 1.0
C C109 2 0.3150 0.8695 0.0164 1.0
C C110 2 0.3295 0.8073 0.7588 1.0
C C111 2 0.3309 0.9454 0.9702 1.0
C C112 2 0.3382 0.1552 0.4958 0.751
C C113 2 0.3400 0.4507 0.1730 1.0
C C114 2 0.3438 0.1531 0.4278 0.249
C C115 2 0.3750 0.2140 0.4699 0.249
C C116 2 0.3780 0.1270 0.2857 1.0
C C117 2 0.3781 0.5345 0.0759 1.0
C C118 2 0.3816 0.4918 0.7625 1.0
C C119 2 0.3844 0.6473 0.7010 1.0
C C120 2 0.3889 0.3905 0.7648 1.0
C C121 2 0.3949 0.6929 0.6453 1.0
C C122 2 0.3950 0.5407 0.7053 1.0
C C123 2 0.3995 0.5938 0.9270 1.0
C C124 2 0.4032 0.0595 0.3381 0.249
C C125 2 0.4118 0.3301 0.7118 1.0
C C126 2 0.4146 0.6329 0.5918 1.0
C C127 2 0.4175 0.4128 0.9302 1.0
C C128 2 0.4191 0.4814 0.6506 1.0
C C129 2 0.4271 0.5301 0.5938 1.0
C C130 2 0.4288 0.3741 0.6565 1.0
C C131 2 0.4291 0.8753 0.1881 1.0
C C132 2 0.4413 0.8451 0.7681 1.0
C C133 2 0.4706 0.2129 0.6058 1.0
C C134 2 0.4744 0.1185 0.8564 1.0
C C135 2 0.4760 0.4914 0.9281 1.0
C C136 2 0.4797 0.8292 0.4543 1.0
N N137 2 0.0464 0.5687 0.8477 1.0
N N138 2 0.0628 0.6392 0.0643 1.0
N N139 2 0.0947 0.8822 0.9003 1.0
N N140 2 0.3027 0.8107 0.0522 1.0
N N141 2 0.3317 0.5393 0.1417 1.0
N N142 2 0.3475 0.8707 0.2265 1.0
O O143 2 0.3498 0.1288 0.3901 0.751
O O144 2 0.3638 0.6964 0.7567 1.0
O O145 2 0.3990 0.1620 0.5258 0.249
O O146 2 0.4327 0.2049 0.4983 0.751
O O147 2 0.4466 0.0858 0.3937 0.249
O O148 2 0.4542 0.3218 0.6021 1.0
O O149 2 0.4673 0.1831 0.2822 1.0
F F150 2 0.0086 0.1884 0.7837 1.0
F F151 2 0.1274 0.2312 0.7027 1.0
F F152 2 0.1316 0.0644 0.7206 1.0
F F153 2 0.1523 0.2013 0.0664 1.0
F F154 2 0.1813 0.2391 0.7994 1.0
F F155 2 0.1889 0.0728 0.8150 1.0
F F156 2 0.2298 0.3399 0.0618 1.0
F F157 2 0.2503 0.2399 0.1464 1.0
F F158 2 0.3049 0.1158 0.7362 1.0
F F159 2 0.3296 0.1980 0.0047 1.0
F F160 2 0.3499 0.0979 0.0893 1.0
F F161 2 0.4266 0.2369 0.0854 1.0
]
|
[0.289,0.276,0.284,0.281,0.253,0.161,0.229,0.292,0.267,0.271,0.241,0.22,0.572,0.206,0.196,0.239,0.572,0.268,0.266,0.468,1.0,0.761,0.712,0.503,0.421,0.415,0.403,0.365,0.312,0.301,0.247,0.22,0.207,0.207,0.183,0.183,0.176,0.172,0.169,0.166]
|
COD
|
2205041
|
C10H7Br5O
|
data_[H14C20Br10O2]
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 [P-1]
_cell_length_a [8.8895]
_cell_length_b [8.9281]
_cell_length_c [9.6787]
_cell_angle_alpha [98.3820]
_cell_angle_beta [113.1600]
_cell_angle_gamma [101.0600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C10Br5O]
_chemical_formula_sum '[H14 C20 Br10 O2]'
_cell_volume [671.9856]
_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 0.0300 0.8285 0.0669 1.0
H H1 2 0.0634 0.6624 0.0687 1.0
H H2 2 0.0746 0.2954 0.8821 1.0
H H3 2 0.0951 0.9466 0.6107 1.0
H H4 2 0.1515 0.7209 0.5325 1.0
H H5 2 0.1930 0.9530 0.7889 1.0
H H6 2 0.4064 0.6761 0.6482 1.0
C C7 2 0.0344 0.7451 0.1197 1.0
C C8 2 0.1932 0.9262 0.6881 1.0
C C9 2 0.1973 0.7531 0.6457 1.0
C C10 2 0.3201 0.8676 0.2894 1.0
C C11 2 0.3545 0.0127 0.6895 1.0
C C12 2 0.3750 0.0227 0.2851 1.0
C C13 2 0.3860 0.7588 0.7115 1.0
C C14 2 0.4079 0.1684 0.6862 1.0
C C15 2 0.4339 0.7744 0.3050 1.0
C C16 2 0.4666 0.9181 0.7046 1.0
Br Br17 2 0.0556 0.6104 0.7058 1.0
Br Br18 2 0.2248 0.1501 0.2684 1.0
Br Br19 2 0.2585 0.2952 0.6737 1.0
Br Br20 2 0.3564 0.5628 0.3072 1.0
Br Br21 2 0.4817 0.7515 0.9322 1.0
O O22 2 0.1616 0.8053 0.2785 1.0
]
|
[0.355,0.352,0.256,0.433,0.557,0.314,0.589,0.616,0.592,0.562,0.388,0.462,0.525,0.531,0.395,0.603,0.273,0.319,0.339,0.705,1.0,0.579,0.408,0.388,0.355,0.346,0.342,0.321,0.315,0.3,0.295,0.284,0.282,0.267,0.257,0.252,0.249,0.241,0.239,0.237]
|
COD
|
1542507
|
C11H12BrN3O
|
data_[H48C44Br4N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4965]
_cell_length_b [11.9528]
_cell_length_c [17.7702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C11BrN3O]
_chemical_formula_sum '[H48 C44 Br4 N12 O4]'
_cell_volume [1162.3832]
_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 0.0220 0.5460 0.6890 1.0
H H1 4 0.0655 0.5500 0.9395 1.0
H H2 4 0.0680 0.1490 0.8050 1.0
H H3 4 0.1304 0.6424 0.5504 1.0
H H4 4 0.1762 0.5441 0.4429 1.0
H H5 4 0.2089 0.2111 0.0834 1.0
H H6 4 0.2094 0.6764 0.8600 1.0
H H7 4 0.2472 0.7125 0.1337 1.0
H H8 4 0.2767 0.5375 0.1915 1.0
H H9 4 0.4493 0.1368 0.7040 1.0
H H10 4 0.4842 0.0788 0.1236 1.0
H H11 4 0.4843 0.2482 0.8412 1.0
C C12 4 0.1982 0.5316 0.9131 1.0
C C13 4 0.2630 0.6568 0.5229 1.0
C C14 4 0.2855 0.6071 0.8663 1.0
C C15 4 0.2902 0.5982 0.4598 1.0
C C16 4 0.3060 0.0751 0.4225 1.0
C C17 4 0.3438 0.1987 0.0566 1.0
C C18 4 0.3739 0.2364 0.4914 1.0
C C19 4 0.4088 0.5190 0.1648 1.0
C C20 4 0.4145 0.7109 0.1205 1.0
C C21 4 0.4882 0.5834 0.8270 1.0
C C22 4 0.4936 0.6197 0.4197 1.0
Br Br23 4 0.0645 0.1657 0.2372 1.0
N N24 4 0.2284 0.1499 0.4709 1.0
N N25 4 0.4287 0.7375 0.5472 1.0
N N26 4 0.4985 0.5957 0.1174 1.0
O O27 4 0.0672 0.0951 0.8351 1.0
]
|
[0.307,0.203,0.37,0.301,0.326,0.276,0.22,0.591,0.278,0.337,0.54,0.598,0.27,0.174,0.558,0.332,0.361,0.429,0.381,0.391,1.0,0.778,0.578,0.55,0.522,0.432,0.417,0.327,0.302,0.294,0.271,0.271,0.263,0.241,0.235,0.224,0.215,0.208,0.207,0.205]
|
COD
|
2206870
|
C10H15ClN2O
|
data_[H60C40N8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6309]
_cell_length_b [5.8963]
_cell_length_c [39.9390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H15C10N2ClO]
_chemical_formula_sum '[H60 C40 N8 Cl4 O4]'
_cell_volume [1090.5414]
_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 0.0173 0.6859 0.7567 1.0
H H1 4 0.0525 0.2568 0.0153 1.0
H H2 4 0.1039 0.8489 0.6264 1.0
H H3 4 0.1220 0.3921 0.4523 1.0
H H4 4 0.1485 0.8007 0.5614 1.0
H H5 4 0.1699 0.3368 0.8980 1.0
H H6 4 0.1780 0.8327 0.0937 1.0
H H7 4 0.1827 0.9417 0.8933 1.0
H H8 4 0.1860 0.1016 0.4916 1.0
H H9 4 0.1913 0.5927 0.1454 1.0
H H10 4 0.2023 0.2676 0.8594 1.0
H H11 4 0.2041 0.0819 0.6919 1.0
H H12 4 0.2168 0.5720 0.7805 1.0
H H13 4 0.2293 0.8220 0.7761 1.0
H H14 4 0.2485 0.6590 0.2028 1.0
C C15 4 0.0020 0.5204 0.6124 1.0
C C16 4 0.0263 0.2508 0.4496 1.0
C C17 4 0.0481 0.8063 0.8354 1.0
C C18 4 0.0636 0.0788 0.4728 1.0
C C19 4 0.0733 0.2653 0.8789 1.0
C C20 4 0.0772 0.3744 0.0313 1.0
C C21 4 0.1047 0.2278 0.6961 1.0
C C22 4 0.1524 0.7143 0.0779 1.0
C C23 4 0.2054 0.4904 0.5827 1.0
C C24 4 0.2449 0.6596 0.5588 1.0
N N25 4 0.1105 0.6991 0.7766 1.0
N N26 4 0.1207 0.4076 0.6423 1.0
Cl Cl27 4 0.1319 0.7940 0.2805 1.0
O O28 4 0.1891 0.2204 0.3389 1.0
]
|
[0.246,0.235,0.289,0.279,0.289,0.328,0.359,0.34,0.572,0.275,0.456,0.31,0.31,0.49,0.49,0.552,0.297,0.348,0.564,0.504,1.0,0.819,0.773,0.758,0.747,0.549,0.498,0.475,0.429,0.382,0.369,0.352,0.351,0.317,0.309,0.304,0.302,0.295,0.252,0.249]
|
COD
|
2232941
|
C36H42CoN8O4
|
data_[Co2H84C72N16O8]
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 [10.0368]
_cell_length_b [8.7865]
_cell_length_c [20.9683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH42C36(N2O)4]
_chemical_formula_sum '[Co2 H84 C72 N16 O8]'
_cell_volume [1781.7885]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0032 0.1309 0.6639 1.0
H H2 4 0.0115 0.1282 0.9292 1.0
H H3 4 0.0220 0.1288 0.0524 1.0
H H4 4 0.0274 0.0030 0.2466 1.0
H H5 4 0.0400 0.1117 0.5491 1.0
H H6 4 0.1420 0.7447 0.1545 1.0
H H7 4 0.1578 0.6250 0.3242 1.0
H H8 4 0.2903 0.0873 0.4051 1.0
H H9 4 0.3065 0.6978 0.9581 1.0
H H10 4 0.3240 0.6289 0.7230 1.0
H H11 4 0.3315 0.7110 0.5555 1.0
H H12 4 0.3386 0.2474 0.8391 1.0
H H13 4 0.3561 0.1259 0.2069 1.0
H H14 4 0.3657 0.5780 0.5128 1.0
H H15 4 0.3712 0.6149 0.3045 1.0
H H16 4 0.3770 0.5019 0.8742 1.0
H H17 4 0.4025 0.1411 0.9460 1.0
H H18 4 0.4030 0.0177 0.7147 1.0
H H19 4 0.4317 0.7343 0.4495 1.0
H H20 4 0.4733 0.0657 0.8961 1.0
H H21 4 0.4896 0.1906 0.3514 1.0
C C22 4 0.0596 0.0014 0.7457 1.0
C C23 4 0.0637 0.5768 0.5978 1.0
C C24 4 0.0781 0.0813 0.6919 1.0
C C25 4 0.0835 0.0778 0.0868 1.0
C C26 4 0.1545 0.6521 0.6480 1.0
C C27 4 0.1699 0.5717 0.2879 1.0
C C28 4 0.1941 0.1543 0.1270 1.0
C C29 4 0.2012 0.0516 0.5190 1.0
C C30 4 0.2062 0.0888 0.6790 1.0
C C31 4 0.2190 0.1768 0.6180 1.0
C C32 4 0.2630 0.5773 0.6886 1.0
C C33 4 0.2824 0.0751 0.1786 1.0
C C34 4 0.2967 0.5654 0.2761 1.0
C C35 4 0.3158 0.0142 0.7221 1.0
C C36 4 0.3599 0.1519 0.6019 1.0
C C37 4 0.3970 0.6764 0.5320 1.0
C C38 4 0.4182 0.2161 0.3730 1.0
C C39 4 0.4701 0.1577 0.9212 1.0
N N40 4 0.1288 0.1118 0.5582 1.0
N N41 4 0.3415 0.0782 0.5440 1.0
N N42 4 0.3779 0.0748 0.4028 1.0
N N43 4 0.3956 0.7172 0.9788 1.0
O O44 4 0.1498 0.5183 0.9670 1.0
O O45 4 0.4714 0.1952 0.6381 1.0
]
|
[0.184,0.224,0.31,0.467,0.201,0.194,0.12,0.354,0.191,0.225,0.357,0.267,0.374,0.273,0.37,0.494,0.461,0.445,0.569,0.405,1.0,0.651,0.419,0.359,0.339,0.31,0.304,0.291,0.243,0.232,0.216,0.196,0.185,0.181,0.175,0.174,0.174,0.172,0.165,0.161]
|
COD
|
2105258
|
C8H8N2O2
|
data_[H48.0C48.0N12.0O12]
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 [9.0070]
_cell_length_b [11.1331]
_cell_length_c [12.9526]
_cell_angle_alpha [65.1730]
_cell_angle_beta [80.6290]
_cell_angle_gamma [79.8620]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C4NO]
_chemical_formula_sum '[H48.0 C48.0 N12.0 O12]'
_cell_volume [1154.6277]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0045 0.8662 0.6825 0.7656
H H1 2 0.0054 0.7363 0.4536 0.5661
H H2 2 0.0072 0.6947 0.8563 0.2344
H H3 2 0.0137 0.0817 0.0613 0.4339
H H4 2 0.0184 0.6967 0.8772 0.7656
H H5 2 0.0221 0.2651 0.5541 0.4339
H H6 2 0.0264 0.9234 0.9322 0.5661
H H7 2 0.0314 0.8813 0.6702 0.2344
H H8 2 0.0537 0.2419 0.6638 0.5661
H H9 2 0.0540 0.7545 0.6322 0.7656
H H10 2 0.0583 0.0553 0.8696 0.4339
H H11 2 0.0634 0.5847 0.8270 0.7656
H H12 2 0.0637 0.5885 0.8007 0.2344
H H13 2 0.0681 0.0717 0.8578 0.5661
H H14 2 0.0744 0.7755 0.6131 0.2344
H H15 2 0.0767 0.2279 0.6766 0.4339
H H16 2 0.0835 0.9448 0.8178 0.4339
H H17 2 0.0960 0.9029 0.5585 0.7656
H H18 2 0.0976 0.5539 0.9283 0.2344
H H19 2 0.0996 0.1297 0.6138 0.5661
H H20 2 0.1001 0.1178 0.6245 0.4339
H H21 2 0.1150 0.9601 0.8073 0.5661
H H22 2 0.1201 0.7013 0.1787 0.5019
H H23 2 0.1219 0.5618 0.9448 0.7656
H H24 2 0.1289 0.5395 0.3593 0.4981
H H25 2 0.1310 0.5354 0.3749 0.5019
H H26 2 0.1376 0.9173 0.5520 0.2344
H H27 2 0.1500 0.7166 0.1679 0.4981
H H28 2 0.1702 0.4303 0.3057 0.4981
H H29 2 0.1759 0.5879 0.1309 0.5019
H H30 2 0.1859 0.4219 0.3271 0.5019
H H31 2 0.1926 0.6074 0.1144 0.4981
H H32 2 0.2123 0.3952 0.4314 0.4981
H H33 2 0.2144 0.7371 0.0558 0.5019
H H34 2 0.2321 0.0877 0.0540 0.5661
H H35 2 0.2372 0.7270 0.4483 0.4339
H H36 2 0.2377 0.4044 0.4456 0.5019
H H37 2 0.2569 0.7486 0.0503 0.4981
H H38 2 0.2622 0.7541 0.4330 0.5661
H H39 2 0.2701 0.0725 0.0731 0.4339
H H40 2 0.3491 0.5615 0.9434 0.2344
H H41 2 0.3500 0.9239 0.5520 0.7656
H H42 2 0.3758 0.5864 0.9299 0.7656
H H43 2 0.3897 0.9133 0.5718 0.2344
H H44 2 0.4648 0.4004 0.4454 0.4981
H H45 2 0.4687 0.7579 0.0489 0.5019
H H46 2 0.4908 0.4307 0.4311 0.5019
H H47 2 0.4921 0.2524 0.9285 0.4981
C C48 2 0.0119 0.9862 0.8624 0.4339
C C49 2 0.0191 0.1977 0.6222 0.5661
C C50 2 0.0331 0.1950 0.6307 0.4339
C C51 2 0.0376 0.9931 0.8547 0.5661
C C52 2 0.0835 0.8332 0.6359 0.7656
C C53 2 0.0882 0.6251 0.8519 0.2344
C C54 2 0.0983 0.6282 0.8690 0.7656
C C55 2 0.1107 0.9697 0.1959 0.5661
C C56 2 0.1111 0.8456 0.6258 0.2344
C C57 2 0.1195 0.8472 0.3131 0.4339
C C58 2 0.1202 0.8674 0.3122 0.5661
C C59 2 0.1302 0.9518 0.1973 0.4339
C C60 2 0.2017 0.6684 0.1337 0.5019
C C61 2 0.2033 0.4658 0.3546 0.4981
C C62 2 0.2148 0.4686 0.3689 0.5019
C C63 2 0.2297 0.6787 0.1250 0.4981
C C64 2 0.2301 0.7962 0.6886 0.7656
C C65 2 0.2350 0.6837 0.8065 0.2344
C C66 2 0.2378 0.0232 0.1302 0.5661
C C67 2 0.2385 0.6921 0.8042 0.7656
C C68 2 0.2441 0.7959 0.3736 0.4339
C C69 2 0.2493 0.7880 0.6908 0.2344
C C70 2 0.2549 0.8222 0.3583 0.5661
C C71 2 0.2631 0.0028 0.1473 0.4339
C C72 2 0.3465 0.6360 0.1880 0.5019
C C73 2 0.3531 0.5368 0.3056 0.5019
C C74 2 0.3543 0.5154 0.3050 0.4981
C C75 2 0.3551 0.8575 0.6277 0.7656
C C76 2 0.3570 0.6324 0.8698 0.2344
C C77 2 0.3673 0.6225 0.1907 0.4981
C C78 2 0.3697 0.6541 0.8549 0.7656
C C79 2 0.3776 0.3752 0.7870 0.4981
C C80 2 0.3777 0.9798 0.1790 0.5661
C C81 2 0.3813 0.8423 0.6452 0.2344
C C82 2 0.3830 0.8480 0.3220 0.4339
C C83 2 0.3837 0.8808 0.2902 0.5661
C C84 2 0.3870 0.4400 0.7095 0.5019
C C85 2 0.3880 0.4755 0.6762 0.4981
C C86 2 0.3903 0.9475 0.2107 0.4339
C C87 2 0.3911 0.3420 0.8212 0.5019
C C88 2 0.4727 0.6945 0.1257 0.5019
C C89 2 0.4741 0.4686 0.3705 0.4981
C C90 2 0.4850 0.4974 0.3557 0.5019
C C91 2 0.4919 0.8194 0.6802 0.7656
C C92 2 0.4947 0.2116 0.2880 0.2344
C C93 2 0.4951 0.6879 0.8227 0.2344
C C94 2 0.4965 0.7197 0.7913 0.7656
C C95 2 0.4991 0.6772 0.1454 0.4981
N N96 2 0.2361 0.3427 0.8110 0.4981
N N97 2 0.2468 0.4556 0.6804 0.5019
N N98 2 0.2571 0.5075 0.6295 0.4981
N N99 2 0.2575 0.2954 0.8637 0.5019
N N100 2 0.3524 0.1810 0.3130 0.2344
N N101 2 0.3632 0.2963 0.1797 0.7656
N N102 2 0.3724 0.3474 0.1323 0.2344
N N103 2 0.3747 0.1335 0.3618 0.7656
N N104 2 0.4665 0.0242 0.8183 0.4339
N N105 2 0.4735 0.1395 0.6843 0.5661
N N106 2 0.4819 0.1894 0.6368 0.4339
N N107 2 0.4872 0.9781 0.8667 0.5661
O O108 2 0.2800 0.2036 0.2765 0.7656
O O109 2 0.2968 0.3688 0.0940 0.7656
O O110 2 0.1580 0.4268 0.7117 0.4981
O O111 2 0.1637 0.3630 0.7773 0.5019
O O112 2 0.1655 0.2622 0.8941 0.4981
O O113 2 0.1804 0.5277 0.5947 0.5019
O O114 2 0.2736 0.2663 0.2144 0.2344
O O115 2 0.2817 0.1009 0.3965 0.2344
O O116 2 0.3838 0.1113 0.7223 0.4339
O O117 2 0.3901 0.0503 0.7834 0.5661
O O118 2 0.3971 0.9460 0.9040 0.4339
O O119 2 0.4049 0.2142 0.6002 0.5661
]
|
[0.303,0.273,0.168,0.624,0.339,0.344,0.564,0.34,0.233,0.111,0.312,0.456,0.661,0.312,0.467,0.249,0.372,0.357,0.37,0.599,1.0,0.363,0.284,0.175,0.147,0.141,0.13,0.104,0.082,0.077,0.069,0.06,0.056,0.049,0.049,0.045,0.043,0.041,0.04,0.039]
|
COD
|
2219876
|
C25H22N4O4
|
data_[H44C50N8O8]
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 [8.0030]
_cell_length_b [9.7980]
_cell_length_c [14.4250]
_cell_angle_alpha [90.8440]
_cell_angle_beta [92.3100]
_cell_angle_gamma [101.2020]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C25(NO)4]
_chemical_formula_sum '[H44 C50 N8 O8]'
_cell_volume [1108.3683]
_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 0.0185 0.3181 0.1191 1.0
H H1 2 0.0270 0.1724 0.2673 1.0
H H2 2 0.0626 0.0221 0.3838 1.0
H H3 2 0.0982 0.6764 0.2660 1.0
H H4 2 0.1232 0.2581 0.8189 1.0
H H5 2 0.1474 0.1131 0.0575 1.0
H H6 2 0.1593 0.1557 0.5845 1.0
H H7 2 0.1660 0.5430 0.6346 1.0
H H8 2 0.1849 0.0370 0.9665 1.0
H H9 2 0.2181 0.5341 0.3692 1.0
H H10 2 0.2218 0.8624 0.8242 1.0
H H11 2 0.2725 0.3070 0.4338 1.0
H H12 2 0.2755 0.4031 0.9318 1.0
H H13 2 0.3115 0.1712 0.0035 1.0
H H14 2 0.3173 0.6147 0.0303 1.0
H H15 2 0.3374 0.1452 0.2470 1.0
H H16 2 0.3500 0.6111 0.3001 1.0
H H17 2 0.3738 0.4403 0.7019 1.0
H H18 2 0.3915 0.2467 0.1657 1.0
H H19 2 0.4148 0.1824 0.6676 1.0
H H20 2 0.4702 0.7864 0.7626 1.0
H H21 2 0.4805 0.1987 0.4986 1.0
C C22 2 0.0113 0.5967 0.8679 1.0
C C23 2 0.0377 0.6174 0.2198 1.0
C C24 2 0.0401 0.9895 0.6507 1.0
C C25 2 0.0611 0.9016 0.7210 1.0
C C26 2 0.0789 0.4895 0.2006 1.0
C C27 2 0.0950 0.3442 0.8309 1.0
C C28 2 0.1453 0.5585 0.9177 1.0
C C29 2 0.1725 0.0950 0.6320 1.0
C C30 2 0.1861 0.4307 0.8986 1.0
C C31 2 0.2107 0.9204 0.7748 1.0
C C32 2 0.2354 0.0883 0.0212 1.0
C C33 2 0.2437 0.6503 0.9900 1.0
C C34 2 0.2795 0.5727 0.6206 1.0
C C35 2 0.2964 0.5206 0.3218 1.0
C C36 2 0.3243 0.1123 0.6823 1.0
C C37 2 0.3243 0.6777 0.5606 1.0
C C38 2 0.3271 0.8619 0.0688 1.0
C C39 2 0.3319 0.0010 0.0769 1.0
C C40 2 0.3426 0.0258 0.7545 1.0
C C41 2 0.3860 0.3378 0.4202 1.0
C C42 2 0.4034 0.5113 0.6600 1.0
C C43 2 0.4245 0.1761 0.2039 1.0
C C44 2 0.4285 0.4471 0.3612 1.0
C C45 2 0.4400 0.8249 0.1408 1.0
C C46 2 0.4905 0.7266 0.5405 1.0
N N47 2 0.1922 0.7407 0.5131 1.0
N N48 2 0.2314 0.7778 0.9992 1.0
N N49 2 0.4466 0.0591 0.1456 1.0
N N50 2 0.4987 0.0512 0.8088 1.0
O O51 2 0.0432 0.6894 0.5266 1.0
O O52 2 0.2066 0.4384 0.2469 1.0
O O53 2 0.2369 0.8381 0.4640 1.0
O O54 2 0.4853 0.7149 0.1573 1.0
]
|
[0.25,0.266,0.219,0.25,0.319,0.295,0.282,0.159,0.187,0.145,0.534,0.321,0.327,0.456,0.309,0.321,0.202,0.584,0.295,0.47,1.0,0.775,0.762,0.711,0.671,0.576,0.374,0.346,0.335,0.273,0.189,0.178,0.167,0.137,0.119,0.118,0.113,0.103,0.102,0.101]
|
COD
|
2012640
|
C28H16Fe2N8S20Se8
|
data_[Fe2H16C28Se8S20N8]
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
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5466]
_cell_length_b [12.1018]
_cell_length_c [12.9993]
_cell_angle_alpha [109.2930]
_cell_angle_beta [99.9660]
_cell_angle_gamma [95.1400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH8C14Se4(S5N2)2]
_chemical_formula_sum '[Fe2 H16 C28 Se8 S20 N8]'
_cell_volume [1234.1773]
_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 0.4114 0.4616 0.8771 1.0
H H1 2 0.0638 0.9483 0.3547 1.0
H H2 2 0.1158 0.0432 0.3010 1.0
H H3 2 0.1537 0.0575 0.7791 1.0
H H4 2 0.1997 0.9976 0.6609 1.0
H H5 2 0.2951 0.9704 0.1515 1.0
H H6 2 0.3460 0.0204 0.9965 1.0
H H7 2 0.4419 0.1461 0.0814 1.0
H H8 2 0.4818 0.9875 0.1490 1.0
Se Se9 2 0.0005 0.6339 0.3826 1.0
C C10 2 0.0238 0.7563 0.5211 1.0
C C11 2 0.0451 0.0255 0.3482 1.0
Se Se12 2 0.1053 0.3817 0.2200 1.0
C C13 2 0.1257 0.7522 0.6105 1.0
C C14 2 0.1282 0.9863 0.7102 1.0
C C15 2 0.1507 0.5537 0.4395 1.0
C C16 2 0.1935 0.4515 0.3735 1.0
C C17 2 0.2142 0.2510 0.2024 1.0
C C18 2 0.2173 0.5863 0.0544 1.0
C C19 2 0.2248 0.6625 0.9903 1.0
Se Se20 2 0.2439 0.6254 0.5917 1.0
C C21 2 0.3173 0.2458 0.2917 1.0
Se Se22 2 0.3462 0.3722 0.4295 1.0
C C23 2 0.3525 0.0824 0.0700 1.0
C C24 2 0.3886 0.0297 0.1601 1.0
C C25 2 0.4846 0.6922 0.3339 1.0
C C26 2 0.4855 0.2252 0.7216 1.0
S S27 2 0.0740 0.7422 0.1291 1.0
S S28 2 0.1030 0.1388 0.4857 1.0
S S29 2 0.1667 0.1425 0.0689 1.0
S S30 2 0.1668 0.8578 0.7459 1.0
S S31 2 0.3070 0.4579 0.0236 1.0
S S32 2 0.3211 0.6308 0.8793 1.0
S S33 2 0.3942 0.8706 0.4299 1.0
S S34 2 0.3972 0.2650 0.8367 1.0
S S35 2 0.4326 0.1369 0.3013 1.0
S S36 2 0.4604 0.4475 0.7107 1.0
N N37 2 0.1374 0.6205 0.1349 1.0
N N38 2 0.1488 0.7534 0.0236 1.0
N N39 2 0.4192 0.7342 0.4201 1.0
N N40 2 0.4709 0.8780 0.3240 1.0
]
|
[0.318,0.412,0.636,0.621,0.457,0.736,0.302,0.483,0.539,0.465,0.303,0.436,0.679,0.624,0.607,0.278,0.759,0.286,0.537,0.352,1.0,0.786,0.64,0.636,0.606,0.594,0.592,0.589,0.567,0.557,0.518,0.512,0.511,0.51,0.496,0.47,0.467,0.457,0.45,0.444]
|
COD
|
1546713
|
C18H36N2P2
|
data_[P8H144C72N8]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.3277]
_cell_length_b [12.3257]
_cell_length_c [15.5274]
_cell_angle_alpha [112.5896]
_cell_angle_beta [90.7806]
_cell_angle_gamma [92.9221]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH18C9N]
_chemical_formula_sum '[P8 H144 C72 N8]'
_cell_volume [1997.7385]
_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 2 0.2144 0.2317 0.6695 1.0
P P1 2 0.2208 0.1410 0.1898 1.0
P P2 2 0.2780 0.2457 0.1208 1.0
P P3 2 0.3069 0.0836 0.6080 1.0
H H4 2 0.0011 0.9238 0.5654 1.0
H H5 2 0.0144 0.2647 0.1675 1.0
H H6 2 0.0159 0.5455 0.1326 1.0
H H7 2 0.0349 0.6303 0.8565 1.0
H H8 2 0.0351 0.0609 0.6224 1.0
H H9 2 0.0394 0.8255 0.6974 1.0
H H10 2 0.0412 0.5750 0.2914 1.0
H H11 2 0.0415 0.3709 0.0169 1.0
H H12 2 0.0430 0.0121 0.3307 1.0
H H13 2 0.0491 0.6311 0.7543 1.0
H H14 2 0.0550 0.7383 0.5330 1.0
H H15 2 0.0818 0.6720 0.1904 1.0
H H16 2 0.0969 0.9222 0.1302 1.0
H H17 2 0.0994 0.8059 0.0371 1.0
H H18 2 0.0994 0.0238 0.8068 1.0
H H19 2 0.1031 0.6545 0.5818 1.0
H H20 2 0.1110 0.8384 0.4449 1.0
H H21 2 0.1137 0.0145 0.0127 1.0
H H22 2 0.1149 0.3844 0.6030 1.0
H H23 2 0.1185 0.4541 0.3653 1.0
H H24 2 0.1277 0.2653 0.9763 1.0
H H25 2 0.1330 0.3696 0.9389 1.0
H H26 2 0.1511 0.9008 0.9269 1.0
H H27 2 0.1558 0.1199 0.7710 1.0
H H28 2 0.1564 0.4451 0.5331 1.0
H H29 2 0.1593 0.3250 0.3055 1.0
H H30 2 0.1790 0.8209 0.7101 1.0
H H31 2 0.1808 0.5947 0.2856 1.0
H H32 2 0.1844 0.5742 0.0532 1.0
H H33 2 0.1862 0.8233 0.1242 1.0
H H34 2 0.1926 0.5067 0.6419 1.0
H H35 2 0.1996 0.2120 0.4818 1.0
H H36 2 0.2089 0.9288 0.4321 1.0
H H37 2 0.2210 0.7900 0.3805 1.0
H H38 2 0.2353 0.4481 0.8155 1.0
H H39 2 0.2368 0.0179 0.9642 1.0
H H40 2 0.2378 0.0276 0.7882 1.0
H H41 2 0.2424 0.6700 0.4752 1.0
H H42 2 0.2493 0.4372 0.3264 1.0
H H43 2 0.2669 0.5948 0.1431 1.0
H H44 2 0.2690 0.2817 0.4278 1.0
H H45 2 0.2737 0.5484 0.7781 1.0
H H46 2 0.2827 0.7650 0.9498 1.0
H H47 2 0.2980 0.0165 0.2946 1.0
H H48 2 0.2994 0.7285 0.5788 1.0
H H49 2 0.3183 0.8825 0.2296 1.0
H H50 2 0.3398 0.2056 0.4723 1.0
H H51 2 0.3415 0.3188 0.9864 1.0
H H52 2 0.3425 0.4489 0.9868 1.0
H H53 2 0.3457 0.5387 0.8640 1.0
H H54 2 0.3673 0.4764 0.5138 1.0
H H55 2 0.3698 0.7604 0.0870 1.0
H H56 2 0.3739 0.8709 0.9552 1.0
H H57 2 0.3807 0.5927 0.6757 1.0
H H58 2 0.3840 0.2999 0.8094 1.0
H H59 2 0.3975 0.4281 0.0744 1.0
H H60 2 0.4164 0.9191 0.4795 1.0
H H61 2 0.4169 0.7802 0.4532 1.0
H H62 2 0.4216 0.9619 0.3007 1.0
H H63 2 0.4377 0.1725 0.2791 1.0
H H64 2 0.4454 0.8699 0.5585 1.0
H H65 2 0.4477 0.9029 0.7402 1.0
H H66 2 0.4514 0.5704 0.3176 1.0
H H67 2 0.4593 0.3897 0.5276 1.0
H H68 2 0.4614 0.1135 0.8440 1.0
H H69 2 0.4684 0.7441 0.0104 1.0
H H70 2 0.4709 0.0550 0.9194 1.0
H H71 2 0.4822 0.4558 0.2299 1.0
H H72 2 0.4902 0.4168 0.3672 1.0
H H73 2 0.4923 0.2798 0.7409 1.0
H H74 2 0.4928 0.8528 0.8151 1.0
H H75 2 0.4963 0.3922 0.8373 1.0
C C76 2 0.0023 0.3492 0.1922 1.0
C C77 2 0.0218 0.9843 0.6273 1.0
C C78 2 0.0893 0.5860 0.1682 1.0
C C79 2 0.1087 0.5508 0.2498 1.0
C C80 2 0.1162 0.8305 0.6691 1.0
C C81 2 0.1176 0.7308 0.5752 1.0
C C82 2 0.1206 0.3499 0.9937 1.0
C C83 2 0.1220 0.4188 0.2234 1.0
C C84 2 0.1348 0.9534 0.6661 1.0
C C85 2 0.1476 0.8636 0.0890 1.0
C C86 2 0.1591 0.0388 0.7671 1.0
C C87 2 0.1663 0.4078 0.3133 1.0
C C88 2 0.1788 0.4311 0.5890 1.0
C C89 2 0.1803 0.9684 0.9825 1.0
C C90 2 0.1950 0.5509 0.1070 1.0
C C91 2 0.1954 0.8523 0.4372 1.0
C C92 2 0.2140 0.4188 0.0703 1.0
C C93 2 0.2383 0.7369 0.5359 1.0
C C94 2 0.2417 0.9247 0.0507 1.0
C C95 2 0.2664 0.8521 0.5219 1.0
C C96 2 0.2734 0.2561 0.4802 1.0
C C97 2 0.2919 0.3641 0.5717 1.0
C C98 2 0.3026 0.4939 0.8047 1.0
C C99 2 0.3282 0.8361 0.9932 1.0
C C100 2 0.3347 0.4022 0.0255 1.0
C C101 2 0.3561 0.9620 0.2588 1.0
C C102 2 0.3859 0.4099 0.7362 1.0
C C103 2 0.3946 0.4407 0.5573 1.0
C C104 2 0.3981 0.8556 0.5014 1.0
C C105 2 0.4042 0.0019 0.1823 1.0
C C106 2 0.4136 0.7998 0.0513 1.0
C C107 2 0.4430 0.5380 0.6465 1.0
C C108 2 0.4450 0.3391 0.7854 1.0
C C109 2 0.4824 0.1148 0.2309 1.0
C C110 2 0.4824 0.9094 0.1176 1.0
C C111 2 0.4845 0.4817 0.7118 1.0
N N112 2 0.2114 0.3744 0.1491 1.0
N N113 2 0.2398 0.9582 0.6087 1.0
N N114 2 0.3090 0.0271 0.1252 1.0
N N115 2 0.3241 0.3237 0.6486 1.0
]
|
[0.165,0.16,0.174,0.192,0.435,0.197,0.278,0.411,0.479,0.189,0.355,0.157,0.264,0.28,0.357,0.428,0.423,0.219,0.224,0.281,1.0,0.85,0.562,0.486,0.409,0.358,0.333,0.308,0.295,0.256,0.223,0.202,0.2,0.199,0.197,0.195,0.194,0.192,0.19,0.189]
|
COD
|
2241069
|
C20H25I2N
|
data_[H200C160I16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [37.7780]
_cell_length_b [6.6323]
_cell_length_c [17.0210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H25C20I2N]
_chemical_formula_sum '[H200 C160 I16 N8]'
_cell_volume [4192.3727]
_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 0.0086 0.3743 0.6396 1.0
H H1 8 0.0118 0.3115 0.4026 1.0
H H2 8 0.0271 0.0865 0.0491 1.0
H H3 8 0.0408 0.1652 0.7787 1.0
H H4 8 0.0575 0.2893 0.9063 1.0
H H5 8 0.0589 0.1532 0.2470 1.0
H H6 8 0.0661 0.2774 0.6345 1.0
H H7 8 0.0932 0.3494 0.3456 1.0
H H8 8 0.1043 0.4933 0.5879 1.0
H H9 8 0.1095 0.2281 0.4735 1.0
H H10 8 0.1231 0.2134 0.1893 1.0
H H11 8 0.1287 0.1264 0.7230 1.0
H H12 8 0.1399 0.2902 0.8717 1.0
H H13 8 0.1423 0.0065 0.5606 1.0
H H14 8 0.1532 0.4018 0.8012 1.0
H H15 8 0.1537 0.0629 0.3310 1.0
H H16 8 0.1625 0.2199 0.1716 1.0
H H17 8 0.1655 0.1417 0.6931 1.0
H H18 8 0.1712 0.4484 0.8899 1.0
H H19 8 0.1822 0.0584 0.9573 1.0
H H20 8 0.1891 0.0965 0.2971 1.0
H H21 8 0.2089 0.2799 0.7572 1.0
H H22 8 0.2130 0.2199 0.9657 1.0
H H23 8 0.2192 0.0041 0.9332 1.0
H H24 8 0.2352 0.1413 0.8147 1.0
C C25 8 0.0118 0.3490 0.0955 1.0
C C26 8 0.0239 0.4640 0.6204 1.0
C C27 8 0.0352 0.2137 0.0670 1.0
C C28 8 0.0547 0.0860 0.8178 1.0
C C29 8 0.0583 0.4058 0.6176 1.0
C C30 8 0.0647 0.1603 0.8946 1.0
C C31 8 0.0654 0.1040 0.2988 1.0
C C32 8 0.0706 0.2710 0.0659 1.0
C C33 8 0.0810 0.4644 0.0903 1.0
C C34 8 0.0854 0.0452 0.9554 1.0
C C35 8 0.0860 0.2209 0.3579 1.0
C C36 8 0.0957 0.1276 0.0372 1.0
C C37 8 0.0958 0.1477 0.4347 1.0
C C38 8 0.1273 0.0764 0.0840 1.0
C C39 8 0.1412 0.1363 0.1688 1.0
C C40 8 0.1506 0.0541 0.7190 1.0
C C41 8 0.1605 0.3451 0.8536 1.0
C C42 8 0.1704 0.0011 0.8019 1.0
C C43 8 0.2018 0.1092 0.9342 1.0
C C44 8 0.2182 0.2516 0.8131 1.0
I I45 8 0.1949 0.4213 0.5775 1.0
I I46 8 0.2476 0.4877 0.3636 1.0
N N47 8 0.1877 0.1800 0.8504 1.0
]
|
[0.212,0.34,0.984,0.626,0.298,0.961,0.63,0.394,0.501,0.117,0.61,0.643,0.842,0.33,0.707,0.809,0.499,0.37,0.954,0.554,1.0,0.99,0.858,0.721,0.721,0.657,0.616,0.585,0.525,0.406,0.392,0.39,0.372,0.364,0.333,0.317,0.305,0.279,0.237,0.224]
|
COD
|
1550276
|
C2H10N4O8S4
|
data_[H20C4S8N8O16]
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 [5.1371]
_cell_length_b [9.5237]
_cell_length_c [12.9884]
_cell_angle_alpha [106.5210]
_cell_angle_beta [96.0670]
_cell_angle_gamma [95.6180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5CS2(NO2)2]
_chemical_formula_sum '[H20 C4 S8 N8 O16]'
_cell_volume [600.3199]
_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 0.1120 0.7430 0.1730 1.0
H H1 2 0.1390 0.8920 0.4470 1.0
H H2 2 0.2330 0.5580 0.6060 1.0
H H3 2 0.2510 0.4470 0.9090 1.0
H H4 2 0.2560 0.5820 0.8830 1.0
H H5 2 0.2900 0.9640 0.7410 1.0
H H6 2 0.3030 0.7150 0.2540 1.0
H H7 2 0.3290 0.9250 0.0570 1.0
H H8 2 0.4150 0.6600 0.5730 1.0
H H9 2 0.4700 0.9090 0.6590 1.0
C C10 2 0.0307 0.5578 0.1981 1.0
C C11 2 0.2431 0.7592 0.6840 1.0
S S12 2 0.0107 0.7465 0.7741 1.0
S S13 2 0.1694 0.4650 0.2868 1.0
S S14 2 0.2266 0.2004 0.5440 1.0
S S15 2 0.3434 0.1777 0.9700 1.0
N N16 2 0.1645 0.6848 0.2074 1.0
N N17 2 0.1834 0.4961 0.8688 1.0
N N18 2 0.3027 0.6450 0.6128 1.0
N N19 2 0.3468 0.8945 0.6963 1.0
O O20 2 0.0718 0.8091 0.4494 1.0
O O21 2 0.1721 0.1102 0.8690 1.0
O O22 2 0.2632 0.0758 0.4505 1.0
O O23 2 0.2923 0.1054 0.0520 1.0
O O24 2 0.2952 0.3387 0.5220 1.0
O O25 2 0.3335 0.3341 0.0107 1.0
O O26 2 0.3620 0.1912 0.6440 1.0
O O27 2 0.3693 0.8386 0.0499 1.0
]
|
[0.288,0.405,0.297,0.261,0.268,0.317,0.236,0.394,0.269,0.385,0.423,0.329,0.293,0.512,0.53,0.65,0.219,0.802,0.557,0.631,1.0,0.815,0.78,0.75,0.725,0.605,0.6,0.543,0.533,0.515,0.465,0.458,0.436,0.417,0.416,0.406,0.389,0.385,0.376,0.369]
|
COD
|
2228014
|
C10H12Gd2O14
|
data_[Gd2H12C10O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8150]
_cell_length_b [6.9820]
_cell_length_c [8.9970]
_cell_angle_alpha [104.7590]
_cell_angle_beta [108.1100]
_cell_angle_gamma [104.3200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdH6C5O7]
_chemical_formula_sum '[Gd2 H12 C10 O14]'
_cell_volume [367.7983]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.1553 0.3458 0.3619 1.0
H H1 2 0.2180 0.7570 0.2810 1.0
H H2 2 0.2790 0.4864 0.9633 0.75
H H3 2 0.3170 0.4456 0.0469 0.25
H H4 2 0.3209 0.3121 0.8787 0.25
H H5 2 0.3517 0.7421 0.9503 0.25
H H6 2 0.3782 0.2047 0.0552 0.75
H H7 2 0.4012 0.8285 0.9405 0.75
H H8 2 0.4030 0.7630 0.3700 1.0
H H9 2 0.4304 0.1384 0.0627 0.25
H H10 2 0.4800 0.6550 0.1242 0.75
C C11 2 0.0433 0.9226 0.0367 1.0
C C12 2 0.1222 0.0203 0.5547 1.0
C C13 2 0.3614 0.6107 0.7255 1.0
C C14 2 0.4120 0.4020 0.9950 0.25
C C15 2 0.4343 0.5720 0.0070 0.75
C C16 2 0.4651 0.7225 0.9107 1.0
O O17 2 0.0130 0.7483 0.9331 1.0
O O18 2 0.1324 0.9831 0.1924 1.0
O O19 2 0.1523 0.5226 0.6494 1.0
O O20 2 0.1538 0.9183 0.6500 1.0
O O21 2 0.2680 0.1539 0.5394 1.0
O O22 2 0.2703 0.6881 0.3356 1.0
O O23 2 0.4788 0.5964 0.6393 1.0
]
|
[0.459,0.301,0.374,0.16,0.432,0.504,0.516,0.538,0.52,0.499,0.47,0.549,0.366,0.372,0.517,0.507,0.505,0.477,0.572,0.528,1.0,0.959,0.942,0.783,0.734,0.706,0.683,0.653,0.646,0.634,0.616,0.604,0.594,0.59,0.58,0.577,0.566,0.554,0.552,0.55]
|
COD
|
2108120
|
C4H14N2O3S2
|
data_[H28C8S4N4O6]
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 [6.0538]
_cell_length_b [8.5273]
_cell_length_c [9.3869]
_cell_angle_alpha [73.6230]
_cell_angle_beta [82.6810]
_cell_angle_gamma [84.2070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C4S2N2O3]
_chemical_formula_sum '[H28 C8 S4 N4 O6]'
_cell_volume [460.0498]
_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 0.1341 0.0718 0.0805 1.0
H H1 2 0.1520 0.6210 0.6160 1.0
H H2 2 0.1595 0.8965 0.5252 1.0
H H3 2 0.1960 0.3540 0.0500 1.0
H H4 2 0.2423 0.1210 0.2077 1.0
H H5 2 0.2580 0.3040 0.9060 1.0
H H6 2 0.2634 0.8398 0.6818 1.0
H H7 2 0.3190 0.6490 0.4810 1.0
H H8 2 0.3707 0.1515 0.4442 1.0
H H9 2 0.3958 0.9499 0.8930 1.0
H H10 2 0.4020 0.5930 0.6220 1.0
H H11 2 0.4300 0.3200 0.9900 1.0
H H12 2 0.4550 0.8960 0.1479 1.0
H H13 2 0.4714 0.1007 0.6019 1.0
C C14 2 0.2660 0.1176 0.1023 1.0
C C15 2 0.2861 0.8333 0.5773 1.0
C C16 2 0.4747 0.0068 0.0796 1.0
C C17 2 0.4968 0.0908 0.4985 1.0
S S18 2 0.0485 0.2690 0.7128 1.0
S S19 2 0.1915 0.5852 0.2128 1.0
N N20 2 0.2882 0.2887 0.0020 1.0
N N21 2 0.2889 0.6577 0.5757 1.0
O O22 2 0.1141 0.4167 0.2488 1.0
O O23 2 0.2464 0.6464 0.0488 1.0
O O24 2 0.3934 0.5821 0.2891 1.0
]
|
[0.261,0.249,0.284,0.469,0.22,0.341,0.321,0.497,0.434,0.558,0.405,0.734,0.305,0.581,0.211,0.532,0.637,0.602,0.634,0.361,1.0,0.534,0.419,0.361,0.338,0.282,0.267,0.263,0.247,0.237,0.231,0.218,0.215,0.204,0.189,0.186,0.183,0.182,0.18,0.179]
|
COD
|
2016928
|
C12H36Bi3Cl3N6O12
|
data_[Bi9H102.06C36N18Cl9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
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 [R32]
_cell_length_a [8.0903]
_cell_length_b [8.0903]
_cell_length_c [35.6120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Bi9H102.06C36N18Cl9O36]
_chemical_formula_sum '[Bi9 H102.06 C36 N18 Cl9 O36]'
_cell_volume [2018.6278]
_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
[
Bi Bi0 9 0.0000 0.7302 0.0000 1.0
H H1 18 0.0000 0.8137 0.8841 1.0
H H2 18 0.0001 0.2934 0.9135 1.0
H H3 18 0.0120 0.2700 0.1780 1.0
H H4 18 0.0182 0.7928 0.2547 1.0
H H5 18 0.0194 0.7926 0.4119 1.0
H H6 18 0.0233 0.1117 0.5397 0.67
C C7 18 -0.0000 0.8207 0.9121 1.0
C C8 18 0.0001 0.1814 0.9254 1.0
N N9 18 0.0005 0.6530 0.9281 1.0
Cl Cl10 6 0.0000 0.0000 0.3338 1.0
Cl Cl11 6 0.0000 0.0000 0.1977 0.5
O O12 6 0.0000 0.0000 0.1977 0.5
O O13 18 0.0001 0.2032 0.0350 1.0
O O14 9 0.0000 0.2919 0.5000 1.0
O O15 6 0.0000 0.0000 0.5459 1.0
]
|
[0.744,0.873,0.583,0.667,0.85,0.656,0.377,0.972,0.879,0.612,0.436,0.639,0.894,0.944,0.672,0.726,0.946,0.969,0.473,0.532,1.0,0.815,0.725,0.714,0.597,0.554,0.545,0.545,0.544,0.543,0.537,0.529,0.523,0.522,0.518,0.508,0.504,0.479,0.47,0.463]
|
COD
|
2102846
|
C5H13ClN2O2
|
data_[H26C10N4Cl2O4]
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]
_cell_length_a [4.9826]
_cell_length_b [7.9637]
_cell_length_c [9.9480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13C5N2ClO2]
_chemical_formula_sum '[H26 C10 N4 Cl2 O4]'
_cell_volume [391.9018]
_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 0.0031 0.5873 0.1908 1.0
H H1 2 0.0088 0.3644 0.6063 1.0
H H2 2 0.0786 0.2127 0.1734 1.0
H H3 2 0.1273 0.3109 0.3315 1.0
H H4 2 0.1646 0.9387 0.2716 1.0
H H5 2 0.2154 0.6227 0.5875 1.0
H H6 2 0.2211 0.0150 0.4292 1.0
H H7 2 0.2924 0.5393 0.7495 1.0
H H8 2 0.3347 0.2507 0.9353 1.0
H H9 2 0.3379 0.9224 0.6999 1.0
H H10 2 0.4114 0.8078 0.8505 1.0
H H11 2 0.4382 0.1780 0.7983 1.0
H H12 2 0.4458 0.5849 0.0551 1.0
C C13 2 0.0234 0.7518 0.7411 1.0
C C14 2 0.0754 0.9623 0.0016 1.0
C C15 2 0.1367 0.5971 0.6787 1.0
C C16 2 0.1609 0.0230 0.8662 1.0
C C17 2 0.2523 0.8731 0.7863 1.0
N N18 2 0.0790 0.9693 0.3561 1.0
N N19 2 0.3904 0.1432 0.8900 1.0
Cl Cl20 2 0.4016 0.2206 0.5793 1.0
O O21 2 0.1740 0.4397 0.9951 1.0
O O22 2 0.2588 0.9341 0.0959 1.0
]
|
[0.268,0.212,0.696,0.506,0.506,0.696,0.879,0.447,0.478,0.478,0.447,0.265,0.737,0.655,0.56,0.56,0.265,0.681,0.445,0.714,1.0,0.905,0.814,0.788,0.786,0.756,0.69,0.66,0.654,0.651,0.642,0.593,0.568,0.557,0.534,0.529,0.528,0.514,0.505,0.496]
|
COD
|
2209223
|
C29H25N4O2P
|
data_[P2H50C58N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2719]
_cell_length_b [10.1752]
_cell_length_c [14.3413]
_cell_angle_alpha [83.5800]
_cell_angle_beta [89.4180]
_cell_angle_gamma [73.2510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH25C29(N2O)2]
_chemical_formula_sum '[P2 H50 C58 N8 O4]'
_cell_volume [1287.1371]
_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 0.2080 0.1937 0.2938 1.0
H H1 2 0.0085 0.9011 0.6010 1.0
H H2 2 0.0357 0.5754 0.7913 1.0
H H3 2 0.0695 0.2183 0.5637 1.0
H H4 2 0.0840 0.3144 0.8233 1.0
H H5 2 0.1003 0.0089 0.9686 0.5
H H6 2 0.1151 0.9844 0.8633 0.5
H H7 2 0.1159 0.8517 0.9666 0.5
H H8 2 0.1330 0.4534 0.3741 1.0
H H9 2 0.1337 0.9666 0.8181 0.5
H H10 2 0.1477 0.7262 0.1473 1.0
H H11 2 0.1613 0.8238 0.4091 1.0
H H12 2 0.1774 0.8070 0.9682 0.5
H H13 2 0.1897 0.2861 0.6798 1.0
H H14 2 0.2004 0.1359 0.1076 1.0
H H15 2 0.2296 0.5345 0.4959 1.0
H H16 2 0.2304 0.8783 0.8071 0.5
H H17 2 0.2526 0.8976 -0.0000 0.5
H H18 2 0.2649 0.8318 0.5861 1.0
H H19 2 0.2734 0.2199 0.9641 1.0
H H20 2 0.2737 0.8380 0.8460 0.5
H H21 2 0.2940 0.5024 0.7724 1.0
H H22 2 0.3083 0.8694 0.9890 0.5
H H23 2 0.3213 0.4275 0.2283 1.0
H H24 2 0.3365 0.7488 0.9257 0.5
H H25 2 0.3599 0.4102 0.9518 1.0
H H26 2 0.3816 0.5162 0.0819 1.0
H H27 2 0.4080 0.6297 0.6702 1.0
H H28 2 0.4281 0.3929 0.5869 1.0
H H29 2 0.4428 0.0864 0.4308 1.0
H H30 2 0.4642 0.8327 0.4454 1.0
C C31 2 0.0051 0.2549 0.3020 1.0
C C32 2 0.0257 0.2290 0.6220 1.0
C C33 2 0.0345 0.2864 0.7766 1.0
C C34 2 0.0658 0.8211 0.6362 1.0
C C35 2 0.0812 0.6266 0.7492 1.0
C C36 2 0.0972 0.2697 0.6912 1.0
C C37 2 0.1041 0.7385 0.2056 1.0
C C38 2 0.1122 0.7966 0.3618 1.0
C C39 2 0.1676 0.9212 0.9573 0.5
C C40 2 0.1755 0.7812 0.2744 1.0
C C41 2 0.2150 0.3958 0.4096 1.0
C C42 2 0.2186 0.7794 0.6266 1.0
C C43 2 0.2194 0.9296 0.8611 1.0
C C44 2 0.2362 0.5833 0.7382 1.0
C C45 2 0.2389 0.2112 0.1031 1.0
C C46 2 0.2543 0.2725 0.1833 1.0
C C47 2 0.2641 0.8305 0.9428 0.5
C C48 2 0.2722 0.4440 0.4831 1.0
C C49 2 0.2794 0.2619 0.3886 1.0
C C50 2 0.2808 0.2625 0.0172 1.0
C C51 2 0.3042 0.6591 0.6774 1.0
C C52 2 0.3095 0.3864 0.1752 1.0
C C53 2 0.3332 0.3755 0.0101 1.0
C C54 2 0.3470 0.4385 0.0878 1.0
C C55 2 0.3473 0.9327 0.2642 1.0
C C56 2 0.3908 0.3599 0.5373 1.0
C C57 2 0.3995 0.1767 0.4438 1.0
C C58 2 0.4218 0.9921 0.7865 1.0
C C59 2 0.4553 0.2250 0.5179 1.0
C C60 2 0.4865 0.9122 0.2220 1.0
N N61 2 0.2512 0.0314 0.3070 1.0
N N62 2 0.3136 0.8122 0.2551 1.0
N N63 2 0.4266 0.7235 0.2099 1.0
N N64 2 0.4712 0.2144 0.8099 1.0
O O65 2 0.3176 0.0184 0.8512 1.0
O O66 2 0.4418 0.8969 0.7405 1.0
]
|
[0.229,0.138,0.203,0.236,0.284,0.233,0.259,0.323,0.238,0.26,0.181,0.491,0.393,0.339,0.229,0.275,0.261,0.132,0.275,0.285,1.0,0.741,0.717,0.566,0.542,0.536,0.469,0.416,0.39,0.339,0.323,0.309,0.308,0.308,0.292,0.292,0.252,0.245,0.245,0.244]
|
COD
|
2212333
|
C11H14N4O4
|
data_[H56C44N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9163]
_cell_length_b [20.7530]
_cell_length_c [11.7720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C11(NO)4]
_chemical_formula_sum '[H56 C44 N16 O16]'
_cell_volume [1200.8666]
_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 0.0281 0.1602 0.6579 1.0
H H1 4 0.0524 0.6578 0.1148 1.0
H H2 4 0.0816 0.7014 0.2231 1.0
H H3 4 0.1445 0.2163 0.3688 1.0
H H4 4 0.1617 0.0131 0.7002 1.0
H H5 4 0.1627 0.5333 0.0952 1.0
H H6 4 0.1633 0.6102 0.9051 1.0
H H7 4 0.1675 0.5424 0.5625 1.0
H H8 4 0.2174 0.6855 0.6303 1.0
H H9 4 0.2737 0.7319 0.8940 1.0
H H10 4 0.3140 0.1686 0.9181 1.0
H H11 4 0.3295 0.1037 0.8503 1.0
H H12 4 0.3966 0.0173 0.6123 1.0
H H13 4 0.4976 0.6790 0.9185 1.0
C C14 4 0.0449 0.1827 0.3305 1.0
C C15 4 0.1538 0.6421 0.8450 1.0
C C16 4 0.2546 0.1497 0.1522 1.0
C C17 4 0.2616 0.5564 0.4993 1.0
C C18 4 0.2748 0.5113 0.1504 1.0
C C19 4 0.3507 0.6623 0.6778 1.0
C C20 4 0.3584 0.6933 0.8647 1.0
C C21 4 0.3812 0.0968 0.3373 1.0
C C22 4 0.3963 0.5657 0.3317 1.0
C C23 4 0.4355 0.1344 0.8947 1.0
C C24 4 0.4562 0.1088 0.1058 1.0
N N25 4 0.2174 0.5328 0.3951 1.0
N N26 4 0.2349 0.1408 0.2705 1.0
N N27 4 0.4332 0.5587 0.2170 1.0
N N28 4 0.4541 0.6021 0.5044 1.0
O O29 4 0.1123 0.1888 0.1015 1.0
O O30 4 0.2188 0.6145 0.7403 1.0
O O31 4 0.3451 0.0926 0.4392 1.0
O O32 4 0.4719 0.7050 0.7562 1.0
]
|
[0.401,0.33,0.337,0.2,0.324,0.341,0.095,0.56,0.476,0.479,0.403,0.54,0.224,0.554,0.757,0.096,0.941,0.398,0.65,0.192,1.0,0.751,0.573,0.408,0.395,0.239,0.239,0.18,0.151,0.144,0.118,0.116,0.1,0.091,0.087,0.076,0.075,0.07,0.068,0.063]
|
COD
|
2241929
|
C20H30Cd2N4O9
|
data_[Cd8H120C80N16O36]
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 [C2/c]
_cell_length_a [20.7770]
_cell_length_b [8.2374]
_cell_length_c [15.0020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd2H30C20N4O9]
_chemical_formula_sum '[Cd8 H120 C80 N16 O36]'
_cell_volume [2505.8999]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.1999 0.1594 0.3099 1.0
H H1 8 0.0170 0.0450 0.2920 1.0
H H2 8 0.0372 0.3728 0.4520 1.0
H H3 8 0.0473 0.2763 0.9413 1.0
H H4 8 0.0475 0.1742 0.0871 1.0
H H5 8 0.0725 0.4549 0.1776 1.0
H H6 8 0.0764 0.2504 0.5275 1.0
H H7 8 0.0787 0.3602 0.7112 1.0
H H8 8 0.0907 0.4956 0.2844 1.0
H H9 8 0.1021 0.0220 0.7080 1.0
H H10 8 0.1034 0.4308 0.5204 1.0
H H11 8 0.1327 0.2231 0.8714 1.0
H H12 8 0.1490 0.1050 0.7010 1.0
H H13 8 0.2238 0.0375 0.5921 1.0
H H14 8 0.2318 0.4740 0.5430 1.0
H H15 8 0.2500 0.1060 0.8930 1.0
C C16 8 0.0810 0.3387 0.4855 1.0
C C17 8 0.0832 0.1519 0.0588 1.0
C C18 8 0.0833 0.2119 0.9720 1.0
C C19 8 0.0963 0.4701 0.7240 1.0
C C20 8 0.1204 0.2810 0.4196 1.0
C C21 8 0.1335 0.1805 0.9305 1.0
C C22 8 0.1364 0.0590 0.1031 1.0
C C23 8 0.1685 0.4712 0.7222 1.0
C C24 8 0.1866 0.0848 0.9748 1.0
C C25 8 0.1875 0.0261 0.0613 1.0
N N26 8 0.1391 0.0002 0.6938 1.0
N N27 8 0.2361 0.0361 0.9277 1.0
O O28 8 0.0944 0.1913 0.3546 1.0
O O29 8 0.1803 0.3236 0.4313 1.0
O O30 8 0.1942 0.3370 0.7083 1.0
O O31 8 0.2002 0.3987 0.2309 1.0
O O32 4 0.0000 0.0121 0.7500 1.0
]
|
[0.427,0.465,0.302,0.503,0.829,0.3,0.64,0.553,0.423,0.219,0.273,0.793,0.37,0.859,0.418,0.249,0.327,0.426,0.56,0.357,1.0,0.87,0.836,0.809,0.797,0.751,0.705,0.641,0.627,0.575,0.554,0.546,0.542,0.537,0.519,0.494,0.461,0.442,0.429,0.428]
|
COD
|
2230437
|
C34H37Cl4Mn2N17O21
|
data_[Mn4H74C68N34Cl8O42.0]
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 [P-1]
_cell_length_a [12.0386]
_cell_length_b [13.1878]
_cell_length_c [17.5378]
_cell_angle_alpha [111.2010]
_cell_angle_beta [104.1470]
_cell_angle_gamma [91.4190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn2H37C34N17Cl4O21]
_chemical_formula_sum '[Mn4 H74 C68 N34 Cl8 O42.0]'
_cell_volume [2497.3727]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.2479 0.6090 0.3917 1.0
Mn Mn1 2 0.2693 0.1507 0.9131 1.0
H H2 2 0.0159 0.6168 0.0558 1.0
H H3 2 0.0340 0.0474 0.9327 1.0
H H4 2 0.0465 0.5132 0.4494 1.0
H H5 2 0.1155 0.9835 0.4243 1.0
H H6 2 0.1169 0.9855 0.5163 1.0
H H7 2 0.1301 0.2263 0.5943 1.0
H H8 2 0.1560 0.5263 0.5917 1.0
H H9 2 0.1622 0.8896 0.8247 1.0
H H10 2 0.1650 0.9892 0.1360 1.0
H H11 2 0.1721 0.3410 0.2927 1.0
H H12 2 0.1796 0.4585 0.8945 1.0
H H13 2 0.2159 0.6518 0.0989 1.0
H H14 2 0.2256 0.8457 0.0117 1.0
H H15 2 0.2281 0.9400 0.2510 1.0
H H16 2 0.2292 0.7186 0.7954 1.0
H H17 2 0.2310 0.0300 0.5008 1.0
H H18 2 0.2354 0.1677 0.0652 1.0
H H19 2 0.2381 0.8387 0.6453 1.0
H H20 2 0.2481 0.3314 0.4852 1.0
H H21 2 0.2555 0.5037 0.7138 1.0
H H22 2 0.2623 0.1830 0.2597 1.0
H H23 2 0.2667 0.3603 0.9562 1.0
H H24 2 0.2764 0.6812 0.5477 1.0
H H25 2 0.2920 0.4752 0.8918 1.0
H H26 2 0.2933 0.3484 0.0372 1.0
H H27 2 0.2942 0.6788 0.9940 1.0
H H28 2 0.3027 0.8527 0.6114 1.0
H H29 2 0.3088 0.0930 0.0530 1.0
H H30 2 0.3127 0.6474 0.2315 1.0
H H31 2 0.3205 0.5802 0.5356 1.0
H H32 2 0.3262 0.2589 0.6616 1.0
H H33 2 0.3347 0.1722 0.4757 1.0
H H34 2 0.3847 0.2239 0.7851 1.0
H H35 2 0.4260 0.7125 0.8194 1.0
H H36 2 0.4611 0.2005 0.2997 1.0
H H37 2 0.4634 0.8076 0.4690 1.0
H H38 2 0.4941 0.6752 0.0250 1.0
C C39 2 0.0035 0.5196 0.3986 1.0
C C40 2 0.0048 0.4438 0.7186 1.0
C C41 2 0.0055 0.0626 0.8830 1.0
C C42 2 0.0341 0.1244 0.7830 1.0
C C43 2 0.0567 0.6138 0.1085 1.0
C C44 2 0.0589 0.5865 0.2290 1.0
C C45 2 0.1122 0.9575 0.1560 1.0
C C46 2 0.1166 0.5034 0.6246 1.0
C C47 2 0.1184 0.1651 0.7471 1.0
C C48 2 0.1476 0.9293 0.2243 1.0
C C49 2 0.1559 0.2143 0.6457 1.0
C C50 2 0.1624 0.9751 0.4753 1.0
C C51 2 0.1735 0.4910 0.6969 1.0
C C52 2 0.1743 0.6353 0.1334 1.0
C C53 2 0.1982 0.8652 0.4523 1.0
C C54 2 0.2310 0.6318 0.2120 1.0
C C55 2 0.2429 0.8852 0.8354 1.0
C C56 2 0.2540 0.3463 0.3085 1.0
C C57 2 0.2721 0.2336 0.6842 1.0
C C58 2 0.2815 0.7841 0.8176 1.0
C C59 2 0.3048 0.2139 0.7569 1.0
C C60 2 0.3062 0.2534 0.2891 1.0
C C61 2 0.3065 0.8437 0.0277 1.0
C C62 2 0.3286 0.3376 0.5105 1.0
C C63 2 0.3460 0.7444 0.0153 1.0
C C64 2 0.3790 0.2425 0.5027 1.0
C C65 2 0.3977 0.7817 0.8331 1.0
C C66 2 0.4237 0.2647 0.3134 1.0
C C67 2 0.4291 0.9661 0.8815 1.0
C C68 2 0.4308 0.4484 0.3712 1.0
C C69 2 0.4637 0.7432 0.0351 1.0
C C70 2 0.4891 0.9305 0.0806 1.0
C C71 2 0.4978 0.2554 0.5365 1.0
C C72 2 0.4997 0.5586 0.4168 1.0
N N73 2 0.0030 0.4113 0.8445 1.0
N N74 2 0.0595 0.5495 0.3538 1.0
N N75 2 0.0769 0.8875 0.2568 1.0
N N76 2 0.0775 0.1806 0.6746 1.0
N N77 2 0.0794 0.1026 0.8527 1.0
N N78 2 0.1202 0.4620 0.7453 1.0
N N79 2 0.1739 0.6075 0.2598 1.0
N N80 2 0.2262 0.7817 0.4347 1.0
N N81 2 0.2289 0.1811 0.7906 1.0
N N82 2 0.3165 0.4446 0.3495 1.0
N N83 2 0.3165 0.9774 0.8674 1.0
N N84 2 0.3769 0.9390 0.0614 1.0
N N85 2 0.3874 0.4370 0.5515 1.0
N N86 2 0.4414 0.6449 0.4233 1.0
N N87 2 0.4633 0.1624 0.9314 1.0
N N88 2 0.4741 0.8729 0.8669 1.0
N N89 2 0.4890 0.3620 0.3555 1.0
Cl Cl90 2 0.0091 0.1892 0.3816 1.0
Cl Cl91 2 0.0188 0.2654 0.1034 1.0
Cl Cl92 2 0.4799 0.9565 0.3342 1.0
Cl Cl93 2 0.4898 0.5053 0.1725 1.0
O O94 2 0.0048 0.2185 0.3119 0.456
O O95 2 0.0134 0.6802 0.8221 1.0
O O96 2 0.0154 0.2819 0.4580 0.456
O O97 2 0.0218 0.8519 0.9230 0.71
O O98 2 0.0302 0.7176 0.6240 0.544
O O99 2 0.0411 0.1971 0.4642 0.544
O O100 2 0.0433 0.7094 0.9655 1.0
O O101 2 0.0760 0.9016 0.6322 0.456
O O102 2 0.0770 0.1780 0.0996 0.29
O O103 2 0.0859 0.8924 0.6703 0.544
O O104 2 0.1037 0.1561 0.3431 0.544
O O105 2 0.1180 0.3560 0.1300 0.29
O O106 2 0.1208 0.1573 0.4020 0.456
O O107 2 0.1384 0.2815 0.1164 0.71
O O108 2 0.2492 0.4736 0.9228 1.0
O O109 2 0.2632 0.1252 0.0279 1.0
O O110 2 0.2664 0.6133 0.5198 1.0
O O111 2 0.2755 0.3193 0.9839 1.0
O O112 2 0.3019 0.8160 0.6417 1.0
O O113 2 0.3946 0.9969 0.3827 0.613
O O114 2 0.4008 0.4218 0.1592 1.0
O O115 2 0.4107 0.0398 0.3493 0.387
O O116 2 0.4124 0.5440 0.8514 1.0
O O117 2 0.4138 0.0080 0.6096 1.0
O O118 2 0.4360 0.8580 0.2588 0.387
O O119 2 0.4470 0.0083 0.7173 0.387
O O120 2 0.4494 0.5679 0.1233 1.0
O O121 2 0.4557 0.9760 0.2604 0.613
O O122 2 0.4598 0.8444 0.3184 0.613
O O123 2 0.4766 0.4270 0.7395 1.0
]
|
[0.272,0.284,0.262,0.24,0.343,0.293,0.226,0.224,0.267,0.341,0.213,0.262,0.286,0.271,0.251,0.445,0.296,0.192,0.266,0.272,1.0,0.739,0.561,0.427,0.415,0.354,0.351,0.35,0.347,0.342,0.337,0.313,0.283,0.276,0.269,0.256,0.247,0.24,0.222,0.221]
|
COD
|
2011760
|
C10H32Cl4N4
|
data_[H128C40N16Cl16]
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 [11.1419]
_cell_length_b [20.2089]
_cell_length_c [8.7321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C5(NCl)2]
_chemical_formula_sum '[H128 C40 N16 Cl16]'
_cell_volume [1839.9185]
_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 0.0882 0.7048 0.9703 1.0
H H1 4 0.0907 0.6456 0.8498 1.0
H H2 4 0.0988 0.6277 0.1698 1.0
H H3 4 0.1069 0.6620 0.4144 1.0
H H4 4 0.1176 0.0829 0.6975 1.0
H H5 4 0.1251 0.5628 0.0821 1.0
H H6 4 0.1386 0.6016 0.5410 1.0
H H7 4 0.1458 0.0734 0.9620 1.0
H H8 4 0.1468 0.1284 0.5647 1.0
H H9 4 0.1563 0.1451 0.0445 1.0
H H10 4 0.1860 0.1898 0.8080 1.0
H H11 4 0.1897 0.7057 0.8785 1.0
H H12 4 0.1940 0.0510 0.2270 1.0
H H13 4 0.2038 0.6722 0.5982 1.0
H H14 4 0.2059 0.5346 0.3460 1.0
H H15 4 0.2482 0.0734 0.6625 1.0
H H16 4 0.2674 0.1530 0.3471 1.0
H H17 4 0.2731 0.5705 0.9254 1.0
H H18 4 0.2930 0.6730 0.1540 1.0
H H19 4 0.3062 0.2146 0.6498 1.0
H H20 4 0.3260 0.6609 0.4240 1.0
H H21 4 0.3314 0.5562 0.3102 1.0
H H22 4 0.3350 0.0423 0.1950 1.0
H H23 4 0.3500 0.6005 0.5570 1.0
H H24 4 0.3577 0.0854 0.9580 1.0
H H25 4 0.3679 0.1570 0.0400 1.0
H H26 4 0.3711 0.0974 0.4351 1.0
H H27 4 0.3722 0.6308 0.9640 1.0
H H28 4 0.3838 0.5763 0.1014 1.0
H H29 4 0.3888 0.2253 0.8395 1.0
H H30 4 0.3962 0.1468 0.3063 1.0
H H31 4 0.4124 0.1614 0.7456 1.0
C C32 4 0.1434 0.6774 0.9302 1.0
C C33 4 0.1671 0.6002 0.1543 1.0
C C34 4 0.1737 0.6410 0.5067 1.0
C C35 4 0.1850 0.1057 0.6700 1.0
C C36 4 0.2058 0.1055 0.0361 1.0
C C37 4 0.2505 0.5728 0.3190 1.0
C C38 4 0.3080 0.1250 0.9656 1.0
C C39 4 0.3239 0.6013 0.0100 1.0
C C40 4 0.3306 0.1221 0.3332 1.0
C C41 4 0.3476 0.1923 0.7549 1.0
N N42 4 0.2371 0.6411 0.0697 1.0
N N43 4 0.2495 0.1553 0.8003 1.0
N N44 4 0.2659 0.0755 0.1996 1.0
N N45 4 0.2824 0.6216 0.4562 1.0
Cl Cl46 4 0.0554 0.0010 0.2657 1.0
Cl Cl47 4 0.0772 0.2364 0.3563 1.0
Cl Cl48 4 0.4085 0.7374 0.3281 1.0
Cl Cl49 4 0.4735 0.5323 0.7211 1.0
]
|
[0.528,0.395,0.361,0.805,0.463,0.623,0.284,0.261,0.459,0.097,0.202,0.503,0.797,0.318,0.387,0.53,0.596,0.807,0.378,0.961,1.0,0.471,0.299,0.29,0.27,0.26,0.256,0.239,0.232,0.232,0.223,0.223,0.22,0.208,0.162,0.162,0.16,0.16,0.155,0.153]
|
COD
|
2215010
|
C10H10CoN4O10
|
data_[Co2H20C20N8O20]
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 [5.0608]
_cell_length_b [15.0870]
_cell_length_c [9.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH10C10(N2O5)2]
_chemical_formula_sum '[Co2 H20 C20 N8 O20]'
_cell_volume [699.8105]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.1830 0.1060 0.8410 1.0
H H2 4 0.2250 0.2300 0.4360 1.0
H H3 4 0.2590 0.5020 0.1070 1.0
H H4 4 0.3580 0.7120 0.9150 1.0
H H5 4 0.4030 0.0970 0.9730 1.0
C C6 4 0.0797 0.6433 0.3041 1.0
C C7 4 0.2138 0.1254 0.3024 1.0
C C8 4 0.2401 0.6047 0.9831 1.0
C C9 4 0.3224 0.1810 0.4177 1.0
C C10 4 0.3912 0.0532 0.2913 1.0
N N11 4 0.3492 0.5473 0.0975 1.0
N N12 4 0.4174 0.6719 0.9793 1.0
O O13 4 0.0014 0.5956 0.8906 1.0
O O14 4 0.1829 0.5953 0.4163 1.0
O O15 4 0.2114 0.7052 0.2730 1.0
O O16 4 0.2255 0.0997 0.9322 1.0
O O17 4 0.3349 0.5050 0.6960 1.0
]
|
[0.323,0.518,0.64,0.215,0.337,0.415,0.279,0.569,0.886,0.658,0.343,0.331,0.24,0.624,0.654,0.443,0.871,0.483,0.872,0.671,1.0,0.999,0.673,0.621,0.611,0.581,0.501,0.497,0.447,0.435,0.425,0.394,0.393,0.361,0.344,0.336,0.329,0.318,0.309,0.308]
|
COD
|
2235941
|
C12H13ClF3NO
|
data_[H52C48N4Cl4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8850]
_cell_length_b [21.9550]
_cell_length_c [10.3070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12NClOF3]
_chemical_formula_sum '[H52 C48 N4 Cl4 O4 F12]'
_cell_volume [1289.2994]
_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 0.0022 0.6605 0.2024 1.0
H H1 4 0.0938 0.7042 0.5923 1.0
H H2 4 0.1063 0.0989 0.0694 1.0
H H3 4 0.1632 0.2355 0.4789 1.0
H H4 4 0.1931 0.6270 0.3128 1.0
H H5 4 0.2283 0.6955 0.2790 1.0
H H6 4 0.2504 0.6540 0.5500 1.0
H H7 4 0.2532 0.6043 0.0420 1.0
H H8 4 0.2576 0.1357 0.7389 1.0
H H9 4 0.2638 0.1493 0.0284 1.0
H H10 4 0.2838 0.7226 0.5166 1.0
H H11 4 0.2984 0.1321 0.1798 1.0
H H12 4 0.4976 0.6880 0.0718 1.0
C C13 4 0.0085 0.1848 0.1083 1.0
C C14 4 0.1150 0.6652 0.2870 1.0
C C15 4 0.1439 0.2432 0.1556 1.0
C C16 4 0.1714 0.6921 0.5249 1.0
C C17 4 0.1853 0.1369 0.0953 1.0
C C18 4 0.3518 0.6104 0.9853 1.0
C C19 4 0.3529 0.5694 0.8851 1.0
C C20 4 0.3567 0.1296 0.6826 1.0
C C21 4 0.3598 0.1714 0.5826 1.0
C C22 4 0.4957 0.0350 0.8095 1.0
C C23 4 0.4967 0.6609 0.0024 1.0
C C24 4 0.4994 0.5787 0.8008 1.0
N N25 4 0.2134 0.2236 0.5605 1.0
Cl Cl26 4 0.1697 0.5066 0.8706 1.0
O O27 4 0.1944 0.2407 0.7729 1.0
F F28 4 0.2954 0.5288 0.6033 1.0
F F29 4 0.3471 0.0517 0.8808 1.0
F F30 4 0.4298 0.5209 0.2663 1.0
]
|
[0.385,0.308,0.222,0.295,0.4,0.402,0.133,0.298,0.61,0.717,0.25,0.63,0.613,0.802,0.268,0.637,0.383,0.394,0.48,0.334,1.0,0.571,0.439,0.421,0.326,0.28,0.279,0.258,0.25,0.243,0.236,0.231,0.223,0.219,0.209,0.199,0.194,0.185,0.183,0.183]
|
COD
|
2017491
|
C9H16AuCl4NO3
|
data_[H128Au8C72N8Cl32O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.0276]
_cell_length_b [15.7339]
_cell_length_c [18.6416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16AuC9NCl4O3]
_chemical_formula_sum '[H128 Au8 C72 N8 Cl32 O24]'
_cell_volume [2941.1459]
_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 0.0156 0.1472 0.1945 1.0
H H1 4 0.0211 0.8107 0.9327 1.0
H H2 4 0.0269 0.2482 0.1820 1.0
H H3 4 0.0467 0.7328 0.4313 1.0
H H4 4 0.0495 0.7460 0.8242 1.0
H H5 4 0.0528 0.6315 0.4197 1.0
H H6 4 0.0632 0.9563 0.9448 1.0
H H7 4 0.0737 0.1944 0.3483 1.0
H H8 4 0.0772 0.6018 0.8139 1.0
H H9 4 0.0809 0.6630 0.5723 1.0
H H10 4 0.0874 0.2836 0.3067 1.0
H H11 4 0.1078 0.0120 0.7921 1.0
H H12 4 0.1228 0.8524 0.3692 1.0
H H13 4 0.1266 0.6702 0.9338 1.0
H H14 4 0.1286 0.6475 0.7423 1.0
H H15 4 0.1290 0.8027 0.9957 1.0
H H16 4 0.1403 0.2570 0.4512 1.0
H H17 4 0.1432 0.8383 0.2468 1.0
H H18 4 0.1490 0.6885 0.2280 1.0
H H19 4 0.1514 0.3465 0.4099 1.0
H H20 4 0.1525 0.3204 0.8064 1.0
H H21 4 0.1616 0.5499 0.3261 1.0
H H22 4 0.1826 0.4596 0.8431 1.0
H H23 4 0.2048 0.0588 0.8865 1.0
H H24 4 0.2052 0.1928 0.7528 1.0
H H25 4 0.2119 0.1267 0.4285 1.0
H H26 4 0.2221 0.3475 0.9318 1.0
H H27 4 0.2280 0.1978 0.9536 1.0
H H28 4 0.2321 0.4476 0.7621 1.0
H H29 4 0.2335 0.6164 0.8015 1.0
H H30 4 0.2369 0.0807 0.3114 1.0
H H31 4 0.2436 0.7866 0.7492 1.0
Au Au32 4 0.1873 0.5060 0.0902 1.0
Au Au33 4 0.2076 0.0105 0.5967 1.0
C C34 4 0.0330 0.6984 0.3219 1.0
C C35 4 0.0599 0.9030 0.7978 1.0
C C36 4 0.0630 0.2114 0.8887 1.0
C C37 4 0.0820 0.6870 0.4003 1.0
C C38 4 0.1174 0.8042 0.9430 1.0
C C39 4 0.1342 0.2426 0.3381 1.0
C C40 4 0.1444 0.6403 0.7939 1.0
C C41 4 0.1593 0.7119 0.2776 1.0
C C42 4 0.1683 0.7207 0.9102 1.0
C C43 4 0.1795 0.2862 0.4091 1.0
C C44 4 0.1934 0.8792 0.9123 1.0
C C45 4 0.1950 0.8775 0.8285 1.0
C C46 4 0.2061 0.8043 0.2760 1.0
C C47 4 0.2109 0.2178 0.9035 1.0
C C48 4 0.2151 0.8422 0.3508 1.0
C C49 4 0.2355 0.6914 0.3961 1.0
C C50 4 0.2366 0.7887 0.8027 1.0
C C51 4 0.2486 0.4318 0.8122 1.0
N N52 4 0.1350 0.7242 0.8301 1.0
N N53 4 0.2375 0.3377 0.8201 1.0
Cl Cl54 4 0.0011 0.9901 0.5492 1.0
Cl Cl55 4 0.0263 0.5058 0.1765 1.0
Cl Cl56 4 0.0852 0.9686 0.1439 1.0
Cl Cl57 4 0.1516 0.4929 0.5032 1.0
Cl Cl58 4 0.1708 0.1541 0.5976 1.0
Cl Cl59 4 0.1847 0.6502 0.0873 1.0
Cl Cl60 4 0.1940 0.3600 0.0947 1.0
Cl Cl61 4 0.2391 0.8670 0.5984 1.0
O O62 4 0.0006 0.1655 0.9377 1.0
O O63 4 0.0088 0.2412 0.8365 1.0
O O64 4 0.0311 0.3528 0.7093 1.0
O O65 4 0.0411 0.9832 0.7798 1.0
O O66 4 0.1462 0.9587 0.9391 1.0
O O67 4 0.2177 0.0788 0.8452 1.0
]
|
[0.38,0.211,0.196,0.191,0.191,0.435,0.233,0.435,0.319,0.251,0.512,0.408,0.542,0.441,0.408,0.377,0.125,0.406,0.406,0.502,1.0,0.748,0.602,0.598,0.588,0.574,0.572,0.546,0.54,0.532,0.515,0.482,0.477,0.477,0.463,0.455,0.426,0.418,0.412,0.387]
|
COD
|
2232208
|
C17H16N2O3
|
data_[H256C272N32O48]
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 [31.9730]
_cell_length_b [8.7750]
_cell_length_c [22.6861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C17N2O3]
_chemical_formula_sum '[H256 C272 N32 O48]'
_cell_volume [6094.3162]
_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 0.0062 0.3104 0.3393 1.0
H H1 8 0.0076 0.1341 0.5471 1.0
H H2 8 0.0080 0.3931 0.0485 1.0
H H3 8 0.0137 0.2041 0.8081 1.0
H H4 8 0.0157 0.2451 0.4391 1.0
H H5 8 0.0394 0.3289 0.1487 1.0
H H6 8 0.0484 0.0577 0.7268 1.0
H H7 8 0.0643 0.4404 0.4943 1.0
H H8 8 0.0654 0.0010 0.0341 1.0
H H9 8 0.0764 0.3776 0.4364 1.0
H H10 8 0.0834 0.4973 0.7872 1.0
H H11 8 0.0946 0.3661 0.3277 1.0
H H12 8 0.1065 0.0833 0.2148 1.0
H H13 8 0.1114 0.2965 0.6433 1.0
H H14 8 0.1151 0.4446 0.6831 1.0
H H15 8 0.1312 0.4454 0.6241 1.0
H H16 8 0.1363 0.0304 0.9516 1.0
H H17 8 0.1464 0.1678 0.9918 1.0
H H18 8 0.1491 0.2517 0.1875 1.0
H H19 8 0.1530 0.0533 0.8408 1.0
H H20 8 0.1570 0.2481 0.5787 1.0
H H21 8 0.1646 0.1010 0.7808 1.0
H H22 8 0.1737 0.1001 0.1824 1.0
H H23 8 0.1802 0.2446 0.1454 1.0
H H24 8 0.2035 0.1046 0.5405 1.0
H H25 8 0.2093 0.0967 0.3439 1.0
H H26 8 0.2139 0.4331 0.2920 1.0
H H27 8 0.2283 0.4968 0.5857 1.0
H H28 8 0.2299 0.0041 0.9369 1.0
H H29 8 0.2305 0.4864 0.9524 1.0
H H30 8 0.2335 0.0289 0.8172 1.0
H H31 8 0.2417 0.2168 0.7468 1.0
C C32 8 0.0100 0.3699 0.1387 1.0
C C33 8 0.0112 0.3526 0.4292 1.0
C C34 8 0.0122 0.4693 0.6601 1.0
C C35 8 0.0171 0.1996 0.8524 1.0
C C36 8 0.0192 0.3592 0.8756 1.0
C C37 8 0.0217 0.1119 0.6387 1.0
C C38 8 0.0276 0.0913 0.5813 1.0
C C39 8 0.0509 0.4101 0.9236 1.0
C C40 8 0.0517 0.0456 0.6876 1.0
C C41 8 0.0547 0.4345 0.4497 1.0
C C42 8 0.0601 0.1221 0.8829 1.0
C C43 8 0.0620 0.0095 0.5733 1.0
C C44 8 0.0676 0.0204 0.3582 1.0
C C45 8 0.0867 0.0393 0.1807 1.0
C C46 8 0.0909 0.1805 0.9305 1.0
C C47 8 0.0917 0.0572 0.1230 1.0
C C48 8 0.1287 0.3853 0.6583 1.0
C C49 8 0.1411 0.4876 0.8434 1.0
C C50 8 0.1597 0.1883 0.1604 1.0
C C51 8 0.1658 0.3139 0.4149 1.0
C C52 8 0.1735 0.4524 0.3890 1.0
C C53 8 0.1750 0.1015 0.8254 1.0
C C54 8 0.1811 0.2610 0.8474 1.0
C C55 8 0.1834 0.2138 0.6049 1.0
C C56 8 0.1948 0.2493 0.6665 1.0
C C57 8 0.2112 0.1267 0.5823 1.0
C C58 8 0.2159 0.3167 0.8892 1.0
C C59 8 0.2166 0.0108 0.8458 1.0
C C60 8 0.2191 0.4813 0.9075 1.0
C C61 8 0.2337 0.1939 0.7050 1.0
C C62 8 0.2396 0.3948 0.3184 1.0
C C63 8 0.2436 0.0466 0.9076 1.0
C C64 8 0.2488 0.2868 0.0792 1.0
C C65 8 0.2499 0.4285 0.3805 1.0
N N66 8 0.0722 0.1334 0.3360 1.0
N N67 8 0.1016 0.4534 0.3162 1.0
N N68 8 0.1290 0.1189 0.9617 1.0
N N69 8 0.1595 0.2020 0.4370 1.0
O O70 8 0.0385 0.4277 0.7087 1.0
O O71 8 0.0859 0.3208 0.9548 1.0
O O72 8 0.1243 0.1421 0.1104 1.0
O O73 8 0.1450 0.3471 0.8192 1.0
O O74 8 0.1708 0.3399 0.6942 1.0
O O75 8 0.2157 0.2378 0.0418 1.0
]
|
[0.181,0.775,0.625,0.876,0.92,0.366,0.868,0.466,0.54,0.587,0.794,0.498,0.535,0.61,0.459,0.128,0.643,0.298,0.372,0.909,1.0,0.439,0.414,0.408,0.24,0.18,0.149,0.14,0.14,0.126,0.124,0.12,0.118,0.111,0.11,0.101,0.1,0.098,0.097,0.09]
|
COD
|
2020582
|
C80H60Co4N8O8
|
data_[Co8H120C160N16O16]
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 [11.6762]
_cell_length_b [18.3463]
_cell_length_c [18.1311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH15C20(NO)2]
_chemical_formula_sum '[Co8 H120 C160 N16 O16]'
_cell_volume [3389.0366]
_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 4 0.1532 0.0024 0.0506 1.0
Co Co1 4 0.3877 0.0070 0.2394 1.0
H H2 4 0.0065 0.5377 0.8513 1.0
H H3 4 0.0126 0.7060 0.7370 1.0
H H4 4 0.0175 0.5745 0.0992 1.0
H H5 4 0.0307 0.5510 0.3541 1.0
H H6 4 0.0315 0.1910 0.5134 1.0
H H7 4 0.0353 0.5873 0.7043 1.0
H H8 4 0.0801 0.1955 0.9813 1.0
H H9 4 0.0928 0.6803 0.9206 1.0
H H10 4 0.1432 0.7030 0.2309 1.0
H H11 4 0.1549 0.5888 0.3597 1.0
H H12 4 0.1596 0.7166 0.3801 1.0
H H13 4 0.1738 0.1104 0.7208 1.0
H H14 4 0.2062 0.2492 0.3633 1.0
H H15 4 0.2095 0.2365 0.7389 1.0
H H16 4 0.2168 0.6127 0.1217 1.0
H H17 4 0.2295 0.1638 0.4817 1.0
H H18 4 0.2731 0.0520 0.5388 1.0
H H19 4 0.2757 0.1680 0.1852 1.0
H H20 4 0.2897 0.5009 0.4009 1.0
H H21 4 0.3045 0.7312 0.1980 1.0
H H22 4 0.3301 0.6244 0.5998 1.0
H H23 4 0.3466 0.5784 0.0388 1.0
H H24 4 0.3881 0.7118 0.3744 1.0
H H25 4 0.3911 0.1381 0.7779 1.0
H H26 4 0.4109 0.6650 0.9751 1.0
H H27 4 0.4214 0.6854 0.6607 1.0
H H28 4 0.4217 0.6813 0.5072 1.0
H H29 4 0.4327 0.6341 0.8597 1.0
H H30 4 0.4376 0.0891 0.9204 1.0
H H31 4 0.4989 0.1533 0.1813 1.0
C C32 4 0.0016 0.2326 0.5280 1.0
C C33 4 0.0126 0.6370 0.4695 1.0
C C34 4 0.0309 0.1994 0.0088 1.0
C C35 4 0.0709 0.7261 0.9318 1.0
C C36 4 0.0754 0.0224 0.6580 1.0
C C37 4 0.0761 0.6947 0.7220 1.0
C C38 4 0.0815 0.6431 0.4251 1.0
C C39 4 0.0900 0.6235 0.7028 1.0
C C40 4 0.0904 0.5446 0.1287 1.0
C C41 4 0.1112 0.7121 0.4081 1.0
C C42 4 0.1122 0.5753 0.3921 1.0
C C43 4 0.1548 0.7490 0.7192 1.0
C C44 4 0.1833 0.0654 0.7007 1.0
C C45 4 0.1856 0.6061 0.6815 1.0
C C46 4 0.2098 0.5674 0.1422 1.0
C C47 4 0.2301 0.2104 0.3407 1.0
C C48 4 0.2337 0.2193 0.2675 1.0
C C49 4 0.2505 0.7321 0.6992 1.0
C C50 4 0.2540 0.1272 0.4567 1.0
C C51 4 0.2621 0.1431 0.3819 1.0
C C52 4 0.2681 0.6611 0.6806 1.0
C C53 4 0.2740 0.1615 0.2355 1.0
C C54 4 0.2811 0.0609 0.4910 1.0
C C55 4 0.2837 0.0112 0.9487 1.0
C C56 4 0.3018 0.0880 0.3457 1.0
C C57 4 0.3085 0.0441 0.7154 1.0
C C58 4 0.3218 0.0034 0.4566 1.0
C C59 4 0.3240 0.5243 0.1866 1.0
C C60 4 0.3347 0.0174 0.3845 1.0
C C61 4 0.3528 0.5667 0.9909 1.0
C C62 4 0.3722 0.6418 0.6577 1.0
C C63 4 0.3727 0.0675 0.0027 1.0
C C64 4 0.3909 0.0866 0.0826 1.0
C C65 4 0.3921 0.6178 0.9538 1.0
C C66 4 0.4042 0.5987 0.8838 1.0
C C67 4 0.4140 0.0943 0.7627 1.0
C C68 4 0.4473 0.1031 0.9724 1.0
C C69 4 0.4480 0.6755 0.4055 1.0
C C70 4 0.4669 0.6571 0.4842 1.0
C C71 4 0.4835 0.1407 0.1275 1.0
N N72 4 0.1979 0.5234 0.4594 1.0
N N73 4 0.3098 0.0979 0.2743 1.0
N N74 4 0.3773 0.5331 0.8496 1.0
N N75 4 0.4640 0.5855 0.7136 1.0
O O76 4 0.0074 0.0707 0.0074 1.0
O O77 4 0.2027 0.5369 0.6640 1.0
O O78 4 0.3245 0.0558 0.1159 1.0
O O79 4 0.4346 0.5497 0.1970 1.0
]
|
[0.124,0.114,0.29,0.182,0.101,0.224,0.171,0.237,0.236,0.333,0.368,0.41,0.364,0.171,0.566,0.505,0.283,0.215,0.48,0.458,1.0,0.461,0.417,0.346,0.34,0.34,0.314,0.314,0.275,0.271,0.264,0.262,0.256,0.252,0.234,0.215,0.213,0.205,0.195,0.191]
|
COD
|
2201339
|
C19H16F3N3O2S
|
data_[H32C38S2N6O4F6.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8063]
_cell_length_b [10.9254]
_cell_length_c [15.2880]
_cell_angle_alpha [74.7900]
_cell_angle_beta [82.5370]
_cell_angle_gamma [85.2690]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C19SN3O2F3]
_chemical_formula_sum '[H32 C38 S2 N6 O4 F6.0]'
_cell_volume [926.7245]
_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 0.0147 0.5172 0.6083 1.0
H H1 2 0.0422 0.1993 0.4929 1.0
H H2 2 0.0423 0.1294 0.8513 1.0
H H3 2 0.0433 0.7598 0.9613 1.0
H H4 2 0.1147 0.0837 0.4471 1.0
H H5 2 0.1397 0.5342 0.2962 1.0
H H6 2 0.2253 0.1996 0.7082 1.0
H H7 2 0.2471 0.4277 0.3759 1.0
H H8 2 0.2541 0.4400 0.1388 1.0
H H9 2 0.2765 0.2022 0.4246 1.0
H H10 2 0.3199 0.2496 0.9580 1.0
H H11 2 0.3323 0.6056 0.0074 1.0
H H12 2 0.3451 0.9305 0.0572 1.0
H H13 2 0.3470 0.9540 0.6130 1.0
H H14 2 0.4015 0.4122 0.8254 1.0
H H15 2 0.4659 0.9153 0.8972 1.0
C C16 2 0.0117 0.6924 0.0143 1.0
C C17 2 0.0161 0.7593 0.6409 1.0
C C18 2 0.0193 0.9996 0.2273 1.0
C C19 2 0.0580 0.9293 0.1581 1.0
C C20 2 0.0796 0.5010 0.8324 1.0
C C21 2 0.1055 0.4595 0.3469 1.0
C C22 2 0.1157 0.1759 0.4377 1.0
C C23 2 0.1366 0.5035 0.1193 1.0
C C24 2 0.1737 0.0213 0.7001 1.0
C C25 2 0.1757 0.8065 0.6788 1.0
C C26 2 0.1829 0.6016 0.0415 1.0
C C27 2 0.2025 0.3128 0.9378 1.0
C C28 2 0.2518 0.7094 0.7545 1.0
C C29 2 0.2522 0.4093 0.8595 1.0
C C30 2 0.2800 0.9660 0.1060 1.0
C C31 2 0.2821 0.1372 0.6766 1.0
C C32 2 0.3875 0.0537 0.1312 1.0
C C33 2 0.4332 0.7041 0.4084 1.0
C C34 2 0.4698 0.1652 0.6089 1.0
S S35 2 0.2354 0.1027 0.2183 1.0
N N36 2 0.0231 0.3609 0.3123 1.0
N N37 2 0.1358 0.6030 0.7531 1.0
N N38 2 0.2464 0.9331 0.6546 1.0
O O39 2 0.3820 0.7118 0.8112 1.0
O O40 2 0.4334 0.9017 0.4403 1.0
F F41 2 0.2164 0.7122 0.3908 0.9
F F42 2 0.4174 0.6448 0.4969 0.9
F F43 2 0.4504 0.3742 0.6355 0.9
F F44 2 0.2500 0.6907 0.4663 0.1
F F45 2 0.3740 0.6867 0.3328 0.1
F F46 2 0.4180 0.3858 0.5548 0.1
]
|
[0.258,0.207,0.314,0.209,0.243,0.376,0.333,0.444,0.238,0.314,0.367,0.463,0.25,0.425,0.199,0.345,0.274,0.28,0.248,0.337,1.0,0.811,0.45,0.426,0.421,0.369,0.333,0.323,0.317,0.256,0.251,0.249,0.235,0.233,0.227,0.223,0.203,0.201,0.194,0.187]
|
COD
|
2013448
|
C34H52Cd4Fe3N27
|
data_[Cd32Fe24H416C272N216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [13.6532]
_cell_length_b [13.6532]
_cell_length_c [52.6960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Cd4Fe3H52C34N27]
_chemical_formula_sum '[Cd32 Fe24 H416 C272 N216]'
_cell_volume [9823.0545]
_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
[
Cd Cd0 32 0.1730 0.2010 0.8252 1.0
Fe Fe1 16 0.0000 0.0000 0.1012 1.0
Fe Fe2 8 0.0000 0.0000 0.2500 1.0
H H3 32 0.0126 0.2000 0.9924 1.0
H H4 32 0.0281 0.1024 0.5276 1.0
H H5 32 0.0617 0.0814 0.4714 1.0
H H6 32 0.0687 0.1442 0.1618 0.28
H H7 32 0.0783 0.2297 0.1825 0.28
H H8 32 0.0817 0.7255 0.2340 1.0
H H9 32 0.0838 0.1530 0.3026 0.28
H H10 32 0.0854 0.2262 0.3265 0.28
H H11 32 0.0869 0.6374 0.0972 0.72
H H12 32 0.0914 0.1354 0.3061 0.72
H H13 32 0.0984 0.2028 0.1940 0.72
H H14 32 0.1128 0.2017 0.3469 0.72
H H15 32 0.1165 0.2080 0.5985 0.72
H H16 32 0.1224 0.1591 0.9933 1.0
H H17 32 0.1312 0.1991 0.6062 0.28
H H18 32 0.1414 0.2056 0.4467 0.72
H H19 32 0.1572 0.1960 0.4534 0.28
H H20 32 0.1908 0.2488 0.6163 0.72
H H21 32 0.1973 0.2167 0.1375 0.28
H H22 32 0.2073 0.2435 0.2849 0.72
H H23 32 0.2126 0.2174 0.2874 0.28
C C24 32 0.0290 0.0844 0.0171 1.0
C C25 32 0.0382 0.1004 0.9227 1.0
C C26 32 0.0441 0.0888 0.8723 1.0
C C27 32 0.0561 0.1302 0.0977 1.0
C C28 32 0.0646 0.1752 0.0035 1.0
C C29 32 0.0694 0.5696 0.5268 1.0
C C30 32 0.1157 0.1875 0.1707 0.28
C C31 32 0.1269 0.1877 0.3147 0.28
C C32 32 0.1503 0.1583 0.1878 0.72
C C33 32 0.1514 0.1590 0.1594 0.72
C C34 16 0.1006 0.1006 0.2500 1.0
N N35 32 0.0624 0.1648 0.9352 1.0
N N36 32 0.0747 0.1376 0.8563 1.0
N N37 32 0.0897 0.2056 0.0932 1.0
N N38 32 0.1087 0.6094 0.5430 1.0
N N39 32 0.1721 0.2459 0.5995 1.0
N N40 32 0.1911 0.2492 0.3018 1.0
N N41 16 0.1602 0.1602 0.2500 1.0
N N42 8 0.0000 0.0000 0.0000 1.0
]
|
[0.58,0.362,0.748,0.455,0.38,0.649,0.858,0.779,0.662,0.68,0.959,0.775,0.301,0.839,0.592,0.935,0.463,0.403,0.952,0.667,1.0,0.744,0.702,0.673,0.638,0.566,0.547,0.541,0.533,0.531,0.512,0.377,0.365,0.356,0.347,0.336,0.304,0.298,0.286,0.252]
|
COD
|
2006613
|
C27H35NO5S
|
data_[H140C108S4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.4890]
_cell_length_b [12.7280]
_cell_length_c [21.4150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H35C27SNO5]
_chemical_formula_sum '[H140 C108 S4 N4 O20]'
_cell_volume [2586.4179]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0073 0.9314 0.7311 1.0
H H1 4 0.0106 0.4313 0.5071 1.0
H H2 4 0.0191 0.0051 0.1162 1.0
H H3 4 0.0528 0.0741 0.5972 1.0
H H4 4 0.0545 0.0712 0.0564 1.0
H H5 4 0.0558 0.1313 0.8999 1.0
H H6 4 0.0609 0.7090 0.0398 1.0
H H7 4 0.0627 0.3229 0.3958 1.0
H H8 4 0.0802 0.2364 0.1364 1.0
H H9 4 0.0820 0.9440 0.7959 1.0
H H10 4 0.0864 0.6855 0.2198 1.0
H H11 4 0.0868 0.4126 0.0809 1.0
H H12 4 0.1020 0.5404 0.4290 1.0
H H13 4 0.1029 0.1438 0.3864 1.0
H H14 4 0.1029 0.7430 0.9278 1.0
H H15 4 0.1104 0.8961 0.0379 1.0
H H16 4 0.1250 0.7127 0.1505 1.0
H H17 4 0.1265 0.6575 0.5324 1.0
H H18 4 0.1380 0.9725 0.4338 1.0
H H19 4 0.1400 0.7607 0.8124 1.0
H H20 4 0.1415 0.2598 0.6798 1.0
H H21 4 0.1420 0.0023 0.7371 1.0
H H22 4 0.1446 0.4397 0.9046 1.0
H H23 4 0.1448 0.3978 0.6164 1.0
H H24 4 0.1644 0.2242 0.5443 1.0
H H25 4 0.1647 0.5204 0.6240 1.0
H H26 4 0.1716 0.8231 0.4923 1.0
H H27 4 0.1801 0.2871 0.7491 1.0
H H28 4 0.1928 0.2708 0.8683 1.0
H H29 4 0.2024 0.3760 0.2947 1.0
H H30 4 0.2158 0.1356 0.4396 1.0
H H31 4 0.2329 0.5316 0.2132 1.0
H H32 4 0.2375 0.1011 0.1559 1.0
H H33 4 0.2386 0.3790 0.4825 1.0
H H34 4 0.2416 0.1856 0.7178 1.0
C C35 4 0.0057 0.5177 0.4266 1.0
C C36 4 0.0123 0.9172 0.0362 1.0
C C37 4 0.0185 0.8997 0.5400 1.0
C C38 4 0.0371 0.1984 0.9149 1.0
C C39 4 0.0404 0.2188 0.4669 1.0
C C40 4 0.0465 0.0080 0.5161 1.0
C C41 4 0.0548 0.0888 0.5546 1.0
C C42 4 0.0634 0.0212 0.4466 1.0
C C43 4 0.0671 0.2025 0.5360 1.0
C C44 4 0.0699 0.4875 0.0882 1.0
C C45 4 0.0708 0.7141 0.5446 1.0
C C46 4 0.0782 0.3270 0.4410 1.0
C C47 4 0.0902 0.3833 0.9181 1.0
C C48 4 0.0966 0.9394 0.7517 1.0
C C49 4 0.0990 0.8137 0.5209 1.0
C C50 4 0.1157 0.1317 0.4308 1.0
C C51 4 0.1186 0.2818 0.8959 1.0
C C52 4 0.1262 0.3189 0.2141 1.0
C C53 4 0.1356 0.2372 0.1722 1.0
C C54 4 0.1603 0.6810 0.1886 1.0
C C55 4 0.1889 0.8455 0.7372 1.0
C C56 4 0.1925 0.5645 0.1759 1.0
C C57 4 0.1976 0.7623 0.7773 1.0
C C58 4 0.2086 0.3205 0.2665 1.0
C C59 4 0.2136 0.4537 0.6205 1.0
C C60 4 0.2144 0.2573 0.7109 1.0
C C61 4 0.2297 0.1560 0.1844 1.0
S S62 4 0.0019 0.9180 0.2975 1.0
N N63 4 0.0635 0.5074 0.1562 1.0
O O64 4 0.0217 0.7648 0.9254 1.0
O O65 4 0.0240 0.9668 0.2389 1.0
O O66 4 0.1177 0.8735 0.3312 1.0
O O67 4 0.1898 0.5459 0.0686 1.0
O O68 4 0.2263 0.3488 0.4491 1.0
]
|
[0.208,0.372,0.227,0.113,0.25,0.225,0.137,0.276,0.225,0.186,0.192,0.277,0.137,0.184,0.2,0.192,0.276,0.446,0.26,0.232,1.0,0.782,0.66,0.575,0.517,0.491,0.448,0.431,0.427,0.42,0.377,0.372,0.368,0.365,0.362,0.346,0.344,0.285,0.28,0.271]
|
COD
|
2217039
|
C20H27N3O6Zn
|
data_[Zn8H216C160N24O48]
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 [C2/c]
_cell_length_a [27.6170]
_cell_length_b [8.9276]
_cell_length_c [21.2120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH27C20(NO2)3]
_chemical_formula_sum '[Zn8 H216 C160 N24 O48]'
_cell_volume [4412.8081]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0060 0.2516 0.9252 1.0
H H1 8 0.0061 0.1234 0.3399 1.0
H H2 8 0.0135 0.0338 0.6988 1.0
H H3 8 0.0284 0.3613 0.0422 1.0
H H4 8 0.0374 0.0144 0.4497 1.0
H H5 8 0.0413 0.7967 0.5552 1.0
H H6 8 0.0447 0.0388 0.1628 1.0
H H7 8 0.0493 0.4373 0.7710 1.0
H H8 8 0.0657 0.0553 0.9159 1.0
H H9 8 0.0961 0.4543 0.2192 1.0
H H10 8 0.0965 0.1671 0.8326 1.0
H H11 8 0.1097 0.4241 0.0765 1.0
H H12 8 0.1126 0.2505 0.4302 1.0
H H13 8 0.1203 0.2849 0.1274 1.0
H H14 8 0.1231 0.2675 0.0559 1.0
H H15 8 0.1380 0.3027 0.8502 1.0
H H16 8 0.1398 0.1637 0.8064 1.0
H H17 8 0.1631 0.1501 0.3817 1.0
H H18 8 0.1706 0.0586 0.5759 1.0
H H19 8 0.1759 0.3772 0.7119 1.0
H H20 8 0.1912 0.4268 0.9898 1.0
H H21 8 0.2101 0.1685 0.8256 1.0
H H22 8 0.2244 0.4220 0.5219 1.0
H H23 8 0.2275 0.0935 0.2367 1.0
H H24 8 0.2306 0.4132 0.1269 1.0
H H25 8 0.2328 0.4103 0.3741 1.0
H H26 8 0.2358 0.4790 0.9702 1.0
H H27 8 0.2373 0.2477 0.1080 1.0
C C28 8 0.0085 0.0269 0.1584 1.0
C C29 8 0.0464 0.4909 0.3901 1.0
C C30 8 0.0718 0.4781 0.2931 1.0
C C31 8 0.0762 0.4188 0.3560 1.0
C C32 8 0.0999 0.1940 0.6058 1.0
C C33 8 0.1001 0.4151 0.2624 1.0
C C34 8 0.1043 0.3180 0.0769 1.0
C C35 8 0.1098 0.2938 0.3885 1.0
C C36 8 0.1339 0.2940 0.2969 1.0
C C37 8 0.1342 0.1957 0.8452 1.0
C C38 8 0.1395 0.2328 0.3591 1.0
C C39 8 0.1625 0.2145 0.6382 1.0
C C40 8 0.1771 0.1253 0.9157 1.0
C C41 8 0.1909 0.1291 0.6134 1.0
C C42 8 0.1943 0.3186 0.6947 1.0
C C43 8 0.2203 0.2500 0.3001 1.0
C C44 8 0.2271 0.5228 0.5083 1.0
C C45 8 0.2438 0.1572 0.8747 1.0
C C46 8 0.2480 0.1634 0.2745 1.0
C C47 8 0.2488 0.8530 0.1435 1.0
N N48 8 0.0318 0.0454 0.9121 1.0
N N49 8 0.0466 0.2858 0.0352 1.0
N N50 8 0.2274 0.1020 0.9262 1.0
O O51 8 0.0339 0.3719 0.8743 1.0
O O52 8 0.0366 0.4180 0.4312 1.0
O O53 8 0.0731 0.0937 0.5596 1.0
O O54 8 0.0767 0.2834 0.6288 1.0
O O55 8 0.1625 0.2259 0.2659 1.0
O O56 8 0.1660 0.0819 0.9624 1.0
]
|
[0.236,0.339,0.22,0.241,0.144,0.204,0.449,0.333,0.514,0.292,0.693,0.516,0.473,0.651,0.581,0.237,0.837,0.337,0.575,0.48,1.0,0.409,0.403,0.388,0.312,0.307,0.302,0.281,0.245,0.231,0.219,0.213,0.194,0.185,0.172,0.163,0.155,0.153,0.149,0.147]
|
COD
|
2233017
|
C12H12N2O
|
data_[H48C48N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8386]
_cell_length_b [13.3990]
_cell_length_c [13.1690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C12N2O]
_chemical_formula_sum '[H48 C48 N8 O4]'
_cell_volume [1030.1871]
_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 0.0336 0.5453 0.6523 1.0
H H1 4 0.0593 0.6897 0.8227 1.0
H H2 4 0.1522 0.5152 0.0819 1.0
H H3 4 0.1800 0.0850 0.2501 1.0
H H4 4 0.1882 0.1911 0.5429 1.0
H H5 4 0.2039 0.0138 0.0831 1.0
H H6 4 0.2490 0.2486 0.3790 1.0
H H7 4 0.2755 0.0917 0.7077 1.0
H H8 4 0.3582 0.6978 0.3165 1.0
H H9 4 0.3659 0.6543 0.0434 1.0
H H10 4 0.4018 0.5827 0.4443 1.0
H H11 4 0.4660 0.6187 0.6556 1.0
C C12 4 0.0374 0.1963 0.9654 1.0
C C13 4 0.0673 0.2363 0.5446 1.0
C C14 4 0.0798 0.7358 0.8748 1.0
C C15 4 0.1395 0.6267 0.5307 1.0
C C16 4 0.1730 0.5508 0.6132 1.0
C C17 4 0.2572 0.6971 0.3707 1.0
C C18 4 0.2834 0.6289 0.4479 1.0
C C19 4 0.2877 0.5281 0.1172 1.0
C C20 4 0.3167 0.0701 0.2836 1.0
C C21 4 0.3611 0.0353 0.6920 1.0
C C22 4 0.4163 0.6113 0.0944 1.0
C C23 4 0.4360 0.5155 0.7553 1.0
N N24 4 0.3609 0.5783 0.6799 1.0
N N25 4 0.3897 0.1315 0.3565 1.0
O O26 4 0.1786 0.1951 0.8842 1.0
]
|
[0.227,0.269,0.224,0.269,0.21,0.271,0.317,0.238,0.295,0.198,0.455,0.318,0.288,0.518,0.236,0.353,0.436,0.236,0.562,0.439,1.0,0.934,0.887,0.841,0.752,0.721,0.611,0.577,0.436,0.373,0.34,0.336,0.315,0.286,0.255,0.251,0.244,0.229,0.205,0.2]
|
COD
|
2224319
|
C13H15NO5S
|
data_[H60C52S4N4O20]
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 [Pca2_1]
_cell_length_a [12.4398]
_cell_length_b [8.7538]
_cell_length_c [12.7288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H15C13SNO5]
_chemical_formula_sum '[H60 C52 S4 N4 O20]'
_cell_volume [1386.1093]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0230 0.0464 0.5725 1.0
H H1 4 0.0279 0.5252 0.8072 1.0
H H2 4 0.0400 0.2325 0.2641 1.0
H H3 4 0.0507 0.7822 0.8490 1.0
H H4 4 0.0535 0.4214 0.5107 1.0
H H5 4 0.0695 0.5796 0.9848 1.0
H H6 4 0.0703 0.2057 0.3823 1.0
H H7 4 0.0948 0.4639 0.3350 1.0
H H8 4 0.1100 0.9308 0.1976 1.0
H H9 4 0.1955 0.5455 0.1645 1.0
H H10 4 0.1967 0.1171 0.6103 1.0
H H11 4 0.2206 0.5165 0.7542 1.0
H H12 4 0.2329 0.8861 0.4211 1.0
H H13 4 0.2378 0.6825 0.2322 1.0
H H14 4 0.2391 0.2184 0.7726 1.0
C C15 4 0.0011 0.5340 0.9658 1.0
C C16 4 0.0169 0.8403 0.3110 1.0
C C17 4 0.0206 0.2548 0.3355 1.0
C C18 4 0.0239 0.4257 0.3530 1.0
C C19 4 0.0396 0.0855 0.6385 1.0
C C20 4 0.0402 0.9001 0.2132 1.0
C C21 4 0.0895 0.2037 0.8319 1.0
C C22 4 0.0903 0.7206 0.4725 1.0
C C23 4 0.1002 0.8187 0.3916 1.0
C C24 4 0.1434 0.1286 0.6609 1.0
C C25 4 0.1690 0.1886 0.7577 1.0
C C26 4 0.1773 0.7043 0.5481 1.0
C C27 4 0.2432 0.5866 0.7006 1.0
S S28 4 0.1165 0.2745 0.9585 1.0
N N29 4 0.0064 0.3675 0.9868 1.0
O O30 4 0.1241 0.1466 0.0273 1.0
O O31 4 0.1569 0.6096 0.6270 1.0
O O32 4 0.1872 0.9070 0.3769 1.0
O O33 4 0.2030 0.3812 0.9539 1.0
O O34 4 0.2379 0.7728 0.0397 1.0
]
|
[0.154,0.154,0.158,0.158,0.158,0.249,0.249,0.209,0.209,0.325,0.325,0.358,0.358,0.35,0.286,0.286,0.222,0.222,0.271,0.271,1.0,0.985,0.955,0.94,0.937,0.788,0.778,0.732,0.724,0.724,0.703,0.655,0.653,0.481,0.468,0.464,0.453,0.446,0.41,0.404]
|
COD
|
2242199
|
C14H13Cl2NO2S
|
data_[H52C56S4N4Cl8O8]
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 [12.2268]
_cell_length_b [7.0399]
_cell_length_c [17.3130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C14SN(ClO)2]
_chemical_formula_sum '[H52 C56 S4 N4 Cl8 O8]'
_cell_volume [1465.6998]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0007 0.1831 0.4645 1.0
H H1 4 0.0446 0.6139 0.7958 1.0
H H2 4 0.0640 0.0472 0.9060 1.0
H H3 4 0.0858 0.5727 0.1006 1.0
H H4 4 0.1166 0.7016 0.8741 1.0
H H5 4 0.1177 0.6992 0.2911 1.0
H H6 4 0.1280 0.6743 0.0286 1.0
H H7 4 0.1457 0.1968 0.7354 1.0
H H8 4 0.2649 0.6685 0.6441 1.0
H H9 4 0.2657 0.1177 0.5697 1.0
H H10 4 0.3790 0.0250 0.2390 1.0
H H11 4 0.4140 0.7222 0.3458 1.0
H H12 4 0.4736 0.2468 0.4184 1.0
C C13 4 0.0089 0.5168 0.6205 1.0
C C14 4 0.0254 0.1467 0.1664 1.0
C C15 4 0.0718 0.7318 0.8227 1.0
C C16 4 0.0756 0.6824 0.0651 1.0
C C17 4 0.0966 0.6368 0.6126 1.0
C C18 4 0.1329 0.1927 0.2036 1.0
C C19 4 0.2040 0.5888 0.6494 1.0
C C20 4 0.2216 0.0766 0.1941 1.0
C C21 4 0.3366 0.1572 0.5607 1.0
C C22 4 0.3574 0.1810 0.4854 1.0
C C23 4 0.4234 0.1933 0.6226 1.0
C C24 4 0.4557 0.7318 0.4656 1.0
C C25 4 0.4606 0.2341 0.4706 1.0
C C26 4 0.4720 0.7489 0.3889 1.0
S S27 4 0.3938 0.1809 0.7191 1.0
N N28 4 0.3327 0.1193 0.2330 1.0
Cl Cl29 4 0.2493 0.1448 0.4067 1.0
Cl Cl30 4 0.3258 0.6634 0.4833 1.0
O O31 4 0.3174 0.0286 0.7215 1.0
O O32 4 0.4985 0.1842 0.7729 1.0
]
|
[0.164,0.231,0.337,0.216,0.442,0.208,0.26,0.473,0.462,0.747,0.321,0.796,0.65,0.641,0.374,0.556,0.162,0.494,0.489,0.401,1.0,0.717,0.582,0.461,0.411,0.338,0.307,0.302,0.287,0.272,0.266,0.257,0.243,0.241,0.24,0.235,0.233,0.232,0.225,0.225]
|
COD
|
2231941
|
C15H18N4O4
|
data_[H36C30N8O8]
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 [8.4860]
_cell_length_b [8.6175]
_cell_length_c [11.7507]
_cell_angle_alpha [77.4890]
_cell_angle_beta [81.7320]
_cell_angle_gamma [67.9770]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C15(NO)4]
_chemical_formula_sum '[H36 C30 N8 O8]'
_cell_volume [775.8289]
_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 0.0024 0.6934 0.6702 1.0
H H1 2 0.0238 0.1261 0.9598 1.0
H H2 2 0.0249 0.2122 0.4594 1.0
H H3 2 0.0879 0.9313 0.6318 1.0
H H4 2 0.1076 0.9408 0.8327 1.0
H H5 2 0.1087 0.5475 0.1245 1.0
H H6 2 0.1613 0.3702 0.6912 1.0
H H7 2 0.2240 0.8505 0.5355 1.0
H H8 2 0.2332 0.7064 0.7760 1.0
H H9 2 0.2402 0.4115 0.2107 1.0
H H10 2 0.2415 0.6368 0.3883 1.0
H H11 2 0.2972 0.6612 0.1648 1.0
H H12 2 0.3203 0.6488 0.0319 1.0
H H13 2 0.3376 0.1779 0.5601 1.0
H H14 2 0.3686 0.6242 0.6801 1.0
H H15 2 0.4506 0.5140 0.1185 1.0
H H16 2 0.4695 0.1985 0.8982 1.0
H H17 2 0.4950 0.8080 0.6809 1.0
C C18 2 0.0609 0.7202 0.5957 1.0
C C19 2 0.1324 0.1011 0.9223 1.0
C C20 2 0.1644 0.8246 0.6098 1.0
C C21 2 0.1770 0.2898 0.0354 1.0
C C22 2 0.1828 0.9895 0.8458 1.0
C C23 2 0.1987 0.4015 0.6144 1.0
C C24 2 0.2278 0.4771 0.1321 1.0
C C25 2 0.2394 0.1787 0.9458 1.0
C C26 2 0.2444 0.5452 0.4478 1.0
C C27 2 0.2933 0.7316 0.7018 1.0
C C28 2 0.2965 0.2959 0.5411 1.0
C C29 2 0.3332 0.5847 0.1099 1.0
C C30 2 0.3474 0.9459 0.7855 1.0
C C31 2 0.3975 0.1459 0.8855 1.0
C C32 2 0.4498 0.0345 0.8058 1.0
N N33 2 0.1659 0.5617 0.5542 1.0
N N34 2 0.3258 0.3858 0.4367 1.0
N N35 2 0.3867 0.9847 0.2572 1.0
N N36 2 0.3954 0.8282 0.7163 1.0
O O37 2 0.0428 0.3098 0.0922 1.0
O O38 2 0.2847 0.3638 0.0472 1.0
O O39 2 0.2996 0.9118 0.2336 1.0
O O40 2 0.3389 0.0727 0.3335 1.0
]
|
[0.252,0.33,0.22,0.344,0.322,0.486,0.507,0.247,0.229,0.395,0.164,0.142,0.516,0.296,0.571,0.28,0.322,0.27,0.194,0.266,1.0,0.898,0.825,0.793,0.663,0.601,0.598,0.584,0.575,0.547,0.534,0.485,0.484,0.457,0.434,0.414,0.401,0.395,0.367,0.36]
|
COD
|
2243620
|
C17H16AuN7O4
|
data_[H64Au4C68N28O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0788]
_cell_length_b [24.6279]
_cell_length_c [10.5840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16AuC17N7O4]
_chemical_formula_sum '[H64 Au4 C68 N28 O16]'
_cell_volume [1844.8568]
_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 0.0136 0.6609 0.3205 1.0
H H1 4 0.0630 0.2028 0.0766 1.0
H H2 4 0.0933 0.1138 0.4286 1.0
H H3 4 0.1146 0.1197 0.8114 1.0
H H4 4 0.1249 0.7302 0.1971 1.0
H H5 4 0.1644 0.1987 0.2127 1.0
H H6 4 0.2034 0.7410 0.3376 1.0
H H7 4 0.2284 0.0305 0.8163 1.0
H H8 4 0.3208 0.5580 0.2993 1.0
H H9 4 0.3215 0.6805 0.6473 1.0
H H10 4 0.3244 0.2168 0.9431 1.0
H H11 4 0.3599 0.6951 0.5028 1.0
H H12 4 0.3662 0.2033 0.7982 1.0
H H13 4 0.4088 0.6169 0.8835 1.0
H H14 4 0.4320 0.6459 0.2614 1.0
H H15 4 0.4643 0.6443 0.5675 1.0
Au Au16 4 0.2470 0.0006 0.3555 1.0
C C17 4 0.0101 0.1813 0.6068 1.0
C C18 4 0.0430 0.1968 0.1669 1.0
C C19 4 0.0875 0.7399 0.2839 1.0
C C20 4 0.0913 0.1253 0.6191 1.0
C C21 4 0.1205 0.0970 0.5076 1.0
C C22 4 0.1327 0.1005 0.7347 1.0
C C23 4 0.2005 0.0476 0.7377 1.0
C C24 4 0.2276 0.0198 0.6247 1.0
C C25 4 0.2979 0.5357 0.1134 1.0
C C26 4 0.3237 0.5539 0.9905 1.0
C C27 4 0.3385 0.5702 0.2151 1.0
C C28 4 0.3905 0.6050 0.9679 1.0
C C29 4 0.4050 0.6222 0.1926 1.0
C C30 4 0.4168 0.6812 0.5814 1.0
C C31 4 0.4230 0.2173 0.8779 1.0
C C32 4 0.4320 0.6398 0.0690 1.0
C C33 4 0.4984 0.1954 0.4620 1.0
N N34 4 0.1461 0.0605 0.2352 1.0
N N35 4 0.1736 0.5524 0.5172 1.0
N N36 4 0.1878 0.0454 0.5112 1.0
N N37 4 0.2247 0.0685 0.1376 1.0
N N38 4 0.2454 0.5493 0.6153 1.0
N N39 4 0.2906 0.0794 0.0425 1.0
N N40 4 0.3303 0.5503 0.7147 1.0
O O41 4 0.0002 0.2062 0.7177 1.0
O O42 4 0.0437 0.7001 0.9925 1.0
O O43 4 0.4569 0.2097 0.5667 1.0
O O44 4 0.4872 0.2269 0.3589 1.0
]
|
[0.816,0.693,0.809,0.408,0.6,0.709,0.478,0.812,0.577,0.306,0.599,0.603,0.747,0.598,0.921,0.537,0.413,0.927,0.855,0.314,1.0,0.963,0.923,0.893,0.867,0.852,0.845,0.838,0.832,0.791,0.788,0.773,0.755,0.75,0.728,0.692,0.691,0.69,0.688,0.676]
|
COD
|
2018222
|
C22H18N2O3V
|
data_[V4H72C88N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [9.3715]
_cell_length_b [14.2178]
_cell_length_c [14.9284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VH18C22N2O3]
_chemical_formula_sum '[V4 H72 C88 N8 O12]'
_cell_volume [1804.6760]
_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
[
V V0 4 0.1796 0.5759 0.2332 1.0
H H1 4 0.0386 0.7401 0.9656 1.0
H H2 4 0.0582 0.6834 0.6452 1.0
H H3 4 0.0955 0.1636 0.9525 1.0
H H4 4 0.1118 0.2051 0.8608 1.0
H H5 4 0.1129 0.7327 0.8369 1.0
H H6 4 0.1368 0.5775 0.5728 1.0
H H7 4 0.2138 0.1445 0.4898 1.0
H H8 4 0.2478 0.1972 0.2618 1.0
H H9 4 0.2612 0.6028 0.8212 1.0
H H10 4 0.2832 0.1844 0.5912 1.0
H H11 4 0.3139 0.0176 0.4329 1.0
H H12 4 0.3381 0.7361 0.6401 1.0
H H13 4 0.3442 0.0182 0.0852 1.0
H H14 4 0.3669 0.1406 0.9739 1.0
H H15 4 0.3956 0.1353 0.5486 1.0
H H16 4 0.4034 0.1542 0.1814 1.0
H H17 4 0.4210 0.7295 0.5120 1.0
H H18 4 0.4809 0.6472 0.7849 1.0
C C19 4 0.0538 0.1608 0.8815 1.0
C C20 4 0.0585 0.0033 0.1580 1.0
C C21 4 0.0636 0.0624 0.8474 1.0
C C22 4 0.0908 0.0877 0.2132 1.0
C C23 4 0.0946 0.6870 0.9582 1.0
C C24 4 0.1363 0.6159 0.0302 1.0
C C25 4 0.1394 0.6831 0.8819 1.0
C C26 4 0.1566 0.5201 0.6103 1.0
C C27 4 0.2184 0.5362 0.0201 1.0
C C28 4 0.2202 0.1426 0.2196 1.0
C C29 4 0.2253 0.6069 0.8733 1.0
C C30 4 0.2599 0.5341 0.9393 1.0
C C31 4 0.2642 0.0420 0.5891 1.0
C C32 4 0.2810 0.0347 0.1182 1.0
C C33 4 0.2909 0.1353 0.5508 1.0
C C34 4 0.3026 0.0975 0.8326 1.0
C C35 4 0.3139 0.1161 0.1743 1.0
C C36 4 0.3528 0.0972 0.7564 1.0
C C37 4 0.3900 0.1455 0.9200 1.0
C C38 4 0.4347 0.7011 0.6474 1.0
C C39 4 0.4801 0.6977 0.5707 1.0
C C40 4 0.4850 0.1496 0.7677 1.0
N N41 4 0.1725 0.0379 0.8184 1.0
N N42 4 0.2762 0.0309 0.6793 1.0
O O43 4 0.0135 0.1159 0.2640 1.0
O O44 4 0.0912 0.6257 0.1022 1.0
O O45 4 0.3206 0.6409 0.3034 1.0
]
|
[0.212,0.254,0.292,0.271,0.138,0.22,0.257,0.242,0.468,0.322,0.742,0.453,0.261,0.305,0.352,0.302,0.263,0.357,0.531,0.483,1.0,0.998,0.783,0.736,0.678,0.6,0.597,0.544,0.48,0.434,0.394,0.393,0.391,0.386,0.369,0.343,0.329,0.325,0.32,0.306]
|
COD
|
2013166
|
C7H14NNaO9P2
|
data_[Na2P4H28C14N2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6630]
_cell_length_b [8.0390]
_cell_length_c [10.7700]
_cell_angle_alpha [93.6550]
_cell_angle_beta [95.2770]
_cell_angle_gamma [96.0170]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaP2H14C7NO9]
_chemical_formula_sum '[Na2 P4 H28 C14 N2 O18]'
_cell_volume [655.2045]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1830 0.5966 0.9763 1.0
P P1 2 0.0809 0.2571 0.7739 1.0
P P2 2 0.3805 0.2311 0.9853 1.0
H H3 2 0.0160 0.6660 0.5550 1.0
H H4 2 0.0190 0.8680 0.8840 1.0
H H5 2 0.0410 0.6960 0.6880 1.0
H H6 2 0.0710 0.4290 0.6330 1.0
H H7 2 0.1050 0.2760 0.1390 1.0
H H8 2 0.1570 0.0160 0.3430 1.0
H H9 2 0.1890 0.9800 0.5430 1.0
H H10 2 0.3170 0.9820 0.0060 1.0
H H11 2 0.3490 0.2040 0.2600 1.0
H H12 2 0.3560 0.0170 0.7540 1.0
H H13 2 0.3910 0.6640 0.4010 1.0
H H14 2 0.4290 0.6360 0.6160 1.0
H H15 2 0.4680 0.8500 0.2330 1.0
H H16 2 0.4740 0.4770 0.8400 1.0
C C17 2 0.2684 0.0634 0.5190 1.0
C C18 2 0.3232 0.2678 0.8179 1.0
C C19 2 0.3625 0.1961 0.3453 1.0
C C20 2 0.3988 0.1580 0.6000 1.0
C C21 2 0.4124 0.1367 0.7389 1.0
C C22 2 0.4846 0.7269 0.4527 1.0
C C23 2 0.4970 0.2925 0.4189 1.0
N N24 2 0.2524 0.0835 0.3953 1.0
O O25 2 0.0033 0.3670 0.8665 1.0
O O26 2 0.0058 0.7585 0.8474 1.0
O O27 2 0.0077 0.0739 0.7517 1.0
O O28 2 0.0666 0.3298 0.6389 1.0
O O29 2 0.0864 0.6585 0.6179 1.0
O O30 2 0.2663 0.0629 0.0085 1.0
O O31 2 0.3249 0.3736 0.0659 1.0
O O32 2 0.3878 0.4381 0.7951 1.0
O O33 2 0.4251 0.7909 0.9986 1.0
]
|
[0.469,0.415,0.384,0.323,0.189,0.555,0.518,0.248,0.649,0.329,0.215,0.336,0.382,0.351,0.276,0.534,0.148,0.324,0.394,0.296,1.0,0.927,0.892,0.841,0.813,0.726,0.71,0.702,0.687,0.675,0.632,0.564,0.522,0.505,0.491,0.48,0.48,0.448,0.434,0.419]
|
COD
|
2211745
|
CrH23K2Mo6O32
|
data_[K4Cr2Mo12H38O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.4733]
_cell_length_b [10.8698]
_cell_length_c [12.6540]
_cell_angle_alpha [99.3090]
_cell_angle_beta [94.4650]
_cell_angle_gamma [99.2560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2CrMo6H19O32]
_chemical_formula_sum '[K4 Cr2 Mo12 H38 O64]'
_cell_volume [1395.0824]
_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
[
K K0 2 0.0689 0.0229 0.6688 1.0
K K1 2 0.0717 0.4152 0.2220 1.0
Cr Cr2 1 0.5000 0.0000 0.0000 1.0
Cr Cr3 1 0.5000 0.5000 0.5000 1.0
Mo Mo4 2 0.2077 0.5762 0.5372 1.0
Mo Mo5 2 0.2080 0.8276 0.9058 1.0
Mo Mo6 2 0.2314 0.2747 0.4683 1.0
Mo Mo7 2 0.2327 0.1363 0.9955 1.0
Mo Mo8 2 0.4764 0.6888 0.9220 1.0
Mo Mo9 2 0.4786 0.8061 0.5648 1.0
H H10 2 0.0690 0.7165 0.2122 1.0
H H11 2 0.0844 0.3584 0.8429 1.0
H H12 2 0.1121 0.5393 0.0098 1.0
H H13 2 0.1192 0.8965 0.1481 1.0
H H14 2 0.1277 0.8365 0.4621 1.0
H H15 2 0.1947 0.0148 0.2237 1.0
H H16 2 0.2128 0.9686 0.4562 1.0
H H17 2 0.2144 0.4487 0.0094 1.0
H H18 2 0.3106 0.6546 0.2219 1.0
H H19 2 0.3240 0.7250 0.7740 0.5
H H20 2 0.3330 0.7180 0.6980 0.5
H H21 2 0.3380 0.1800 0.7310 1.0
H H22 2 0.3620 0.0270 0.8440 1.0
H H23 2 0.3620 0.4380 0.6370 1.0
H H24 2 0.3710 0.1150 0.6520 1.0
H H25 2 0.3730 0.6130 0.3830 1.0
H H26 2 0.3793 0.5360 0.2076 1.0
H H27 2 0.3830 0.8360 0.0860 1.0
H H28 2 0.4041 0.3617 0.3165 1.0
H H29 2 0.4090 0.1020 0.1530 1.0
O O30 2 0.0205 0.3482 0.7820 1.0
O O31 2 0.1159 0.8373 0.7908 1.0
O O32 2 0.1180 0.5423 0.6384 1.0
O O33 2 0.1256 0.4559 0.0181 1.0
O O34 2 0.1256 0.6659 0.4677 1.0
O O35 2 0.1270 0.7027 0.9531 1.0
O O36 2 0.1282 0.9268 0.4697 1.0
O O37 2 0.1322 0.1465 0.8859 1.0
O O38 2 0.1364 0.2370 0.5654 1.0
O O39 2 0.1509 0.9353 0.2216 1.0
O O40 2 0.1677 0.1714 0.3530 1.0
O O41 2 0.1717 0.9621 0.0105 1.0
O O42 2 0.1726 0.4226 0.4326 1.0
O O43 2 0.1740 0.2123 0.1050 1.0
O O44 2 0.3037 0.3652 0.7740 1.0
O O45 2 0.3199 0.5779 0.2479 1.0
O O46 2 0.3362 0.7119 0.6325 1.0
O O47 2 0.3370 0.7407 0.8306 1.0
O O48 2 0.3523 0.0068 0.8952 1.0
O O49 2 0.3524 0.4486 0.5815 1.0
O O50 2 0.3571 0.1166 0.7136 1.0
O O51 2 0.3600 0.8232 0.2193 1.0
O O52 2 0.3752 0.1933 0.5152 1.0
O O53 2 0.3777 0.2659 0.9741 1.0
O O54 2 0.3865 0.5722 0.9733 1.0
O O55 2 0.3911 0.8906 0.4937 1.0
O O56 2 0.3914 0.6196 0.4554 1.0
O O57 2 0.3919 0.8404 0.0194 1.0
O O58 2 0.4145 0.3517 0.3921 1.0
O O59 2 0.4159 0.1136 0.0986 1.0
O O60 2 0.4578 0.0957 0.3161 1.0
O O61 2 0.4613 0.3859 0.1884 1.0
]
|
[0.24,0.158,0.338,0.452,0.315,0.346,0.111,0.329,0.456,0.619,0.308,0.516,0.619,0.591,0.483,0.561,0.474,0.543,0.298,0.433,1.0,0.916,0.801,0.603,0.599,0.575,0.555,0.555,0.511,0.499,0.463,0.457,0.451,0.438,0.434,0.432,0.429,0.426,0.425,0.419]
|
COD
|
2105800
|
EuKS2
|
data_[K3Eu3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Eu 1.2000 1.8500 1.1985
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0981]
_cell_length_b [4.0981]
_cell_length_c [21.8212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KEuS2]
_chemical_formula_sum '[K3 Eu3 S6]'
_cell_volume [317.3762]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3 0.0000 0.0000 0.0000 1.0
Eu Eu1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2354 1.0
]
|
[0.767,0.781,0.756,0.917,0.877,0.361,0.884,0.511,0.574,0.96,0.726,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.862,0.73,0.493,0.395,0.32,0.259,0.214,0.168,0.159,0.122,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2012167
|
C31H24N9O
|
data_[H24C31N9O1]
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 [P1]
_cell_length_a [6.9850]
_cell_length_b [7.8030]
_cell_length_c [14.2520]
_cell_angle_alpha [105.6218]
_cell_angle_beta [94.6654]
_cell_angle_gamma [105.5600]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H24C31N9O]
_chemical_formula_sum '[H24 C31 N9 O1]'
_cell_volume [710.7348]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.0684 0.9987 0.7676 1.0
H H1 1 0.1753 0.2402 0.9092 1.0
H H2 1 0.1841 0.6503 0.9179 1.0
H H3 1 0.2012 0.9520 0.4280 0.165
H H4 1 0.2144 0.0024 0.5430 0.165
H H5 1 0.2344 0.8098 0.4823 0.165
H H6 1 0.2596 0.9289 0.4109 0.835
H H7 1 0.2868 0.0121 0.5849 0.835
H H8 1 0.2911 0.8926 0.0582 1.0
H H9 1 0.3122 0.7158 0.5096 0.835
H H10 1 0.3640 0.3337 0.5928 0.165
H H11 1 0.3688 0.6594 0.3879 0.165
H H12 1 0.3757 0.8296 0.2627 0.835
H H13 1 0.3984 0.1280 0.6810 0.165
H H14 1 0.4109 0.2888 0.5491 0.835
H H15 1 0.4200 0.3273 0.6634 0.835
H H16 1 0.4476 0.0876 0.4053 0.835
H H17 1 0.4554 0.2301 0.4430 0.165
H H18 1 0.4570 0.5050 0.4188 0.835
H H19 1 0.4899 0.0534 0.6541 0.835
H H20 1 0.5165 0.9397 0.3543 0.165
H H21 1 0.5291 0.7504 0.5646 0.835
H H22 1 0.5560 0.4863 0.5851 0.165
H H23 1 0.5623 0.6541 0.3401 0.165
H H24 1 0.5659 0.9070 0.6060 0.165
H H25 1 0.5721 0.6875 0.4541 0.165
H H26 1 0.5912 0.8661 0.3204 0.835
H H27 1 0.6055 0.1631 0.7466 0.165
H H28 1 0.6163 0.3299 0.6170 0.835
H H29 1 0.6410 0.6693 0.4145 0.835
H H30 1 0.6769 0.2671 0.4920 0.165
H H31 1 0.7130 0.9690 0.4257 0.165
H H32 1 0.7134 0.1063 0.9426 1.0
H H33 1 0.7451 0.0729 0.5990 0.165
H H34 1 0.7681 0.1680 0.5227 0.835
H H35 1 0.7847 0.9699 0.4694 0.835
H H36 1 0.7923 0.0338 0.5841 0.835
H H37 1 0.8114 0.3473 0.0866 1.0
H H38 1 0.8321 0.7587 0.0937 1.0
H H39 1 0.9357 0.0012 0.2346 1.0
C C40 1 0.0091 0.3245 0.3568 1.0
C C41 1 0.0540 0.6444 0.7362 1.0
C C42 1 0.0601 0.4623 0.7314 1.0
C C43 1 0.1130 0.9778 0.8256 1.0
C C44 1 0.1136 0.7930 0.8240 1.0
C C45 1 0.1765 0.1220 0.9105 1.0
C C46 1 0.1830 0.7683 0.9163 1.0
C C47 1 0.2450 0.0980 0.0017 1.0
C C48 1 0.2460 0.9128 0.0001 1.0
C C49 1 0.2640 0.9400 0.4870 0.165
C C50 1 0.3108 0.2482 0.0894 1.0
C C51 1 0.3133 0.4317 0.0891 1.0
C C52 1 0.3780 0.2245 0.1803 1.0
C C53 1 0.4037 0.9625 0.4110 0.835
C C54 1 0.4315 0.0681 0.5938 0.835
C C55 1 0.4482 0.8273 0.3231 0.835
C C56 1 0.4547 0.7588 0.5064 0.835
C C57 1 0.4734 0.2716 0.6070 0.835
C C58 1 0.4975 0.6325 0.4163 0.835
C C59 1 0.5065 0.3610 0.5895 0.165
C C60 1 0.5130 0.7110 0.3980 0.165
C C61 1 0.5371 0.2260 0.5001 0.165
C C62 1 0.5429 0.1660 0.6839 0.165
C C63 1 0.5672 0.9180 0.4142 0.165
C C64 1 0.6013 0.0310 0.5983 0.165
C C65 1 0.6239 0.7720 0.8215 1.0
C C66 1 0.6898 0.5676 0.9115 1.0
C C67 1 0.6955 0.7527 0.9141 1.0
C C68 1 0.7337 0.0401 0.5223 0.835
C C69 1 0.7556 0.0853 0.0010 1.0
C C70 1 0.7572 0.9009 0.0004 1.0
C C71 1 0.8158 0.2295 0.0871 1.0
C C72 1 0.8283 0.8763 0.0923 1.0
C C73 1 0.8853 0.2040 0.1779 1.0
C C74 1 0.8896 0.0209 0.1764 1.0
C C75 1 0.9275 0.5320 0.2696 1.0
C C76 1 0.9408 0.3500 0.2665 1.0
C C77 1 0.9883 0.6696 0.6443 1.0
N N78 1 0.0641 0.3013 0.4292 1.0
N N79 1 0.0654 0.3160 0.7298 1.0
N N80 1 0.3151 0.5766 0.0873 1.0
N N81 1 0.4341 0.2044 0.2538 1.0
N N82 1 0.4869 0.0249 0.4999 0.165
N N83 1 0.5101 0.9604 0.5079 0.835
N N84 1 0.5693 0.7881 0.7479 1.0
N N85 1 0.6848 0.4195 0.9110 1.0
N N86 1 0.9149 0.6771 0.2746 1.0
N N87 1 0.9372 0.6930 0.5717 1.0
O O88 1 0.3903 0.6433 0.3301 0.835
O O89 1 0.6101 0.3490 0.6761 0.165
]
|
[0.167,0.145,0.271,0.383,0.265,0.47,0.431,0.283,0.234,0.476,0.816,0.191,0.522,0.852,0.688,0.169,0.358,0.174,0.424,0.279,1.0,0.435,0.237,0.205,0.191,0.173,0.155,0.11,0.1,0.09,0.087,0.085,0.083,0.078,0.068,0.067,0.065,0.06,0.058,0.052]
|
COD
|
2236154
|
C11H9Cl2HgN3
|
data_[Hg4H36C44N12Cl8]
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
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 [7.5645]
_cell_length_b [13.1057]
_cell_length_c [14.0788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH9C11N3Cl2]
_chemical_formula_sum '[Hg4 H36 C44 N12 Cl8]'
_cell_volume [1252.1458]
_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 0.0087 0.1492 0.7470 1.0
H H1 4 0.0101 0.5821 0.1428 1.0
H H2 4 0.0625 0.5920 0.3328 1.0
H H3 4 0.1411 0.1770 0.5113 1.0
H H4 4 0.2814 0.0286 0.0809 1.0
H H5 4 0.3772 0.1909 0.0473 1.0
H H6 4 0.4091 0.1055 0.6592 1.0
H H7 4 0.4618 0.7213 0.0467 1.0
H H8 4 0.4758 0.0969 0.8447 1.0
H H9 4 0.4974 0.5636 0.1487 1.0
C C10 4 0.0943 0.0520 0.4171 1.0
C C11 4 0.1847 0.1096 0.5084 1.0
C C12 4 0.1969 0.5790 0.3503 1.0
C C13 4 0.2951 0.5854 0.9950 1.0
C C14 4 0.3326 0.6561 0.3945 1.0
C C15 4 0.3411 0.0670 0.5963 1.0
C C16 4 0.3547 0.6915 0.9877 1.0
C C17 4 0.3941 0.5319 0.0895 1.0
C C18 4 0.4152 0.0430 0.0978 1.0
C C19 4 0.4389 0.0309 0.8574 1.0
C C20 4 0.4721 0.1385 0.0786 1.0
N N21 4 0.1466 0.5445 0.9086 1.0
N N22 4 0.2481 0.0128 0.8314 1.0
N N23 4 0.2645 0.7435 0.9036 1.0
Cl Cl24 4 0.1351 0.6686 0.6306 1.0
Cl Cl25 4 0.2534 0.2277 0.2433 1.0
]
|
[0.151,0.245,0.371,0.405,0.33,0.561,0.261,0.261,0.461,0.151,0.214,0.459,0.373,0.263,0.623,0.15,0.559,0.537,0.499,0.404,1.0,0.804,0.799,0.78,0.719,0.692,0.69,0.63,0.625,0.614,0.614,0.609,0.591,0.561,0.561,0.559,0.551,0.536,0.53,0.528]
|
COD
|
2225432
|
C5H9NO3
|
data_[H36C20N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7430]
_cell_length_b [4.4227]
_cell_length_c [16.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C5NO3]
_chemical_formula_sum '[H36 C20 N4 O12]'
_cell_volume [665.5318]
_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 0.0301 0.1679 0.3190 1.0
H H1 4 0.0759 0.2301 0.9735 1.0
H H2 4 0.1230 0.5637 0.9756 1.0
H H3 4 0.1534 0.0792 0.8822 1.0
H H4 4 0.2455 0.1889 0.5385 1.0
H H5 4 0.2686 0.5762 0.6776 1.0
H H6 4 0.3087 0.5796 0.2026 1.0
H H7 4 0.4368 0.6785 0.7556 1.0
H H8 4 0.4390 0.6240 0.5300 1.0
C C9 4 0.1312 0.2100 0.3827 1.0
C C10 4 0.1452 0.1455 0.4759 1.0
C C11 4 0.2319 0.0240 0.3080 1.0
C C12 4 0.3381 0.7196 0.7309 1.0
C C13 4 0.3385 0.6943 0.8184 1.0
N N14 4 0.4183 0.6522 0.4029 1.0
O O15 4 0.1496 0.1850 0.2330 1.0
O O16 4 0.2376 0.0159 0.3898 1.0
O O17 4 0.4881 0.5534 0.5930 1.0
]
|
[0.461,0.252,0.469,0.272,0.525,0.7,0.287,0.556,0.453,0.876,0.481,0.47,0.747,0.469,0.384,0.293,0.721,0.833,1.0,0.728,1.0,0.835,0.501,0.433,0.304,0.276,0.188,0.162,0.159,0.152,0.15,0.145,0.13,0.126,0.123,0.123,0.109,0.105,0.103,0.095]
|
COD
|
2016506
|
C8H3Cl3N2O2
|
data_[H6C16N4Cl6O4]
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 [6.3020]
_cell_length_b [9.0437]
_cell_length_c [9.3822]
_cell_angle_alpha [109.1960]
_cell_angle_beta [94.9370]
_cell_angle_gamma [104.0760]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C8N2Cl3O2]
_chemical_formula_sum '[H6 C16 N4 Cl6 O4]'
_cell_volume [481.7170]
_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 0.0370 0.4160 0.8610 1.0
H H1 2 0.1090 0.8830 0.9620 1.0
H H2 2 0.1560 0.4320 0.7350 1.0
C C3 2 0.1831 0.6365 0.8868 1.0
C C4 2 0.1963 0.2359 0.3986 1.0
C C5 2 0.3022 0.8971 0.8416 1.0
C C6 2 0.3346 0.7428 0.8211 1.0
C C7 2 0.3662 0.1901 0.3162 1.0
C C8 2 0.4071 0.0403 0.2992 1.0
C C9 2 0.4274 0.0028 0.7788 1.0
C C10 2 0.4938 0.2957 0.2549 1.0
N N11 2 0.0655 0.2749 0.4674 1.0
N N12 2 0.1264 0.4759 0.8198 1.0
Cl Cl13 2 0.2482 0.9128 0.3750 1.0
Cl Cl14 2 0.3710 0.1849 0.8030 1.0
Cl Cl15 2 0.4189 0.4712 0.2712 1.0
O O16 2 0.1084 0.7039 0.0018 1.0
O O17 2 0.1504 0.9493 0.9194 1.0
]
|
[0.304,0.353,0.627,0.497,0.37,0.471,0.317,0.346,0.509,0.226,0.359,0.45,0.297,0.86,0.445,0.462,0.922,0.716,0.382,0.624,1.0,0.285,0.238,0.224,0.208,0.188,0.169,0.162,0.159,0.143,0.128,0.126,0.126,0.125,0.112,0.109,0.109,0.098,0.096,0.096]
|
COD
|
2021802
|
C17H10N2O3
|
data_[H40C68N8O12]
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 [15.6110]
_cell_length_b [3.8414]
_cell_length_c [26.7899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C17N2O3]
_chemical_formula_sum '[H40 C68 N8 O12]'
_cell_volume [1317.6290]
_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 0.0358 0.7310 0.7978 1.0
H H1 4 0.1260 0.5930 0.7570 1.0
H H2 4 0.1283 0.7060 0.0423 1.0
H H3 4 0.2719 0.5760 0.0259 1.0
H H4 4 0.2938 0.0630 0.9548 1.0
H H5 4 0.3109 0.7010 0.8239 1.0
H H6 4 0.3920 0.5810 0.4250 1.0
H H7 4 0.4289 0.2030 0.8379 1.0
H H8 4 0.4460 0.5610 0.0600 1.0
H H9 4 0.4776 0.5150 0.2776 1.0
C C10 4 0.0490 0.5902 0.5988 1.0
C C11 4 0.0878 0.0226 0.9014 1.0
C C12 4 0.1040 0.7333 0.3222 1.0
C C13 4 0.1495 0.5818 0.3788 1.0
C C14 4 0.1560 0.5731 0.6186 1.0
C C15 4 0.1641 0.6869 0.8006 1.0
C C16 4 0.1829 0.7085 0.5828 1.0
C C17 4 0.2355 0.0845 0.1763 1.0
C C18 4 0.2566 0.5264 0.4151 1.0
C C19 4 0.2682 0.7476 0.8366 1.0
C C20 4 0.2878 0.7093 0.6007 1.0
C C21 4 0.3163 0.6098 0.3936 1.0
C C22 4 0.3201 0.6563 0.0651 1.0
C C23 4 0.3639 0.5703 0.6570 1.0
C C24 4 0.4238 0.6614 0.0872 1.0
C C25 4 0.4682 0.5647 0.6799 1.0
C C26 4 0.4976 0.7038 0.6439 1.0
N N27 4 0.0283 0.2424 0.9498 1.0
N N28 4 0.1169 0.1968 0.9495 1.0
O O29 4 0.0161 0.0524 0.1323 1.0
O O30 4 0.2206 0.2312 0.2108 1.0
O O31 4 0.3363 0.0709 0.1935 1.0
]
|
[0.179,0.191,0.298,0.322,0.078,0.149,0.559,0.53,0.836,0.432,0.265,0.319,0.362,0.269,0.341,0.79,0.651,0.411,0.322,0.559,1.0,0.719,0.644,0.488,0.458,0.448,0.356,0.34,0.283,0.22,0.2,0.197,0.178,0.16,0.159,0.15,0.14,0.125,0.12,0.116]
|
COD
|
2219825
|
C8H22ClNO
|
data_[H88C32N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9870]
_cell_length_b [9.4210]
_cell_length_c [15.5839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C8NClO]
_chemical_formula_sum '[H88 C32 N4 Cl4 O4]'
_cell_volume [1101.4838]
_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 0.0435 0.0936 0.7346 1.0
H H1 4 0.0528 0.0836 0.3869 1.0
H H2 4 0.0529 0.7141 0.4130 1.0
H H3 4 0.0566 0.1437 0.5868 1.0
H H4 4 0.0597 0.0622 0.8905 1.0
H H5 4 0.0778 0.7294 0.7681 1.0
H H6 4 0.0794 0.6866 0.6137 1.0
H H7 4 0.1150 0.5295 0.5847 1.0
H H8 4 0.1210 0.6783 0.9974 1.0
H H9 4 0.1651 0.0540 0.2328 1.0
H H10 4 0.2229 0.0551 0.4763 1.0
H H11 4 0.2493 0.0987 0.3825 1.0
H H12 4 0.2938 0.5796 0.7396 1.0
H H13 4 0.3166 0.6232 0.4251 1.0
H H14 4 0.3382 0.6699 0.3305 1.0
H H15 4 0.3521 0.2044 0.0929 1.0
H H16 4 0.3742 0.1562 0.9989 1.0
H H17 4 0.3760 0.1400 0.7760 1.0
H H18 4 0.4063 0.0442 0.0802 1.0
H H19 4 0.4103 0.6489 0.9860 1.0
H H20 4 0.4339 0.6023 0.8923 1.0
H H21 4 0.4660 0.2500 0.8250 1.0
C C22 4 0.0627 0.6857 0.9310 1.0
C C23 4 0.0667 0.5851 0.6240 1.0
C C24 4 0.0813 0.6267 0.7823 1.0
C C25 4 0.1679 0.5497 0.7231 1.0
C C26 4 0.1744 0.0457 0.4097 1.0
C C27 4 0.3619 0.6617 0.9189 1.0
C C28 4 0.3851 0.6846 0.3975 1.0
C C29 4 0.4196 0.1437 0.0653 1.0
N N30 4 0.1716 0.6079 0.8841 1.0
Cl Cl31 4 0.3259 0.5508 0.1625 1.0
O O32 4 0.3794 0.2026 0.8145 1.0
]
|
[0.27,0.244,0.521,0.29,0.27,0.555,0.539,0.277,0.556,0.336,0.367,0.34,0.343,0.399,0.352,0.333,0.514,0.718,0.304,0.58,1.0,0.541,0.46,0.432,0.427,0.402,0.362,0.345,0.312,0.308,0.287,0.261,0.242,0.221,0.219,0.214,0.204,0.201,0.199,0.199]
|
COD
|
2217047
|
C17H22N4O3S
|
data_[H176C136S8N32O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [14.1386]
_cell_length_b [18.3623]
_cell_length_c [14.1565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H22C17SN4O3]
_chemical_formula_sum '[H176 C136 S8 N32 O24]'
_cell_volume [3675.2711]
_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 0.0117 0.1438 0.5302 1.0
H H1 8 0.0471 0.6890 0.8964 1.0
H H2 8 0.0529 0.6518 0.7287 1.0
H H3 8 0.0534 0.0327 0.8409 1.0
H H4 8 0.0550 0.5267 0.6822 1.0
H H5 8 0.0609 0.6412 0.1383 1.0
H H6 8 0.0612 0.1289 0.1381 1.0
H H7 8 0.0637 0.1920 0.6053 1.0
H H8 8 0.0895 0.6695 0.3337 1.0
H H9 8 0.1001 0.0807 0.9931 1.0
H H10 8 0.1375 0.1492 0.7969 1.0
H H11 8 0.1548 0.2213 0.4253 1.0
H H12 8 0.1659 0.6078 0.5927 1.0
H H13 8 0.1673 0.1804 0.3288 1.0
H H14 8 0.1865 0.7206 0.1581 1.0
H H15 8 0.1978 0.7108 0.0487 1.0
H H16 8 0.2025 0.0307 0.4280 1.0
H H17 8 0.2030 0.6567 0.4485 1.0
H H18 8 0.2142 0.0126 0.8813 1.0
H H19 8 0.2147 0.2433 0.8441 1.0
H H20 8 0.2155 0.1978 0.1156 1.0
H H21 8 0.2204 0.0369 0.3191 1.0
C C22 8 0.0042 0.1217 0.7661 1.0
C C23 8 0.0054 0.5598 0.6621 1.0
C C24 8 0.0098 0.1614 0.5940 1.0
C C25 8 0.0118 0.0970 0.6623 1.0
C C26 8 0.0154 0.1253 0.0912 1.0
C C27 8 0.0286 0.5891 0.5661 1.0
C C28 8 0.0384 0.0960 0.0044 1.0
C C29 8 0.0546 0.5349 0.1357 1.0
C C30 8 0.0735 0.2363 0.8210 1.0
C C31 8 0.0741 0.6487 0.3916 1.0
C C32 8 0.1192 0.6122 0.5468 1.0
C C33 8 0.1414 0.6415 0.4604 1.0
C C34 8 0.1580 0.5580 0.8561 1.0
C C35 8 0.1603 0.2273 0.3581 1.0
C C36 8 0.1904 0.6146 0.1184 1.0
C C37 8 0.2172 0.6929 0.1094 1.0
C C38 8 0.2224 0.0048 0.3726 1.0
S S39 8 0.1213 0.0451 0.6425 1.0
N N40 8 0.0349 0.0298 0.3653 1.0
N N41 8 0.0634 0.5431 0.8591 1.0
N N42 8 0.0842 0.1678 0.7909 1.0
N N43 8 0.0961 0.6028 0.1309 1.0
O O44 8 0.0030 0.7323 0.1812 1.0
O O45 8 0.1868 0.6196 0.8406 1.0
O O46 8 0.2463 0.5648 0.1135 1.0
]
|
[0.279,0.107,0.227,0.313,0.235,0.506,0.414,0.423,0.28,0.47,0.368,0.485,0.139,0.252,0.257,0.363,0.293,0.288,0.189,0.255,1.0,0.355,0.246,0.143,0.105,0.097,0.09,0.085,0.079,0.078,0.078,0.078,0.077,0.076,0.069,0.063,0.063,0.061,0.06,0.058]
|
COD
|
1546671
|
C14H12BrN3O
|
data_[H48C56Br4N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8643]
_cell_length_b [7.6795]
_cell_length_c [12.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C14BrN3O]
_chemical_formula_sum '[H48 C56 Br4 N12 O4]'
_cell_volume [1306.7543]
_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
[
H H0 4 0.0424 0.1379 0.4251 1.0
H H1 4 0.0870 0.6022 0.5912 1.0
H H2 4 0.1202 0.2179 0.9422 1.0
H H3 4 0.1385 0.0941 0.4036 1.0
H H4 4 0.2397 0.0182 0.7714 1.0
H H5 4 0.2528 0.7342 0.3983 1.0
H H6 4 0.2822 0.2411 0.4912 1.0
H H7 4 0.3481 0.0435 0.3659 1.0
H H8 4 0.3997 0.0218 0.8675 1.0
H H9 4 0.4154 0.6107 0.9251 1.0
H H10 4 0.4436 0.2449 0.5885 1.0
H H11 4 0.4575 0.0576 0.3869 1.0
C C12 4 0.1094 0.1603 0.4504 1.0
C C13 4 0.1480 0.6180 0.5876 1.0
C C14 4 0.1584 0.6684 0.4807 1.0
C C15 4 0.2451 0.1242 0.6202 1.0
C C16 4 0.2459 0.6973 0.4685 1.0
C C17 4 0.2809 0.0619 0.7341 1.0
C C18 4 0.3044 0.6174 0.6695 1.0
C C19 4 0.3059 0.1954 0.5662 1.0
C C20 4 0.3235 0.6680 0.5675 1.0
C C21 4 0.3766 0.0646 0.7917 1.0
C C22 4 0.4027 0.1978 0.6251 1.0
C C23 4 0.4041 0.5200 0.8675 1.0
C C24 4 0.4398 0.1312 0.7376 1.0
C C25 4 0.4580 0.6352 0.6996 1.0
Br Br26 4 0.0476 0.6954 0.3508 1.0
N N27 4 0.2203 0.5916 0.6834 1.0
N N28 4 0.3912 0.5968 0.7531 1.0
N N29 4 0.4205 0.6782 0.5881 1.0
O O30 4 0.1495 0.1109 0.5701 1.0
]
|
[0.415,0.364,0.838,0.546,0.293,0.686,0.485,0.19,0.414,0.226,0.331,0.51,0.205,0.693,0.309,0.186,0.226,0.676,0.828,0.319,1.0,0.766,0.752,0.736,0.704,0.546,0.516,0.482,0.432,0.398,0.364,0.356,0.349,0.334,0.331,0.327,0.324,0.299,0.299,0.281]
|
COD
|
2011918
|
C34H34Cl4F12N2O16S6Ti2
|
data_[Ti4H68C68S12N4Cl8O32F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5510]
_cell_length_b [15.0680]
_cell_length_c [18.5792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiH17C17S3NCl2(O4F3)2]
_chemical_formula_sum '[Ti4 H68 C68 S12 N4 Cl8 O32 F24]'
_cell_volume [2644.4845]
_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
[
Ti Ti0 4 0.2721 0.0153 0.1106 1.0
H H1 4 0.0166 0.1827 0.0686 1.0
H H2 4 0.0422 0.1608 0.1616 1.0
H H3 4 0.0487 0.6381 0.9472 1.0
H H4 4 0.0717 0.5338 0.9672 1.0
H H5 4 0.0851 0.0736 0.5936 1.0
H H6 4 0.1895 0.7332 0.7323 1.0
H H7 4 0.1901 0.1900 0.0076 1.0
H H8 4 0.1970 0.0326 0.8700 1.0
H H9 4 0.1986 0.0607 0.7473 1.0
H H10 4 0.2000 0.6734 0.2768 1.0
H H11 4 0.2049 0.2285 0.6598 1.0
H H12 4 0.2269 0.5647 0.9076 1.0
H H13 4 0.2307 0.5415 0.7849 1.0
H H14 4 0.2724 0.2018 0.2396 1.0
H H15 4 0.3787 0.0995 0.0103 1.0
H H16 4 0.4270 0.5583 0.3296 1.0
H H17 4 0.4993 0.6241 0.2318 1.0
C C18 4 0.0119 0.5789 0.9229 1.0
C C19 4 0.0123 0.5651 0.8424 1.0
C C20 4 0.0170 0.5356 0.6957 1.0
C C21 4 0.0847 0.1579 0.1282 1.0
C C22 4 0.1104 0.0402 0.8138 1.0
C C23 4 0.1106 0.0560 0.7402 1.0
C C24 4 0.1403 0.5590 0.8511 1.0
C C25 4 0.1429 0.5449 0.7782 1.0
C C26 4 0.1463 0.7072 0.2210 1.0
C C27 4 0.2226 0.2077 0.1752 1.0
C C28 4 0.2727 0.1600 0.0605 1.0
C C29 4 0.3129 0.1688 0.1472 1.0
C C30 4 0.3751 0.1105 0.0621 1.0
C C31 4 0.3871 0.7409 0.5386 0.633
C C32 4 0.4278 0.0569 0.5996 1.0
C C33 4 0.4413 0.1239 0.2024 1.0
C C34 4 0.4807 0.0874 0.1490 1.0
C C35 4 0.4810 0.7175 0.5666 0.367
S S36 4 0.0259 0.5181 0.6055 1.0
S S37 4 0.3396 0.6420 0.5053 0.367
S S38 4 0.4123 0.6217 0.5389 0.633
S S39 4 0.4984 0.6027 0.7909 1.0
N N40 4 0.1231 0.0645 0.1229 1.0
Cl Cl41 4 0.0305 0.2181 0.3140 1.0
Cl Cl42 4 0.1591 0.6532 0.1433 1.0
O O43 4 0.1044 0.5887 0.5968 1.0
O O44 4 0.1213 0.0063 0.9703 1.0
O O45 4 0.3433 0.5942 0.5814 1.0
O O46 4 0.3632 0.5862 0.4580 0.633
O O47 4 0.3811 0.5405 0.7347 1.0
O O48 4 0.3891 0.0949 0.7192 1.0
O O49 4 0.4415 0.1067 0.9105 0.633
O O50 4 0.4493 0.6885 0.7936 1.0
O O51 4 0.2179 0.7056 0.4480 0.367
O O52 4 0.3086 0.6143 0.4359 0.367
F F53 4 0.2535 0.7390 0.9933 0.633
F F54 4 0.3176 0.1052 0.5385 1.0
F F55 4 0.3830 0.5254 0.0928 1.0
F F56 4 0.4576 0.7295 0.1181 1.0
F F57 4 0.4606 0.7236 0.0037 1.0
F F58 4 0.4803 0.5564 0.9203 1.0
F F59 4 0.3986 0.1713 0.8824 0.367
]
|
[0.208,0.27,0.222,0.13,0.209,0.227,0.373,0.214,0.32,0.171,0.333,0.416,0.361,0.11,0.304,0.283,0.235,0.414,0.353,0.261,1.0,0.572,0.382,0.363,0.347,0.336,0.312,0.289,0.286,0.27,0.25,0.234,0.232,0.231,0.211,0.206,0.202,0.202,0.202,0.19]
|
COD
|
2219180
|
C8H7Cl2NO3S
|
data_[H56C64S8N8Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.6690]
_cell_length_b [10.4620]
_cell_length_c [21.0240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C8SNCl2O3]
_chemical_formula_sum '[H56 C64 S8 N8 Cl16 O24]'
_cell_volume [2126.7264]
_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 0.0043 0.6765 0.9873 1.0
H H1 8 0.0515 0.6342 0.5780 1.0
H H2 8 0.0742 0.2074 0.0990 1.0
H H3 8 0.0909 0.6868 0.7368 1.0
H H4 8 0.1316 0.5227 0.4900 1.0
H H5 8 0.1458 0.0532 0.4553 1.0
H H6 8 0.1815 0.5125 0.7923 1.0
C C7 8 0.0879 0.1706 0.5250 1.0
C C8 8 0.1341 0.2389 0.5770 1.0
C C9 8 0.1421 0.6447 0.5642 1.0
C C10 8 0.1764 0.0945 0.4918 1.0
C C11 8 0.1901 0.5783 0.5117 1.0
C C12 8 0.2135 0.1579 0.7453 1.0
C C13 8 0.2304 0.7269 0.5958 1.0
C C14 8 0.2401 0.0687 0.8018 1.0
S S15 8 0.1690 0.6854 0.1611 1.0
N N16 8 0.1690 0.7095 0.7208 1.0
Cl Cl17 8 0.0921 0.5238 0.3170 1.0
Cl Cl18 8 0.2207 0.6645 0.8688 1.0
O O19 8 0.0258 0.6569 0.1526 1.0
O O20 8 0.0989 0.1807 0.7252 1.0
O O21 8 0.2342 0.0866 0.1752 1.0
]
|
[0.257,0.282,0.302,0.382,0.695,0.522,0.341,0.334,0.188,0.576,0.234,0.204,0.424,0.426,0.294,0.583,0.396,0.356,0.384,0.375,1.0,0.819,0.639,0.514,0.457,0.45,0.347,0.344,0.335,0.325,0.299,0.296,0.267,0.25,0.241,0.234,0.231,0.205,0.205,0.196]
|
COD
|
2238225
|
C15H16N2O3
|
data_[H32C30N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5154]
_cell_length_b [9.1393]
_cell_length_c [11.6498]
_cell_angle_alpha [69.6120]
_cell_angle_beta [80.5000]
_cell_angle_gamma [72.4820]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C15N2O3]
_chemical_formula_sum '[H32 C30 N4 O6]'
_cell_volume [713.6371]
_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 0.0654 0.7263 0.4732 1.0
H H1 2 0.0828 0.2986 0.7333 1.0
H H2 2 0.1390 0.8620 0.0190 1.0
H H3 2 0.1670 0.9780 0.0803 1.0
H H4 2 0.1746 0.0522 0.6939 1.0
H H5 2 0.2044 0.3678 0.4790 1.0
H H6 2 0.2066 0.3940 0.1233 1.0
H H7 2 0.2241 0.9170 0.4534 1.0
H H8 2 0.2822 0.3693 0.8281 1.0
H H9 2 0.3257 0.0539 0.1631 1.0
H H10 2 0.3417 0.4281 0.2788 1.0
H H11 2 0.3690 0.6450 0.0134 1.0
H H12 2 0.3720 0.7361 0.4732 1.0
H H13 2 0.4300 0.8770 0.5062 1.0
H H14 2 0.4500 0.4030 0.9196 1.0
H H15 2 0.4709 0.8767 0.7435 1.0
C C16 2 0.0094 0.6844 0.7680 1.0
C C17 2 0.0097 0.7012 0.5566 1.0
C C18 2 0.0897 0.7207 0.6481 1.0
C C19 2 0.0958 0.7023 0.8693 1.0
C C20 2 0.1493 0.3540 0.4150 1.0
C C21 2 0.1494 0.3694 0.2063 1.0
C C22 2 0.2046 0.2254 0.7554 1.0
C C23 2 0.2300 0.3895 0.2980 1.0
C C24 2 0.2586 0.0816 0.7316 1.0
C C25 2 0.3224 0.2674 0.8108 1.0
C C26 2 0.3237 0.8303 0.5066 1.0
C C27 2 0.3803 0.7937 0.0930 1.0
C C28 2 0.4322 0.9784 0.7612 1.0
C C29 2 0.4480 0.9807 0.1838 1.0
C C30 2 0.4980 0.1644 0.8418 1.0
N N31 2 0.2115 0.8872 0.0662 1.0
N N32 2 0.4407 0.6637 0.0596 1.0
O O33 2 0.0087 0.8108 0.9144 1.0
O O34 2 0.2458 0.7762 0.6286 1.0
O O35 2 0.2482 0.6042 0.9038 1.0
]
|
[0.239,0.212,0.227,0.406,0.3,0.203,0.307,0.205,0.455,0.458,0.247,0.17,0.282,0.3,0.351,0.349,0.409,0.438,0.561,0.26,1.0,0.993,0.988,0.831,0.818,0.792,0.736,0.656,0.654,0.603,0.581,0.573,0.497,0.467,0.439,0.431,0.339,0.333,0.329,0.309]
|
COD
|
2212172
|
C21H32O3
|
data_[H128C84O12]
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 [6.7100]
_cell_length_b [9.7380]
_cell_length_c [28.3830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H32(C7O)3]
_chemical_formula_sum '[H128 C84 O12]'
_cell_volume [1854.6014]
_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 0.4580 0.6532 1.0
H H1 4 0.0109 0.5079 0.5355 1.0
H H2 4 0.0133 0.3806 0.5698 1.0
H H3 4 0.0216 0.1704 0.2737 1.0
H H4 4 0.0250 0.1811 0.1129 1.0
H H5 4 0.0367 0.6276 0.8133 1.0
H H6 4 0.0403 0.6158 0.0621 1.0
H H7 4 0.0456 0.6496 0.7024 1.0
H H8 4 0.0473 0.7814 0.3474 1.0
H H9 4 0.0522 0.2211 0.9346 1.0
H H10 4 0.0554 0.6222 0.3393 1.0
H H11 4 0.0616 0.4227 0.0118 1.0
H H12 4 0.0642 0.4471 0.9246 1.0
H H13 4 0.0693 0.8031 0.6388 1.0
H H14 4 0.0740 0.9676 0.3703 1.0
H H15 4 0.0996 0.3719 0.0635 1.0
H H16 4 0.1035 0.0555 0.6502 1.0
H H17 4 0.1038 0.7775 0.1976 1.0
H H18 4 0.1090 0.1357 0.5313 1.0
H H19 4 0.1180 0.7176 0.4664 1.0
H H20 4 0.1352 0.8182 0.7405 1.0
H H21 4 0.1356 0.5701 0.6272 1.0
H H22 4 0.1365 0.6199 0.1895 1.0
H H23 4 0.1478 0.8678 0.0346 1.0
H H24 4 0.1515 0.9784 0.7445 1.0
H H25 4 0.1531 0.6546 0.8908 1.0
H H26 4 0.1810 0.1306 0.8099 1.0
H H27 4 0.1827 0.1114 0.3734 1.0
H H28 4 0.1874 0.4174 0.3588 1.0
H H29 4 0.2046 0.5364 0.4295 1.0
H H30 4 0.2405 0.0990 0.2034 1.0
H H31 4 0.2468 0.8316 0.4904 1.0
C C32 4 0.0001 0.4099 0.0424 1.0
C C33 4 0.0039 0.5488 0.6392 1.0
C C34 4 0.0274 0.5518 0.8354 1.0
C C35 4 0.0454 0.4181 0.8081 1.0
C C36 4 0.0513 0.1531 0.8229 1.0
C C37 4 0.0564 0.2965 0.8438 1.0
C C38 4 0.0680 0.9549 0.9424 1.0
C C39 4 0.0686 0.0487 0.4387 1.0
C C40 4 0.0700 0.6941 0.3622 1.0
C C41 4 0.1063 0.6890 0.2125 1.0
C C42 4 0.1431 0.9024 0.7230 1.0
C C43 4 0.1437 0.0477 0.9015 1.0
C C44 4 0.1592 0.0252 0.3896 1.0
C C45 4 0.1727 0.8090 0.4621 1.0
C C46 4 0.1795 0.1952 0.9202 1.0
C C47 4 0.1827 0.5715 0.8733 1.0
C C48 4 0.1882 0.4496 0.9071 1.0
C C49 4 0.2184 0.3096 0.8827 1.0
C C50 4 0.2194 0.4273 0.7736 1.0
C C51 4 0.2353 0.1458 0.5150 1.0
C C52 4 0.2456 0.1012 0.4661 1.0
O O53 4 0.1829 0.4715 0.2663 1.0
O O54 4 0.2428 0.3120 0.7490 1.0
O O55 4 0.2472 0.2470 0.4778 1.0
]
|
[0.162,0.409,0.172,0.327,0.191,0.202,0.145,0.228,0.181,0.151,0.872,0.524,0.871,0.578,0.448,0.943,0.764,0.765,0.372,0.897,1.0,0.751,0.631,0.569,0.498,0.442,0.431,0.418,0.382,0.359,0.269,0.242,0.227,0.209,0.2,0.199,0.196,0.195,0.194,0.193]
|
COD
|
2205776
|
C6H16O14
|
data_[H16C6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1829]
_cell_length_b [7.0603]
_cell_length_c [7.3023]
_cell_angle_alpha [100.6857]
_cell_angle_beta [99.8470]
_cell_angle_gamma [115.8716]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C3O7]
_chemical_formula_sum '[H16 C6 O14]'
_cell_volume [270.1618]
_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 0.1726 0.2124 0.8599 1.0
H H1 2 0.1775 0.2980 0.5673 1.0
H H2 2 0.1859 0.7043 0.1450 1.0
H H3 2 0.2113 0.9125 0.7337 1.0
H H4 2 0.2211 0.2469 0.0599 1.0
H H5 2 0.3613 0.4998 0.3237 1.0
H H6 2 0.4098 0.7106 0.9268 1.0
H H7 2 0.4196 0.0804 0.3742 1.0
C C8 2 0.1274 0.5886 0.3502 1.0
C C9 2 0.1627 0.5430 0.6963 1.0
C C10 2 0.2514 0.7047 0.5717 1.0
O O11 2 0.1899 0.8728 0.6161 1.0
O O12 2 0.1935 0.7556 0.2578 1.0
O O13 2 0.2079 0.4402 0.2836 1.0
O O14 2 0.2419 0.1603 0.9545 1.0
O O15 2 0.2581 0.6646 0.8919 1.0
O O16 2 0.2611 0.3958 0.6702 1.0
O O17 2 0.4887 0.2131 0.3874 1.0
]
|
[0.62,0.503,0.436,0.44,0.783,0.622,0.916,0.286,0.99,0.381,0.185,0.418,0.689,0.359,0.162,0.932,0.709,0.785,0.265,0.951,1.0,0.906,0.452,0.421,0.397,0.393,0.38,0.341,0.331,0.319,0.312,0.301,0.269,0.25,0.246,0.241,0.227,0.224,0.222,0.219]
|
COD
|
2202479
|
C34H70Cl3Cu3N6Ni2O2S4
|
data_[Cu12Ni8H280C136S16N24Cl12O8]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8740]
_cell_length_b [20.0580]
_cell_length_c [21.3480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu3Ni2H70C34S4N6Cl3O2]
_chemical_formula_sum '[Cu12 Ni8 H280 C136 S16 N24 Cl12 O8]'
_cell_volume [4999.6092]
_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 8 0.0156 0.0217 0.3052 0.08
Cu Cu1 8 0.0482 0.0055 0.8343 0.92
Cu Cu2 4 0.0000 0.1709 0.7500 1.0
Ni Ni3 8 0.1780 0.0311 0.6796 1.0
H H4 8 0.0176 0.2421 0.3463 1.0
H H5 8 0.0225 0.2094 0.9675 1.0
H H6 8 0.0263 0.4236 0.9621 1.0
H H7 8 0.0459 0.2870 0.4073 1.0
H H8 8 0.0516 0.0714 0.5432 1.0
H H9 8 0.0611 0.2398 0.1022 1.0
H H10 8 0.0656 0.2139 0.9024 1.0
H H11 8 0.0850 0.4105 0.1844 1.0
H H12 8 0.0909 0.3618 0.9967 1.0
H H13 8 0.0920 0.1502 0.9452 1.0
H H14 8 0.1060 0.4535 0.7617 1.0
H H15 8 0.1061 0.3646 0.8867 1.0
H H16 8 0.1074 0.4488 0.6504 1.0
H H17 8 0.1108 0.4810 0.8748 1.0
H H18 8 0.1194 0.3712 0.6578 1.0
H H19 8 0.1214 0.1273 0.2281 1.0
H H20 8 0.1292 0.1344 0.3019 1.0
H H21 8 0.1308 0.4604 0.0579 1.0
H H22 8 0.1342 0.4591 0.4804 1.0
H H23 8 0.1387 0.2364 0.6527 1.0
H H24 8 0.1424 0.1215 0.5255 1.0
H H25 8 0.1445 0.3808 0.7825 1.0
H H26 8 0.1695 0.0254 0.0478 1.0
H H27 8 0.1825 0.2295 0.5881 1.0
H H28 8 0.1950 0.0756 0.1587 1.0
H H29 8 0.2044 0.4112 0.6237 1.0
H H30 8 0.2113 0.1758 0.2672 1.0
H H31 8 0.2209 0.2847 0.2130 1.0
H H32 8 0.2277 0.3659 0.9306 1.0
H H33 8 0.2324 0.2852 0.1410 1.0
H H34 8 0.2340 0.4162 0.3922 1.0
H H35 8 0.2347 0.1846 0.6463 1.0
H H36 8 0.2430 0.4276 0.0432 1.0
H H37 8 0.2439 0.3518 0.1799 1.0
H H38 8 0.2453 0.0409 0.4747 1.0
C C39 8 0.0147 0.2680 0.1235 1.0
C C40 8 0.0363 0.3771 0.1650 1.0
C C41 8 0.0367 0.1845 0.9313 1.0
C C42 8 0.0748 0.1528 0.6025 1.0
C C43 8 0.1014 0.4039 0.9761 1.0
C C44 8 0.1154 0.1001 0.5607 1.0
C C45 8 0.1573 0.3909 0.9178 1.0
C C46 8 0.1606 0.4123 0.6573 1.0
C C47 8 0.1662 0.2057 0.6244 1.0
C C48 8 0.1720 0.4250 0.7746 1.0
C C49 8 0.1723 0.1340 0.2680 1.0
C C50 8 0.1730 0.4503 0.0242 1.0
C C51 8 0.1833 0.4571 0.8883 1.0
C C52 8 0.2031 0.4851 0.4941 1.0
C C53 8 0.2054 0.3096 0.1740 1.0
C C54 8 0.2397 0.0001 0.0632 1.0
C C55 8 0.2413 0.4216 0.7213 1.0
S S56 8 0.0464 0.1071 0.6740 1.0
S S57 8 0.1895 0.0043 0.7790 1.0
N N58 8 0.0838 0.3204 0.1560 1.0
N N59 8 0.2083 0.0595 0.5971 1.0
N N60 8 0.2403 0.4506 0.8327 1.0
Cl Cl61 8 0.0152 0.0790 0.3976 1.0
Cl Cl62 4 0.0000 0.2791 0.7500 1.0
O O63 8 0.0632 0.3912 0.3489 1.0
]
|
[0.207,0.352,0.391,0.546,0.371,0.41,0.489,0.511,0.59,0.57,0.452,0.728,0.581,0.642,0.539,0.34,0.3,0.493,0.564,0.584,1.0,0.977,0.803,0.712,0.628,0.57,0.553,0.552,0.533,0.512,0.506,0.506,0.505,0.462,0.451,0.445,0.437,0.435,0.428,0.427]
|
COD
|
2214177
|
C10H16CuN14O2
|
data_[Cu2H32C20N28O4]
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 [7.1533]
_cell_length_b [9.5708]
_cell_length_c [13.1550]
_cell_angle_alpha [97.0480]
_cell_angle_beta [90.2140]
_cell_angle_gamma [97.7770]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH16C10(N7O)2]
_chemical_formula_sum '[Cu2 H32 C20 N28 O4]'
_cell_volume [885.4121]
_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 0.2318 0.9562 0.2458 1.0
H H1 2 0.0080 0.5790 0.1350 1.0
H H2 2 0.0768 0.9668 0.7261 1.0
H H3 2 0.0915 0.0666 0.8193 1.0
H H4 2 0.0986 0.1187 0.7199 1.0
H H5 2 0.1050 0.5510 0.8550 1.0
H H6 2 0.1921 0.5751 0.3373 1.0
H H7 2 0.2287 0.4879 0.4916 1.0
H H8 2 0.2683 0.6461 0.6373 1.0
H H9 2 0.2690 0.3900 0.7490 1.0
H H10 2 0.3323 0.3316 0.2379 1.0
H H11 2 0.3399 0.3827 0.9440 1.0
H H12 2 0.3450 0.3570 0.6652 1.0
H H13 2 0.3662 0.4822 0.1124 1.0
H H14 2 0.4296 0.9804 0.7223 1.0
H H15 2 0.4551 0.0797 0.8157 1.0
H H16 2 0.4746 0.1318 0.7165 1.0
C C17 2 0.2101 0.6381 0.3973 1.0
C C18 2 0.2309 0.5847 0.4888 1.0
C C19 2 0.2364 0.9490 0.0218 1.0
C C20 2 0.2402 0.8601 0.4810 1.0
C C21 2 0.2495 0.0122 0.4753 1.0
C C22 2 0.2547 0.6800 0.5747 1.0
C C23 2 0.2752 0.1045 0.0454 1.0
C C24 2 0.3217 0.2939 0.1692 1.0
C C25 2 0.3270 0.3236 0.9953 1.0
C C26 2 0.3426 0.3842 0.0953 1.0
N N27 2 0.0473 0.0498 0.7550 1.0
N N28 2 0.1767 0.7331 0.0496 1.0
N N29 2 0.1783 0.7390 0.9494 1.0
N N30 2 0.2131 0.8657 0.0964 1.0
N N31 2 0.2149 0.7757 0.3917 1.0
N N32 2 0.2150 0.8732 0.9295 1.0
N N33 2 0.2492 0.0675 0.3868 1.0
N N34 2 0.2597 0.8204 0.5742 1.0
N N35 2 0.2601 0.2084 0.4117 1.0
N N36 2 0.2606 0.1139 0.5544 1.0
N N37 2 0.2667 0.2353 0.5121 1.0
N N38 2 0.2867 0.1532 0.1447 1.0
N N39 2 0.2938 0.1822 0.9680 1.0
N N40 2 0.4939 0.0614 0.7518 1.0
O O41 2 0.0550 0.4708 0.8243 1.0
O O42 2 0.3778 0.3814 0.7274 1.0
]
|
[0.279,0.284,0.568,0.243,0.104,0.315,0.573,0.451,0.473,0.367,0.432,0.306,0.413,0.533,0.43,0.24,0.334,0.159,0.428,0.303,1.0,0.719,0.504,0.48,0.362,0.333,0.279,0.258,0.248,0.239,0.239,0.217,0.214,0.204,0.204,0.179,0.177,0.173,0.167,0.166]
|
COD
|
1546772
|
C12H13O6P
|
data_[P4H52C48O24.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9684]
_cell_length_b [7.8695]
_cell_length_c [16.6927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH13(C2O)6]
_chemical_formula_sum '[P4 H52 C48 O24.0]'
_cell_volume [1258.1410]
_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 0.1256 0.1721 0.1384 1.0
H H1 4 0.0618 0.6493 0.7272 0.463
H H2 4 0.0965 0.1275 0.4912 1.0
H H3 4 0.0967 0.2137 0.9345 1.0
H H4 4 0.1082 0.7076 0.7366 0.537
H H5 4 0.1341 0.5309 0.7816 0.537
H H6 4 0.1408 0.0093 0.6941 0.537
H H7 4 0.1420 0.7381 0.5095 1.0
H H8 4 0.1707 0.5036 0.2660 0.463
H H9 4 0.1767 0.6525 0.6793 0.463
H H10 4 0.1774 0.1213 0.4230 1.0
H H11 4 0.2170 0.0382 0.7888 0.537
H H12 4 0.2202 0.6479 0.7770 0.463
H H13 4 0.2358 0.5589 0.1947 0.463
H H14 4 0.2501 0.6123 0.7468 0.537
H H15 4 0.2596 0.6617 0.4142 1.0
H H16 4 0.2893 0.1057 0.7466 0.463
H H17 4 0.2979 0.0652 0.7215 0.537
H H18 4 0.3476 0.1516 0.3862 1.0
H H19 4 0.4396 0.6421 0.1400 1.0
C C20 4 0.1510 0.1924 0.4629 1.0
C C21 4 0.1510 0.5980 0.7380 0.537
C C22 4 0.1530 0.6090 0.7270 0.463
C C23 4 0.2090 0.0360 0.7230 0.463
C C24 4 0.2090 0.0770 0.7330 0.537
C C25 4 0.2791 0.1766 0.1012 1.0
C C26 4 0.2797 0.2421 0.0251 1.0
C C27 4 0.3285 0.7381 0.0294 1.0
C C28 4 0.3385 0.6995 0.4544 1.0
C C29 4 0.4062 0.1127 0.1581 1.0
C C30 4 0.4104 0.2498 0.0029 1.0
C C31 4 0.4261 0.1891 0.4269 1.0
C C32 4 0.4468 0.6831 0.0891 1.0
C C33 4 0.4684 0.6939 0.4400 1.0
O O34 4 0.0015 0.2490 0.0818 0.537
O O35 4 0.0032 0.1090 0.0761 0.463
O O36 4 0.0938 0.5143 0.6592 0.537
O O37 4 0.1013 0.1394 0.6613 0.463
O O38 4 0.1527 0.0850 0.2252 0.463
O O39 4 0.1688 0.2446 0.7256 0.537
O O40 4 0.2054 0.7292 0.0492 1.0
O O41 4 0.4182 0.0453 0.2243 1.0
O O42 4 0.4710 0.6295 0.3641 1.0
]
|
[0.268,0.175,0.206,0.314,0.354,0.4,0.599,0.379,0.646,0.181,0.457,0.705,0.457,0.231,0.28,0.485,0.235,0.559,0.162,0.28,1.0,0.933,0.92,0.636,0.592,0.43,0.405,0.388,0.351,0.345,0.337,0.302,0.27,0.267,0.266,0.217,0.209,0.193,0.186,0.18]
|
COD
|
2108949
|
C15H12
|
data_[H48C60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4850]
_cell_length_b [13.7200]
_cell_length_c [8.5680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5]
_chemical_formula_sum '[H48 C60]'
_cell_volume [984.7449]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0019 0.6738 0.3354 0.881
H H1 4 0.0239 0.5894 0.5827 0.881
H H2 4 0.0374 0.0551 0.9267 0.119
H H3 4 0.0971 0.7108 0.3517 0.119
H H4 4 0.1305 0.1914 0.3554 0.119
H H5 4 0.1766 0.1172 0.3716 0.881
H H6 4 0.1934 0.0011 0.2008 0.119
H H7 4 0.2126 0.1610 0.0395 0.881
H H8 4 0.2296 0.5030 0.6898 0.881
H H9 4 0.2353 0.6078 0.6697 0.119
H H10 4 0.2879 0.6041 0.7621 0.881
H H11 4 0.2961 0.7106 0.4377 0.881
H H12 4 0.3200 0.0872 0.9990 0.119
H H13 4 0.3414 0.5484 0.8033 0.119
H H14 4 0.3568 0.1917 0.5565 0.119
H H15 4 0.3598 0.5076 0.8415 0.881
H H16 4 0.3622 0.1553 0.5921 0.881
H H17 4 0.3750 0.6926 0.4376 0.119
H H18 4 0.4220 0.1898 0.8811 0.881
H H19 4 0.4267 0.5888 0.0417 0.881
H H20 4 0.4360 0.5794 0.0089 0.119
H H21 4 0.4472 0.1248 0.2288 0.119
H H22 4 0.4813 0.1487 0.8205 0.119
H H23 4 0.4977 0.6698 0.2971 0.881
C C24 4 0.0209 0.0829 0.6924 0.881
C C25 4 0.0310 0.1110 0.6870 0.119
C C26 4 0.0518 0.1034 0.8525 0.881
C C27 4 0.0645 0.6120 0.1362 0.881
C C28 4 0.0650 0.1700 0.4250 0.119
C C29 4 0.0960 0.6560 0.1280 0.119
C C30 4 0.1033 0.6570 0.2815 0.881
C C31 4 0.1036 0.0787 0.4248 0.881
C C32 4 0.1080 0.0880 0.8430 0.119
C C33 4 0.1300 0.1510 0.5820 0.119
C C34 4 0.1300 0.5920 0.8670 0.119
C C35 4 0.1332 0.5356 0.8905 0.881
C C36 4 0.1400 0.1012 0.6007 0.881
C C37 4 0.1690 0.6840 0.2820 0.119
C C38 4 0.1847 0.5885 0.0479 0.881
C C39 4 0.1950 0.6180 0.0210 0.119
C C40 4 0.1970 0.1424 0.9198 0.881
C C41 4 0.2350 0.5590 0.7490 0.119
C C42 4 0.2605 0.6780 0.3403 0.881
C C43 4 0.2650 0.5378 0.7862 0.881
C C44 4 0.2660 0.1020 0.8890 0.119
C C45 4 0.2843 0.1415 0.6693 0.881
C C46 4 0.2950 0.1630 0.6360 0.119
C C47 4 0.3124 0.1624 0.8295 0.881
C C48 4 0.3260 0.6740 0.3310 0.119
C C49 4 0.3407 0.6109 0.1077 0.881
C C50 4 0.3610 0.6090 0.0790 0.119
C C51 4 0.3620 0.1400 0.7840 0.119
C C52 4 0.3787 0.6559 0.2550 0.881
C C53 4 0.4240 0.6350 0.2290 0.119
]
|
[0.385,0.519,0.288,0.312,0.385,0.4,0.454,0.42,0.641,0.185,0.663,0.579,0.55,0.281,0.665,0.312,0.285,0.931,0.277,0.46,1.0,0.98,0.881,0.881,0.848,0.821,0.783,0.69,0.642,0.592,0.574,0.51,0.434,0.412,0.382,0.379,0.339,0.312,0.29,0.266]
|
COD
|
2228253
|
C13H12N2O3
|
data_[H48C52N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.1754]
_cell_length_b [9.2787]
_cell_length_c [23.6766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12C13N2O3]
_chemical_formula_sum '[H48 C52 N8 O12]'
_cell_volume [1136.9736]
_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 0.0471 0.9187 0.5626 1.0
H H1 4 0.0710 0.3220 0.2529 1.0
H H2 4 0.0825 0.8163 0.9226 1.0
H H3 4 0.1083 0.5605 0.6294 1.0
H H4 4 0.1165 0.3295 0.8049 1.0
H H5 4 0.1461 0.9603 0.0371 1.0
H H6 4 0.1658 0.7851 0.8289 1.0
H H7 4 0.1800 0.3099 0.4896 1.0
H H8 4 0.2014 0.5677 0.1179 1.0
H H9 4 0.2372 0.5087 0.1795 1.0
H H10 4 0.2422 0.7193 0.4629 1.0
H H11 4 0.2436 0.9744 0.2766 1.0
C C12 4 0.0062 0.8382 0.4220 1.0
C C13 4 0.0226 0.8741 0.2205 1.0
C C14 4 0.0239 0.8989 0.6007 1.0
C C15 4 0.0348 0.3565 0.3374 1.0
C C16 4 0.0517 0.9119 0.0646 1.0
C C17 4 0.1129 0.9337 0.1222 1.0
C C18 4 0.1428 0.3215 0.4514 1.0
C C19 4 0.1459 0.9565 0.6990 1.0
C C20 4 0.1867 0.9713 0.6412 1.0
C C21 4 0.2101 0.9645 0.2382 1.0
C C22 4 0.2131 0.7539 0.9112 1.0
C C23 4 0.2307 0.4828 0.1403 1.0
C C24 4 0.2358 0.2640 0.3556 1.0
N N25 4 0.1522 0.3080 0.8849 1.0
N N26 4 0.2038 0.7459 0.4292 1.0
O O27 4 0.0234 0.3818 0.1311 1.0
O O28 4 0.0360 0.3679 0.7792 1.0
O O29 4 0.1293 0.3771 0.0387 1.0
]
|
[0.298,0.166,0.589,0.25,0.375,0.228,0.228,0.247,0.352,0.437,0.234,0.511,0.253,0.683,0.422,0.275,0.595,0.426,0.216,0.466,1.0,0.689,0.598,0.334,0.302,0.263,0.256,0.222,0.197,0.182,0.152,0.142,0.142,0.135,0.132,0.124,0.115,0.115,0.112,0.109]
|
COD
|
2234420
|
C16H30ClN5NiO9
|
data_[Ni4H120C64N20Cl4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6055]
_cell_length_b [9.9889]
_cell_length_c [24.2580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH30C16N5ClO9]
_chemical_formula_sum '[Ni4 H120 C64 N20 Cl4 O36]'
_cell_volume [2327.4872]
_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 0.4400 0.7353 0.1598 1.0
H H1 4 0.0374 0.6314 0.7895 1.0
H H2 4 0.0559 0.0437 0.8585 1.0
H H3 4 0.0829 0.5354 0.3038 1.0
H H4 4 0.1102 0.6230 0.5970 1.0
H H5 4 0.1120 0.6554 0.0809 1.0
H H6 4 0.1377 0.1266 0.3867 1.0
H H7 4 0.1458 0.1081 0.8118 1.0
H H8 4 0.1491 0.5965 0.1716 1.0
H H9 4 0.1700 0.0350 0.6368 1.0
H H10 4 0.1845 0.2237 0.2064 1.0
H H11 4 0.2077 0.5152 0.8866 1.0
H H12 4 0.2400 0.5280 0.4380 1.0
H H13 4 0.2452 0.5394 0.6101 1.0
H H14 4 0.2483 0.0887 0.5014 1.0
H H15 4 0.2490 0.5833 0.0623 1.0
H H16 4 0.2584 0.0953 0.3454 1.0
H H17 4 0.2721 0.6848 0.3222 1.0
H H18 4 0.2760 0.1000 0.9650 1.0
H H19 4 0.2855 0.1004 0.2084 1.0
H H20 4 0.3024 0.7166 0.5150 1.0
H H21 4 0.3160 0.2200 0.1684 1.0
H H22 4 0.3287 0.6698 0.8317 1.0
H H23 4 0.3570 0.5090 0.1949 1.0
H H24 4 0.3885 0.6084 0.5478 1.0
H H25 4 0.4067 0.7328 0.2917 1.0
H H26 4 0.4213 0.7460 0.9431 1.0
H H27 4 0.4239 0.2354 0.0755 1.0
H H28 4 0.4280 0.0670 0.8766 1.0
H H29 4 0.4350 0.0620 0.8195 1.0
H H30 4 0.4930 0.1226 0.5778 1.0
C C31 4 0.0605 0.6114 0.7054 1.0
C C32 4 0.0674 0.0516 0.8194 1.0
C C33 4 0.0943 0.6418 0.7589 1.0
C C34 4 0.1981 0.6237 0.6168 1.0
C C35 4 0.2067 0.5538 0.1440 1.0
C C36 4 0.2072 0.6356 0.0916 1.0
C C37 4 0.2236 0.0790 0.3818 1.0
C C38 4 0.2312 0.6917 0.7590 1.0
C C39 4 0.2799 0.1957 0.2039 1.0
C C40 4 0.3171 0.7402 0.8052 1.0
C C41 4 0.3212 0.1229 0.4807 1.0
C C42 4 0.3278 0.1261 0.4235 1.0
C C43 4 0.3614 0.7020 0.5471 1.0
C C44 4 0.3636 0.2371 0.7480 1.0
C C45 4 0.4407 0.1789 0.5010 1.0
C C46 4 0.4882 0.2053 0.5577 1.0
N N47 4 0.1741 0.6411 0.6753 1.0
N N48 4 0.2798 0.6888 0.7073 1.0
N N49 4 0.2854 0.7368 0.5980 1.0
N N50 4 0.4469 0.1825 0.4080 1.0
N N51 4 0.4845 0.7130 0.0442 1.0
Cl Cl52 4 0.0031 0.2311 0.0482 1.0
O O53 4 0.0112 0.6299 0.9658 0.475
O O54 4 0.0120 0.2065 0.9898 0.525
O O55 4 0.0262 0.1290 0.5556 0.525
O O56 4 0.0278 0.1574 0.9982 0.475
O O57 4 0.1096 0.1531 0.0712 0.525
O O58 4 0.1098 0.6600 0.4279 0.475
O O59 4 0.1122 0.2212 0.0873 0.475
O O60 4 0.1400 0.7134 0.4351 0.525
O O61 4 0.2962 0.0394 0.9409 1.0
O O62 4 0.3473 0.5453 0.1629 1.0
O O63 4 0.3701 0.1117 0.7496 1.0
O O64 4 0.4228 0.1860 0.2814 1.0
O O65 4 0.4834 0.0662 0.8491 1.0
]
|
[0.197,0.28,0.164,0.318,0.13,0.127,0.298,0.425,0.237,0.456,0.163,0.35,0.192,0.286,0.388,0.337,0.352,0.19,0.498,0.501,1.0,0.808,0.57,0.52,0.457,0.321,0.268,0.263,0.262,0.255,0.24,0.227,0.223,0.216,0.208,0.204,0.202,0.189,0.188,0.187]
|
COD
|
2017227
|
C15H10N2
|
data_[H80C120N16]
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 [Pna2_1]
_cell_length_a [19.5590]
_cell_length_b [5.2321]
_cell_length_c [19.8710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H10C15N2]
_chemical_formula_sum '[H80 C120 N16]'
_cell_volume [2033.4917]
_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 0.0026 0.7757 0.4863 1.0
H H1 4 0.0089 0.6852 0.6801 0.4
H H2 4 0.0248 0.9112 0.2809 1.0
H H3 4 0.0500 0.3300 0.4083 1.0
H H4 4 0.0602 0.8433 0.7131 0.6
H H5 4 0.0642 0.7523 0.9056 1.0
H H6 4 0.0924 0.4387 0.6110 1.0
H H7 4 0.0949 0.6618 0.3454 1.0
H H8 4 0.0965 0.1913 0.2265 1.0
H H9 4 0.1009 0.2888 0.9857 1.0
H H10 4 0.1170 0.8609 0.4831 1.0
H H11 4 0.1451 0.1281 0.3416 1.0
H H12 4 0.1623 0.1921 0.5449 1.0
H H13 4 0.1670 0.7149 0.6676 1.0
H H14 4 0.1687 0.8174 0.9067 1.0
H H15 4 0.1836 0.4700 0.1878 0.6
H H16 4 0.1905 0.8142 0.2746 1.0
H H17 4 0.2138 0.6288 0.5581 1.0
H H18 4 0.2155 0.3812 0.4070 1.0
H H19 4 0.2160 0.3649 0.9889 1.0
H H20 4 0.2416 0.8068 0.1233 1.0
H H21 4 0.2466 0.4844 0.2094 0.4
C C22 4 0.0032 0.2587 0.5894 1.0
C C23 4 0.0063 0.7774 0.3057 1.0
C C24 4 0.0198 0.9105 0.5116 1.0
C C25 4 0.0214 0.4307 0.3819 1.0
C C26 4 0.0250 0.9427 0.0508 1.0
C C27 4 0.0428 0.5965 0.1309 1.0
C C28 4 0.0470 0.6174 0.8803 1.0
C C29 4 0.0482 0.6292 0.3443 1.0
C C30 4 0.0640 0.2688 0.8029 1.0
C C31 4 0.0738 0.3056 0.5860 1.0
C C32 4 0.0884 0.9611 0.5097 1.0
C C33 4 0.0900 0.3276 0.1971 1.0
C C34 4 0.0925 0.4693 0.8416 1.0
C C35 4 0.0984 0.9970 0.0526 1.0
C C36 4 0.1106 0.1213 0.7627 1.0
C C37 4 0.1110 0.6514 0.1335 1.0
C C38 4 0.1156 0.1585 0.5467 1.0
C C39 4 0.1284 0.1899 0.0136 1.0
C C40 4 0.1423 0.8501 0.0942 1.0
C C41 4 0.1604 0.8502 0.6972 1.0
C C42 4 0.1664 0.5193 0.8410 1.0
C C43 4 0.1797 0.1706 0.7615 1.0
C C44 4 0.1921 0.1015 0.3411 1.0
C C45 4 0.1965 0.7136 0.8803 1.0
C C46 4 0.1975 0.2364 0.0156 1.0
C C47 4 0.2106 0.3671 0.8004 1.0
C C48 4 0.2129 0.9026 0.0957 1.0
C C49 4 0.2193 0.9128 0.3013 1.0
C C50 4 0.2343 0.2528 0.3804 1.0
C C51 4 0.2396 0.0944 0.0568 1.0
N N52 4 0.0297 0.3877 0.1724 1.0
N N53 4 0.0988 0.9153 0.7215 1.0
N N54 4 0.1412 0.4788 0.1766 1.0
N N55 4 0.2107 0.9958 0.7192 1.0
]
|
[0.254,0.198,0.279,0.246,0.299,0.41,0.317,0.82,0.384,0.435,0.413,0.099,0.219,0.81,0.587,0.585,0.834,0.506,0.459,0.613,1.0,0.391,0.367,0.299,0.276,0.169,0.163,0.115,0.112,0.112,0.102,0.092,0.088,0.081,0.08,0.076,0.074,0.067,0.057,0.056]
|
COD
|
2239549
|
C18H22O4
|
data_[H88C72O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.1465]
_cell_length_b [10.0346]
_cell_length_c [16.6469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H11C9O2]
_chemical_formula_sum '[H88 C72 O16]'
_cell_volume [1527.8769]
_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 0.0035 0.1369 0.6878 1.0
H H1 4 0.0191 0.1578 0.2222 1.0
H H2 4 0.0236 0.7963 0.1069 1.0
H H3 4 0.0262 0.3747 0.5999 1.0
H H4 4 0.0638 0.9291 0.6391 1.0
H H5 4 0.0687 0.5013 0.2042 1.0
H H6 4 0.0720 0.2731 0.5325 1.0
H H7 4 0.0780 0.9390 0.4740 1.0
H H8 4 0.0831 0.2028 0.8133 1.0
H H9 4 0.1131 0.9233 0.1310 1.0
H H10 4 0.1407 0.7155 0.2840 1.0
H H11 4 0.1608 0.8567 0.9965 1.0
H H12 4 0.1618 0.6010 0.6069 1.0
H H13 4 0.1646 0.0919 0.0415 1.0
H H14 4 0.1911 0.5059 0.9248 1.0
H H15 4 0.2032 0.7877 0.7163 1.0
H H16 4 0.2161 0.1481 0.3417 1.0
H H17 4 0.2303 0.5448 0.2238 1.0
H H18 4 0.2305 0.6503 0.5262 1.0
H H19 4 0.2342 0.5822 0.0580 1.0
H H20 4 0.2360 0.6565 0.9283 1.0
H H21 4 0.2395 0.8266 0.4220 1.0
C C22 4 0.0093 0.6518 0.5243 1.0
C C23 4 0.0341 0.8912 0.0973 1.0
C C24 4 0.0513 0.3661 0.5435 1.0
C C25 4 0.0598 0.0792 0.7188 1.0
C C26 4 0.0761 0.9131 0.0085 1.0
C C27 4 0.0806 0.6374 0.2934 1.0
C C28 4 0.0956 0.9556 0.6896 1.0
C C29 4 0.1058 0.4604 0.3785 1.0
C C30 4 0.1073 0.1185 0.7943 1.0
C C31 4 0.1193 0.0595 0.9919 1.0
C C32 4 0.1360 0.5235 0.2472 1.0
C C33 4 0.1542 0.5947 0.5489 1.0
C C34 4 0.1788 0.8716 0.7359 1.0
C C35 4 0.1849 0.4503 0.5247 1.0
C C36 4 0.1901 0.0343 0.8416 1.0
C C37 4 0.2269 0.9097 0.8113 1.0
C C38 4 0.2289 0.4337 0.4365 1.0
C C39 4 0.2365 0.0783 0.9247 1.0
O O40 4 0.0099 0.2719 0.9776 1.0
O O41 4 0.0859 0.6011 0.3732 1.0
O O42 4 0.1336 0.9917 0.4471 1.0
O O43 4 0.1491 0.4175 0.3001 1.0
]
|
[0.196,0.244,0.237,0.157,0.16,0.297,0.257,0.435,0.397,0.494,0.293,0.224,0.483,0.383,0.254,0.518,0.265,0.609,0.265,0.418,1.0,0.444,0.405,0.343,0.292,0.281,0.216,0.195,0.171,0.152,0.141,0.135,0.132,0.131,0.128,0.121,0.12,0.109,0.101,0.097]
|
COD
|
2213334
|
C18H14CdCl2N4
|
data_[Cd2H28C36N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8116]
_cell_length_b [10.0669]
_cell_length_c [12.8482]
_cell_angle_alpha [102.7070]
_cell_angle_beta [94.1230]
_cell_angle_gamma [97.0470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH14C18(N2Cl)2]
_chemical_formula_sum '[Cd2 H28 C36 N8 Cl4]'
_cell_volume [848.4914]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.2619 0.0179 0.5733 1.0
H H1 2 0.0153 0.6442 0.7547 1.0
H H2 2 0.0721 0.7853 0.3222 1.0
H H3 2 0.0790 0.4648 0.6434 1.0
H H4 2 0.0920 0.4044 0.9838 1.0
H H5 2 0.1066 0.5706 0.5712 1.0
H H6 2 0.1282 0.6333 0.1681 1.0
H H7 2 0.1511 0.7464 0.7055 1.0
H H8 2 0.1557 0.1305 0.1961 1.0
H H9 2 0.1657 0.9696 0.0385 1.0
H H10 2 0.3412 0.4279 0.5656 1.0
H H11 2 0.3771 0.4865 0.3029 1.0
H H12 2 0.3936 0.1506 0.3379 1.0
H H13 2 0.4233 0.5843 0.5882 1.0
H H14 2 0.4553 0.4085 0.7236 1.0
C C15 2 0.0154 0.2274 0.7393 1.0
C C16 2 0.0185 0.6800 0.1684 1.0
C C17 2 0.1114 0.3416 0.9218 1.0
C C18 2 0.1447 0.6611 0.7294 1.0
C C19 2 0.1614 0.5469 0.6354 1.0
C C20 2 0.2542 0.0738 0.1898 1.0
C C21 2 0.2598 0.9781 0.0966 1.0
C C22 2 0.2740 0.2685 0.9204 1.0
C C23 2 0.2932 0.1742 0.8253 1.0
C C24 2 0.3018 0.6795 0.8218 1.0
C C25 2 0.3549 0.5141 0.6190 1.0
C C26 2 0.3981 0.0850 0.2749 1.0
C C27 2 0.4087 0.8931 0.0896 1.0
C C28 2 0.4202 0.2890 0.0125 1.0
C C29 2 0.4233 0.7896 0.9932 1.0
C C30 2 0.4525 0.0889 0.8211 1.0
C C31 2 0.4636 0.6022 0.8145 1.0
C C32 2 0.4855 0.5009 0.7128 1.0
N N33 2 0.1677 0.1564 0.7354 1.0
N N34 2 0.2830 0.7714 0.9098 1.0
N N35 2 0.4004 0.3820 0.1027 1.0
N N36 2 0.4586 0.9936 0.7294 1.0
Cl Cl37 2 0.0652 0.1503 0.4548 1.0
Cl Cl38 2 0.4162 0.8225 0.4490 1.0
]
|
[0.277,0.357,0.2,0.369,0.384,0.423,0.533,0.479,0.31,0.375,0.474,0.464,0.437,0.383,0.325,0.368,0.3,0.451,0.235,0.395,1.0,0.409,0.399,0.399,0.389,0.374,0.322,0.309,0.308,0.26,0.258,0.255,0.252,0.252,0.232,0.228,0.226,0.219,0.205,0.203]
|
COD
|
2008043
|
C12H33Cl4CoN4O3
|
data_[Co4H120C48N16Cl16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [12.8520]
_cell_length_b [12.8520]
_cell_length_c [13.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [CoH30C12N4Cl4O3]
_chemical_formula_sum '[Co4 H120 C48 N16 Cl16 O12]'
_cell_volume [2153.3722]
_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 0.1536 0.1536 0.0000 1.0
H H1 8 0.0023 0.7000 0.9942 1.0
H H2 8 0.0024 0.9054 0.3416 1.0
H H3 8 0.0049 0.3896 0.7666 1.0
H H4 8 0.0251 0.3490 0.9517 1.0
H H5 8 0.0567 0.1071 0.7363 1.0
H H6 8 0.0699 0.3223 0.6878 1.0
H H7 8 0.0713 0.6162 0.6849 1.0
H H8 8 0.0725 0.7793 0.2092 1.0
H H9 8 0.0800 0.3080 0.4349 1.0
H H10 8 0.0818 0.7510 0.3266 1.0
H H11 8 0.0895 0.7756 0.7568 1.0
H H12 8 0.1270 0.3185 0.0822 1.0
H H13 8 0.1622 0.7906 0.8525 1.0
H H14 8 0.1665 0.1844 0.1811 1.0
H H15 8 0.1698 0.6912 0.5634 1.0
C C16 8 0.0334 0.7657 0.2714 1.0
C C17 8 0.0346 0.1432 0.7979 1.0
C C18 8 0.0399 0.3235 0.7561 1.0
C C19 8 0.0990 0.3553 0.9379 1.0
C C20 8 0.1237 0.3054 0.8384 1.0
C C21 8 0.1606 0.7695 0.7811 1.0
N N22 8 0.1274 0.1889 0.8538 1.0
N N23 8 0.1596 0.3043 0.0218 1.0
Cl Cl24 8 0.0169 0.8467 0.5421 1.0
Cl Cl25 8 0.1266 0.3416 0.2688 1.0
O O26 8 0.0525 0.2676 0.4792 1.0
O O27 4 0.0834 0.0834 0.5000 1.0
]
|
[0.304,0.468,0.308,0.395,0.171,0.265,0.318,0.418,0.171,0.514,0.475,0.275,0.217,0.574,0.566,0.453,0.525,0.327,0.52,0.475,1.0,0.29,0.244,0.225,0.175,0.141,0.139,0.126,0.121,0.119,0.097,0.094,0.086,0.081,0.08,0.078,0.078,0.077,0.077,0.077]
|
COD
|
2233175
|
C13H30BF4NO6
|
data_[B8H240C104N8O48F32.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.3750]
_cell_length_b [8.5404]
_cell_length_c [21.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BH30C13N(O3F2)2]
_chemical_formula_sum '[B8 H240 C104 N8 O48 F32.0]'
_cell_volume [3962.6459]
_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
[
B B0 8 0.0812 0.3879 0.9200 1.0
H H1 8 0.0126 0.1944 0.1183 1.0
H H2 8 0.0331 0.0736 0.7137 1.0
H H3 8 0.0336 0.3600 0.1049 1.0
H H4 8 0.0360 0.1944 0.0224 1.0
H H5 8 0.0477 0.2691 0.2405 1.0
H H6 8 0.0485 0.2307 0.6870 1.0
H H7 8 0.0666 0.0453 0.4926 1.0
H H8 8 0.0684 0.2676 0.5584 1.0
H H9 8 0.0702 0.4316 0.2261 1.0
H H10 8 0.0719 0.2030 0.7677 1.0
H H11 8 0.1045 0.2344 0.0749 1.0
H H12 8 0.1128 0.0447 0.6868 1.0
H H13 8 0.1138 0.2838 0.5249 1.0
H H14 8 0.1285 0.4427 0.6513 1.0
H H15 8 0.1294 0.3782 0.3424 1.0
H H16 8 0.1325 0.0083 0.7604 1.0
H H17 8 0.1361 0.0152 0.5451 1.0
H H18 8 0.1491 0.1573 0.7408 1.0
H H19 8 0.1715 0.0709 0.9185 1.0
H H20 8 0.1717 0.4661 0.6153 1.0
H H21 8 0.1722 0.3590 0.3058 1.0
H H22 8 0.1915 0.1987 0.4349 1.0
H H23 8 0.2014 0.3243 0.8867 1.0
H H24 8 0.2112 0.2145 0.1631 1.0
H H25 8 0.2285 0.4764 0.2302 1.0
H H26 8 0.2293 0.2183 0.0647 1.0
H H27 8 0.2321 0.0500 0.1487 1.0
H H28 8 0.2364 0.1843 0.4007 1.0
H H29 8 0.2418 0.0398 0.9668 1.0
H H30 8 0.2468 0.1367 0.2829 1.0
C C31 8 0.0470 0.2532 0.1191 1.0
C C32 8 0.0635 0.1539 0.7238 1.0
C C33 8 0.0676 0.1822 0.0705 1.0
C C34 8 0.0821 0.3234 0.2390 1.0
C C35 8 0.0978 0.0587 0.5407 1.0
C C36 8 0.1057 0.2263 0.5590 1.0
C C37 8 0.1367 0.3161 0.3089 1.0
C C38 8 0.1649 0.4033 0.6490 1.0
C C39 8 0.1995 0.1415 0.4007 1.0
C C40 8 0.2087 0.0275 0.9196 1.0
C C41 8 0.2181 0.4144 0.7182 1.0
C C42 8 0.2372 0.2713 0.8882 1.0
C C43 8 0.2453 0.1571 0.1626 1.0
N N44 8 0.1200 0.0842 0.7284 1.0
O O45 8 0.0799 0.0197 0.0867 1.0
O O46 8 0.0971 0.2516 0.1884 1.0
O O47 8 0.1484 0.1580 0.3321 1.0
O O48 8 0.1561 0.2452 0.6276 1.0
O O49 8 0.2047 0.3415 0.7701 1.0
O O50 8 0.2234 0.1079 0.8713 1.0
F F51 8 0.0293 0.3840 0.9217 0.481
F F52 8 0.0385 0.4178 0.9440 0.519
F F53 8 0.0550 0.4335 0.8505 0.519
F F54 8 0.0811 0.3598 0.8601 0.481
F F55 8 0.0814 0.2212 0.9154 0.519
F F56 8 0.1037 0.4578 0.4316 0.519
F F57 8 0.1255 0.2950 0.9670 0.481
F F58 8 0.1331 0.4339 0.9620 0.481
]
|
[0.724,0.688,0.79,0.353,0.486,0.928,0.436,0.507,0.312,0.207,0.704,0.245,0.163,0.382,0.626,0.776,0.612,0.529,0.593,0.306,1.0,0.893,0.728,0.596,0.583,0.429,0.408,0.383,0.337,0.328,0.301,0.301,0.245,0.236,0.23,0.224,0.217,0.212,0.203,0.201]
|
COD
|
2108500
|
C16H24Cl3N3O3
|
data_[H96C64N12Cl12O12]
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 [4.6490]
_cell_length_b [47.2130]
_cell_length_c [8.9051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C16N3(ClO)3]
_chemical_formula_sum '[H96 C64 N12 Cl12 O12]'
_cell_volume [1943.0954]
_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 0.1017 0.7109 0.2155 1.0
H H1 4 0.1090 0.6888 0.0793 1.0
H H2 4 0.1206 0.0771 0.6745 1.0
H H3 4 0.1280 0.5675 0.5650 1.0
H H4 4 0.1295 0.5987 0.7918 1.0
H H5 4 0.1460 0.0271 0.8870 1.0
H H6 4 0.1509 0.1509 0.1299 1.0
H H7 4 0.1542 0.5340 0.1013 1.0
H H8 4 0.1844 0.5409 0.2784 1.0
H H9 4 0.1910 0.0764 0.9700 1.0
H H10 4 0.2117 0.5688 0.8688 1.0
H H11 4 0.2141 0.1951 0.1072 1.0
H H12 4 0.2428 0.6891 0.5148 1.0
H H13 4 0.2570 0.6059 0.3360 1.0
H H14 4 0.3438 0.0200 0.1946 1.0
H H15 4 0.3697 0.1302 0.6519 1.0
H H16 4 0.3776 0.0128 0.3712 1.0
H H17 4 0.3867 0.6662 0.9614 1.0
H H18 4 0.4121 0.0713 0.2537 1.0
H H19 4 0.4564 0.0651 0.4315 1.0
H H20 4 0.4672 0.2182 0.1205 1.0
H H21 4 0.4728 0.6637 0.5156 1.0
H H22 4 0.4799 0.7374 0.1237 1.0
H H23 4 0.4937 0.7151 0.9888 1.0
C C24 4 0.0558 0.1259 0.3043 1.0
C C25 4 0.0718 0.5844 0.8621 1.0
C C26 4 0.1186 0.1196 0.4585 1.0
C C27 4 0.1949 0.1471 0.2346 1.0
C C28 4 0.2294 0.7016 0.1480 1.0
C C29 4 0.2300 0.5905 0.1392 1.0
C C30 4 0.2936 0.5388 0.1896 1.0
C C31 4 0.3258 0.1345 0.5476 1.0
C C32 4 0.3637 0.7241 0.0556 1.0
C C33 4 0.3801 0.0129 0.7499 1.0
C C34 4 0.4046 0.1628 0.3243 1.0
C C35 4 0.4267 0.1976 0.1183 1.0
C C36 4 0.4419 0.5669 0.1601 1.0
C C37 4 0.4511 0.6846 0.5170 1.0
C C38 4 0.4674 0.1557 0.4793 1.0
C C39 4 0.4849 0.0149 0.2816 1.0
N N40 4 0.0638 0.5970 0.0114 1.0
N N41 4 0.1608 0.6074 0.2502 1.0
N N42 4 0.4510 0.6850 0.2392 1.0
Cl Cl43 4 0.0841 0.7430 0.9446 1.0
Cl Cl44 4 0.3510 0.1991 0.8161 1.0
Cl Cl45 4 0.4970 0.1052 0.9381 1.0
O O46 4 0.0264 0.0594 0.9727 1.0
O O47 4 0.2073 0.0112 0.8606 1.0
O O48 4 0.4235 0.0345 0.6864 1.0
]
|
[0.764,0.712,0.528,0.701,0.435,0.213,0.641,0.234,0.231,0.347,0.433,0.768,0.441,0.421,0.475,0.641,0.899,0.77,0.484,0.842,1.0,0.803,0.791,0.784,0.599,0.563,0.555,0.508,0.485,0.476,0.475,0.447,0.433,0.407,0.392,0.388,0.373,0.36,0.357,0.339]
|
COD
|
2242074
|
C18H33PS
|
data_[P2H66C36S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6400]
_cell_length_b [10.8089]
_cell_length_c [12.8818]
_cell_angle_alpha [103.4300]
_cell_angle_beta [98.4670]
_cell_angle_gamma [91.9120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH33C18S]
_chemical_formula_sum '[P2 H66 C36 S2]'
_cell_volume [887.2616]
_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 0.4198 0.7038 0.3353 1.0
H H1 2 0.0114 0.6429 0.5675 1.0
H H2 2 0.0221 0.5608 0.2322 1.0
H H3 2 0.0238 0.0157 0.8371 1.0
H H4 2 0.0279 0.8828 0.5743 1.0
H H5 2 0.0484 0.3391 0.1778 1.0
H H6 2 0.0653 0.7795 0.1803 1.0
H H7 2 0.0731 0.8700 0.2988 1.0
H H8 2 0.0768 0.6154 0.9212 1.0
H H9 2 0.1128 0.7201 0.4060 1.0
H H10 2 0.1154 0.5825 0.1294 1.0
H H11 2 0.1190 0.8016 0.7290 1.0
H H12 2 0.1604 0.8857 0.0273 1.0
H H13 2 0.1754 0.2437 0.0193 1.0
H H14 2 0.1827 0.0484 0.2401 1.0
H H15 2 0.1830 0.5895 0.6435 1.0
H H16 2 0.2111 0.9733 0.6535 1.0
H H17 2 0.2137 0.3798 0.9936 1.0
H H18 2 0.2249 0.0355 0.0600 1.0
H H19 2 0.2504 0.5430 0.4624 1.0
H H20 2 0.2739 0.9280 0.4710 1.0
H H21 2 0.3326 0.4864 0.2988 1.0
H H22 2 0.3512 0.7958 0.7085 1.0
H H23 2 0.3716 0.5046 0.7820 1.0
H H24 2 0.3828 0.2012 0.8168 1.0
H H25 2 0.4090 0.7351 0.1073 1.0
H H26 2 0.4289 0.9102 0.3123 1.0
H H27 2 0.4311 0.2986 0.1729 1.0
H H28 2 0.4337 0.6328 0.5419 1.0
H H29 2 0.4497 0.8776 0.5468 1.0
H H30 2 0.4708 0.9967 0.8337 1.0
H H31 2 0.4736 0.6838 0.9304 1.0
H H32 2 0.4820 0.0873 0.9524 1.0
H H33 2 0.4973 0.5391 0.1196 1.0
C C34 2 0.0589 0.3901 0.1240 1.0
C C35 2 0.1204 0.5296 0.1829 1.0
C C36 2 0.1220 0.9717 0.1845 1.0
C C37 2 0.1381 0.8550 0.2330 1.0
C C38 2 0.1576 0.6531 0.5997 1.0
C C39 2 0.1740 0.8871 0.6058 1.0
C C40 2 0.2074 0.7873 0.6724 1.0
C C41 2 0.2143 0.3351 0.0525 1.0
C C42 2 0.2311 0.9563 0.0862 1.0
C C43 2 0.2587 0.7290 0.4415 1.0
C C44 2 0.2881 0.6293 0.5097 1.0
C C45 2 0.3033 0.8648 0.5150 1.0
C C46 2 0.3367 0.5437 0.2482 1.0
C C47 2 0.3639 0.8294 0.2619 1.0
C C48 2 0.4278 0.3496 0.1181 1.0
C C49 2 0.4543 0.9283 0.1139 1.0
C C50 2 0.4714 0.8119 0.1623 1.0
C C51 2 0.4909 0.4890 0.1744 1.0
S S52 2 0.2898 0.2830 0.6052 1.0
]
|
[0.215,0.359,0.201,0.221,0.217,0.48,0.482,0.375,0.325,0.365,0.19,0.267,0.249,0.462,0.236,0.325,0.449,0.773,0.407,0.439,1.0,0.945,0.898,0.765,0.755,0.747,0.657,0.618,0.59,0.58,0.558,0.537,0.507,0.496,0.485,0.479,0.439,0.419,0.407,0.406]
|
COD
|
2226852
|
C26H16F6N8O6PdS2
|
data_[H64Pd4C104S8N32O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.5500]
_cell_length_b [9.2993]
_cell_length_c [20.6880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16PdC26S2N8(OF)6]
_chemical_formula_sum '[H64 Pd4 C104 S8 N32 O24 F24]'
_cell_volume [3246.1058]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0230 0.5779 0.9118 1.0
H H1 4 0.0869 0.5332 0.1731 1.0
H H2 4 0.1096 0.0640 0.1105 1.0
H H3 4 0.1679 0.0793 0.9634 1.0
H H4 4 0.2007 0.5392 0.3804 1.0
H H5 4 0.2079 0.7450 0.1845 1.0
H H6 4 0.2179 0.1858 0.1938 1.0
H H7 4 0.2288 0.0448 0.4011 1.0
H H8 4 0.2377 0.6254 0.6028 1.0
Pd Pd9 4 0.2547 0.0276 0.7668 1.0
H H10 4 0.2610 0.1742 0.3197 1.0
H H11 4 0.2905 0.7318 0.8230 1.0
H H12 4 0.3509 0.0684 0.6847 1.0
H H13 4 0.3839 0.5519 0.1024 1.0
H H14 4 0.3966 0.5948 0.8988 1.0
H H15 4 0.4215 0.0843 0.8735 1.0
H H16 4 0.4690 0.0444 0.0510 1.0
C C17 4 0.0176 0.6496 0.7111 1.0
C C18 4 0.0258 0.1282 0.6098 1.0
C C19 4 0.0324 0.2301 0.0912 1.0
C C20 4 0.0355 0.6574 0.4606 1.0
C C21 4 0.0912 0.0632 0.6598 1.0
C C22 4 0.1042 0.1606 0.1227 1.0
C C23 4 0.1682 0.2331 0.1723 1.0
C C24 4 0.1719 0.1398 0.4892 1.0
C C25 4 0.1865 0.1317 0.9340 1.0
C C26 4 0.1945 0.2204 0.4396 1.0
C C27 4 0.2062 0.0623 0.8847 1.0
C C28 4 0.2225 0.1463 0.3974 1.0
C C29 4 0.2414 0.2242 0.3491 1.0
C C30 4 0.2442 0.7063 0.1675 1.0
C C31 4 0.2615 0.7164 0.6192 1.0
C C32 4 0.3145 0.7260 0.0948 1.0
C C33 4 0.3278 0.5227 0.1675 1.0
C C34 4 0.3344 0.6922 0.5450 1.0
C C35 4 0.3401 0.7230 0.3488 1.0
C C36 4 0.3479 0.5935 0.1189 1.0
C C37 4 0.4029 0.6949 0.8936 1.0
C C38 4 0.4169 0.5165 0.3782 1.0
C C39 4 0.4345 0.0998 0.2071 1.0
C C40 4 0.4576 0.1770 0.5243 1.0
C C41 4 0.4752 0.7391 0.4307 1.0
C C42 4 0.4820 0.5920 0.4233 1.0
S S43 4 0.1186 0.6644 0.7781 1.0
S S44 4 0.3987 0.1092 0.2760 1.0
N N45 4 0.0892 0.5978 0.5013 1.0
N N46 4 0.1540 0.0765 0.5271 1.0
N N47 4 0.1614 0.1304 0.6909 1.0
N N48 4 0.2329 0.1341 0.8425 1.0
N N49 4 0.2771 0.5774 0.1913 1.0
N N50 4 0.3470 0.5809 0.3407 1.0
N N51 4 0.3503 0.6268 0.5062 1.0
N N52 4 0.4046 0.1086 0.4902 1.0
O O53 4 0.1119 0.6364 0.8435 1.0
O O54 4 0.1394 0.6900 0.2697 1.0
O O55 4 0.1616 0.5589 0.7574 1.0
O O56 4 0.3355 0.0062 0.2542 1.0
O O57 4 0.3714 0.2450 0.7711 1.0
O O58 4 0.4674 0.0752 0.3390 1.0
F F59 4 0.0103 0.0195 0.7939 1.0
F F60 4 0.0144 0.6830 0.6472 1.0
F F61 4 0.0314 0.2372 0.7763 1.0
F F62 4 0.3763 0.1323 0.1440 1.0
F F63 4 0.4595 0.5294 0.7007 1.0
F F64 4 0.4938 0.1905 0.2191 1.0
]
|
[0.254,0.322,0.181,0.931,0.541,0.443,0.58,0.922,0.821,0.334,0.437,0.373,0.817,0.598,0.44,0.77,0.497,0.454,0.373,0.519,1.0,0.905,0.726,0.682,0.645,0.587,0.585,0.549,0.537,0.515,0.514,0.496,0.475,0.451,0.444,0.435,0.434,0.431,0.425,0.42]
|
COD
|
2242184
|
C30H44N2O4
|
data_[H88C60N4O8]
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 [30.6365]
_cell_length_b [5.0149]
_cell_length_c [8.9393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C15NO2]
_chemical_formula_sum '[H88 C60 N4 O8]'
_cell_volume [1370.1127]
_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 0.0151 0.0344 0.6460 1.0
H H1 4 0.0394 0.7445 0.1778 1.0
H H2 4 0.0469 0.0245 0.8948 1.0
H H3 4 0.0621 0.5182 0.0836 1.0
H H4 4 0.0683 0.2436 0.3012 1.0
H H5 4 0.1079 0.7473 0.8611 1.0
H H6 4 0.1152 0.0256 0.0765 1.0
H H7 4 0.1292 0.5249 0.2644 1.0
H H8 4 0.1367 0.2474 0.4797 1.0
H H9 4 0.1757 0.7421 0.0408 1.0
H H10 4 0.1840 0.0155 0.2570 1.0
H H11 4 0.1972 0.5307 0.4442 1.0
H H12 4 0.2049 0.2456 0.1607 1.0
H H13 4 0.2444 0.7349 0.2165 1.0
H H14 4 0.2554 0.5098 0.9355 1.0
H H15 4 0.2652 0.5359 0.6197 1.0
H H16 4 0.2722 0.2374 0.3417 1.0
H H17 4 0.3175 0.7388 0.3764 1.0
H H18 4 0.3336 0.5442 0.0977 1.0
H H19 4 0.3340 0.5180 0.7793 1.0
H H20 4 0.3358 0.2403 0.5174 1.0
H H21 4 0.4984 0.1198 0.8383 1.0
C C22 4 0.0436 0.5520 0.1668 1.0
C C23 4 0.0656 0.0606 0.8112 1.0
C C24 4 0.1108 0.5574 0.3492 1.0
C C25 4 0.1337 0.0574 0.9916 1.0
C C26 4 0.1788 0.5626 0.5292 1.0
C C27 4 0.2021 0.0500 0.1715 1.0
C C28 4 0.2473 0.5696 0.7059 1.0
C C29 4 0.2715 0.0403 0.3474 1.0
C C30 4 0.3182 0.5643 0.8686 1.0
C C31 4 0.3430 0.0490 0.5079 1.0
C C32 4 0.4148 0.1970 0.4219 1.0
C C33 4 0.4160 0.6734 0.0767 1.0
C C34 4 0.4614 0.1150 0.4519 1.0
C C35 4 0.4622 0.6062 0.0459 1.0
C C36 4 0.4991 0.2291 0.4026 1.0
N N37 4 0.3903 0.0202 0.5021 1.0
O O38 4 0.4003 0.1204 0.8459 1.0
O O39 4 0.4032 0.6435 0.6490 1.0
]
|
[0.623,0.229,0.846,0.207,0.131,0.221,0.237,0.42,0.416,0.151,0.237,0.207,0.853,0.711,0.249,0.614,0.347,0.249,0.064,0.639,1.0,0.655,0.506,0.39,0.375,0.325,0.288,0.205,0.194,0.176,0.176,0.172,0.169,0.164,0.15,0.149,0.147,0.141,0.139,0.127]
|
COD
|
2237940
|
C17H16O4
|
data_[H128C136O32]
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 [C2/c]
_cell_length_a [31.6697]
_cell_length_b [7.5883]
_cell_length_c [12.5915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C17O4]
_chemical_formula_sum '[H128 C136 O32]'
_cell_volume [2869.3728]
_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 0.0082 0.1577 0.4006 1.0
H H1 8 0.0177 0.3347 0.1509 1.0
H H2 8 0.0373 0.1474 0.2015 1.0
H H3 8 0.0591 0.4485 0.4668 1.0
H H4 8 0.0958 0.1870 0.6947 1.0
H H5 8 0.1033 0.2036 0.4662 1.0
H H6 8 0.1261 0.0829 0.1734 1.0
H H7 8 0.1293 0.1145 0.8109 1.0
H H8 8 0.1507 0.3071 0.0795 1.0
H H9 8 0.1566 0.2194 0.3735 1.0
H H10 8 0.1648 0.4750 0.2802 1.0
H H11 8 0.2105 0.2572 0.0124 1.0
H H12 8 0.2107 0.3979 0.6039 1.0
H H13 8 0.2408 0.3351 0.7258 1.0
H H14 8 0.2424 0.1961 0.3800 1.0
H H15 8 0.2467 0.0149 0.5434 1.0
C C16 8 0.0212 0.2110 0.1329 1.0
C C17 8 0.0260 0.2603 0.9516 1.0
C C18 8 0.0569 0.2384 0.8795 1.0
C C19 8 0.0804 0.4539 0.4282 1.0
C C20 8 0.0846 0.3912 0.8720 1.0
C C21 8 0.1067 0.3086 0.4286 1.0
C C22 8 0.1167 0.3812 0.8151 1.0
C C23 8 0.1231 0.2142 0.7575 1.0
C C24 8 0.1382 0.3183 0.3732 1.0
C C25 8 0.1431 0.4712 0.3175 1.0
C C26 8 0.1507 0.0628 0.1469 1.0
C C27 8 0.1652 0.1960 0.0908 1.0
C C28 8 0.1721 0.0996 0.6640 1.0
C C29 8 0.2008 0.1670 0.0515 1.0
C C30 8 0.2087 0.1311 0.6261 1.0
C C31 8 0.2222 0.0041 0.0700 1.0
C C32 8 0.2314 0.3073 0.6456 1.0
O O33 8 0.0112 0.3173 0.5828 1.0
O O34 8 0.0462 0.2010 0.0539 1.0
O O35 8 0.0564 0.0967 0.8349 1.0
O O36 8 0.1599 0.2398 0.7161 1.0
]
|
[0.165,0.263,0.919,0.854,0.715,0.498,0.299,0.196,0.837,0.448,0.772,0.328,0.327,0.327,0.903,0.532,0.81,0.903,0.74,0.854,1.0,0.997,0.958,0.572,0.521,0.488,0.473,0.47,0.383,0.349,0.324,0.307,0.242,0.218,0.214,0.208,0.203,0.202,0.201,0.2]
|
COD
|
2229669
|
C14H12ClN3S
|
data_[H48C56S4N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.0820]
_cell_length_b [6.5600]
_cell_length_c [17.3133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C14SN3Cl]
_chemical_formula_sum '[H48 C56 S4 N12 Cl4]'
_cell_volume [1411.1691]
_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 0.0187 0.5284 0.9159 1.0
H H1 4 0.0459 0.0661 0.8244 1.0
H H2 4 0.1243 0.7082 0.4235 1.0
H H3 4 0.1385 0.5833 0.7778 1.0
H H4 4 0.1589 0.1401 0.0380 1.0
H H5 4 0.1646 0.0395 0.6903 1.0
H H6 4 0.2206 0.0762 0.5027 1.0
H H7 4 0.3110 0.0590 0.3080 1.0
H H8 4 0.3653 0.6262 0.0177 1.0
H H9 4 0.4589 0.5773 0.6955 1.0
H H10 4 0.4797 0.7057 0.3395 1.0
H H11 4 0.4925 0.6700 0.5405 1.0
C C12 4 0.0034 0.5393 0.3223 1.0
C C13 4 0.0130 0.1397 0.6239 1.0
C C14 4 0.0500 0.7031 0.3807 1.0
C C15 4 0.1067 0.0305 0.2397 1.0
C C16 4 0.1222 0.1467 0.6870 1.0
C C17 4 0.1696 0.1882 0.2456 1.0
C C18 4 0.2317 0.1541 0.0628 1.0
C C19 4 0.2689 0.1764 0.5421 1.0
C C20 4 0.3033 0.0078 0.1201 1.0
C C21 4 0.3531 0.1899 0.8690 1.0
C C22 4 0.3776 0.1534 0.5794 1.0
C C23 4 0.4112 0.0245 0.1570 1.0
C C24 4 0.4153 0.5330 0.0611 1.0
C C25 4 0.4475 0.1938 0.1361 1.0
S S26 4 0.3209 0.5379 0.3904 1.0
N N27 4 0.2830 0.1713 0.3082 1.0
N N28 4 0.4574 0.2474 0.9166 1.0
N N29 4 0.4849 0.0707 0.3968 1.0
Cl Cl30 4 0.2580 0.7052 0.6489 1.0
]
|
[0.277,0.35,0.464,0.389,0.473,0.257,0.549,0.31,0.464,0.865,0.257,0.241,0.834,0.345,0.165,0.389,0.507,0.507,0.494,0.824,1.0,0.805,0.785,0.755,0.602,0.512,0.357,0.305,0.301,0.294,0.257,0.202,0.199,0.196,0.177,0.162,0.16,0.159,0.154,0.148]
|
COD
|
2216261
|
C22H22N4O6
|
data_[H88C88N16O24]
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 [21.6870]
_cell_length_b [8.3203]
_cell_length_c [13.8618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C11N2O3]
_chemical_formula_sum '[H88 C88 N16 O24]'
_cell_volume [2060.6577]
_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 0.0310 0.4348 0.3839 1.0
H H1 8 0.0532 0.2748 0.5554 1.0
H H2 8 0.0611 0.0808 0.2592 1.0
H H3 8 0.0732 0.1821 0.0966 1.0
H H4 8 0.0796 0.4390 0.7956 1.0
H H5 8 0.1305 0.2125 0.2074 1.0
H H6 8 0.1365 0.8473 0.2310 1.0
H H7 8 0.1736 0.0080 0.5411 1.0
H H8 8 0.1749 0.1488 0.9795 1.0
H H9 8 0.2072 0.4295 0.8830 1.0
H H10 8 0.2371 0.3298 0.1884 1.0
C C11 8 0.0724 0.0411 0.8901 1.0
C C12 8 0.0826 0.4373 0.4202 1.0
C C13 8 0.1043 0.2801 0.5883 1.0
C C14 8 0.1116 0.4877 0.8681 1.0
C C15 8 0.1308 0.3628 0.5299 1.0
C C16 8 0.1533 0.2087 0.6921 1.0
C C17 8 0.1565 0.0393 0.9659 1.0
C C18 8 0.1888 0.4816 0.9209 1.0
C C19 8 0.2091 0.3673 0.5847 1.0
C C20 8 0.2299 0.2201 0.7400 1.0
C C21 8 0.2373 0.4489 0.5271 1.0
N N22 8 0.0390 0.0311 0.2869 1.0
N N23 8 0.2418 0.2034 0.3092 1.0
O O24 8 0.0393 0.1099 0.9260 1.0
O O25 8 0.0829 0.2098 0.1629 1.0
O O26 8 0.1863 0.0491 0.4138 1.0
]
|
[0.412,0.461,0.49,0.221,0.379,0.812,0.878,0.935,0.594,0.84,0.608,0.349,0.13,0.188,0.363,0.256,0.262,0.727,0.942,0.324,1.0,0.223,0.2,0.159,0.145,0.104,0.094,0.093,0.084,0.075,0.069,0.065,0.065,0.061,0.057,0.057,0.053,0.052,0.049,0.049]
|
COD
|
2223000
|
C15H11NO3
|
data_[H44C60N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8505]
_cell_length_b [6.6903]
_cell_length_c [16.5419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C15NO3]
_chemical_formula_sum '[H44 C60 N4 O12]'
_cell_volume [1166.5370]
_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 0.0931 0.2240 0.5969 1.0
H H1 4 0.1227 0.7111 0.9376 1.0
H H2 4 0.1925 0.1054 0.2602 1.0
H H3 4 0.2272 0.7242 0.7073 1.0
H H4 4 0.2800 0.7333 0.0875 1.0
H H5 4 0.3394 0.1429 0.2032 1.0
H H6 4 0.3809 0.6058 0.9974 1.0
H H7 4 0.3879 0.6194 0.9032 1.0
H H8 4 0.4895 0.1017 0.7591 1.0
H H9 4 0.4909 0.6222 0.3676 1.0
H H10 4 0.4925 0.7297 0.9916 1.0
C C11 4 0.0250 0.1772 0.8165 1.0
C C12 4 0.0285 0.2377 0.5361 1.0
C C13 4 0.0362 0.7151 0.6240 1.0
C C14 4 0.0581 0.2320 0.9653 1.0
C C15 4 0.0993 0.7278 0.9850 1.0
C C16 4 0.1632 0.7312 0.6460 1.0
C C17 4 0.1833 0.2171 0.9654 1.0
C C18 4 0.1934 0.7420 0.0747 1.0
C C19 4 0.2504 0.1541 0.8441 1.0
C C20 4 0.2520 0.2121 0.2810 1.0
C C21 4 0.3374 0.5040 0.3757 1.0
C C22 4 0.3399 0.2325 0.2479 1.0
C C23 4 0.4028 0.6918 0.9587 1.0
C C24 4 0.4281 0.1148 0.7808 1.0
C C25 4 0.4286 0.5197 0.3448 1.0
N N26 4 0.1563 0.1764 0.8749 1.0
O O27 4 0.0236 0.6483 0.7645 1.0
O O28 4 0.2887 0.2396 0.0273 1.0
O O29 4 0.3257 0.6324 0.4353 1.0
]
|
[0.173,0.251,0.283,0.25,0.496,0.971,0.403,0.178,0.738,0.305,0.467,0.496,0.467,0.429,0.361,0.785,0.514,0.283,0.161,0.828,1.0,0.286,0.262,0.203,0.187,0.151,0.144,0.143,0.137,0.132,0.125,0.123,0.122,0.118,0.115,0.112,0.11,0.11,0.109,0.109]
|
COD
|
2228803
|
C19H17ClNO3P
|
data_[P2H34C38N2Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6178]
_cell_length_b [9.5901]
_cell_length_c [12.1543]
_cell_angle_alpha [107.6090]
_cell_angle_beta [93.8820]
_cell_angle_gamma [110.0360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH17C19NClO3]
_chemical_formula_sum '[P2 H34 C38 N2 Cl2 O6]'
_cell_volume [882.8639]
_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 0.4902 0.1570 0.6781 1.0
H H1 2 0.0181 0.3619 0.9915 1.0
H H2 2 0.0430 0.8787 0.1598 1.0
H H3 2 0.0957 0.6590 0.3118 1.0
H H4 2 0.1015 0.8170 0.6159 1.0
H H5 2 0.1035 0.2292 0.5423 1.0
H H6 2 0.1478 0.0921 0.7149 1.0
H H7 2 0.2110 0.5843 0.2361 1.0
H H8 2 0.2183 0.2348 0.1087 1.0
H H9 2 0.2333 0.0235 0.9569 1.0
H H10 2 0.2686 0.5755 0.0163 1.0
H H11 2 0.3174 0.2756 0.3035 1.0
H H12 2 0.3390 0.8400 0.4356 1.0
H H13 2 0.3467 0.8525 0.0009 1.0
H H14 2 0.3515 0.4557 0.6001 1.0
H H15 2 0.3942 0.6350 0.5011 1.0
H H16 2 0.4301 0.1047 0.3492 1.0
H H17 2 0.4608 0.5481 0.8920 1.0
C C18 2 0.0000 0.2742 0.4077 1.0
C C19 2 0.0291 0.3812 0.3489 1.0
C C20 2 0.0596 0.2077 0.8510 1.0
C C21 2 0.0954 0.3507 0.9406 1.0
C C22 2 0.1212 0.3021 0.5016 1.0
C C23 2 0.1726 0.1898 0.7768 1.0
C C24 2 0.1746 0.5182 0.3820 1.0
C C25 2 0.1980 0.6345 0.3172 1.0
C C26 2 0.2445 0.4772 0.9555 1.0
C C27 2 0.2644 0.1655 0.1265 1.0
C C28 2 0.2683 0.4365 0.5360 1.0
C C29 2 0.2731 0.0399 0.0364 1.0
C C30 2 0.2934 0.5430 0.4765 1.0
C C31 2 0.3219 0.3167 0.7947 1.0
C C32 2 0.3230 0.1893 0.2421 1.0
C C33 2 0.3401 0.9382 0.0623 1.0
C C34 2 0.3589 0.4613 0.8822 1.0
C C35 2 0.3901 0.0883 0.2697 1.0
C C36 2 0.3970 0.9632 0.1785 1.0
N N37 2 0.3437 0.7819 0.3743 1.0
Cl Cl38 2 0.1227 0.6581 0.7706 1.0
O O39 2 0.3588 0.0113 0.5950 1.0
O O40 2 0.4408 0.3069 0.7223 1.0
O O41 2 0.4608 0.8540 0.1964 1.0
]
|
[0.232,0.313,0.293,0.2,0.294,0.339,0.275,0.241,0.243,0.238,0.405,0.191,0.205,0.542,0.3,0.444,0.586,0.501,0.167,0.247,1.0,0.68,0.676,0.648,0.628,0.626,0.574,0.477,0.476,0.432,0.421,0.399,0.384,0.363,0.354,0.312,0.301,0.286,0.283,0.273]
|
COD
|
2108948
|
C15H12
|
data_[H48C60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6720]
_cell_length_b [14.1400]
_cell_length_c [8.1970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5]
_chemical_formula_sum '[H48 C60]'
_cell_volume [996.7842]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0064 0.5888 0.5548 0.336
H H1 4 0.0197 0.6639 0.3456 0.336
H H2 4 0.0345 0.0460 0.8986 0.664
H H3 4 0.1032 0.1889 0.3014 0.664
H H4 4 0.1164 0.7053 0.4052 0.664
H H5 4 0.1657 0.1141 0.3635 0.336
H H6 4 0.1724 0.0005 0.1404 0.336
H H7 4 0.1919 0.5378 0.6793 0.664
H H8 4 0.2215 0.1647 0.0563 0.336
H H9 4 0.2403 0.5976 0.7034 0.336
H H10 4 0.3053 0.0020 0.3278 0.664
H H11 4 0.3071 0.0859 0.9610 0.664
H H12 4 0.3087 0.7006 0.4255 0.336
H H13 4 0.3175 0.5037 0.7756 0.336
H H14 4 0.3216 0.6029 0.7706 0.664
H H15 4 0.3266 0.1919 0.4971 0.664
H H16 4 0.3545 0.1577 0.5783 0.336
H H17 4 0.3885 0.6915 0.4806 0.664
H H18 4 0.4108 0.5887 0.9919 0.336
H H19 4 0.4181 0.1955 0.8763 0.336
H H20 4 0.4408 0.1235 0.1995 0.664
H H21 4 0.4412 0.5729 0.0353 0.664
H H22 4 0.4554 0.1522 0.7669 0.664
H H23 4 0.4942 0.6645 0.2563 0.336
C C24 4 0.0195 0.1018 0.6490 0.664
C C25 4 0.0313 0.0811 0.7070 0.336
C C26 4 0.0421 0.1640 0.3762 0.664
C C27 4 0.0640 0.1030 0.8722 0.336
C C28 4 0.0680 0.6070 0.1280 0.336
C C29 4 0.0990 0.0761 0.4260 0.336
C C30 4 0.0991 0.0805 0.8082 0.664
C C31 4 0.1103 0.1447 0.5340 0.664
C C32 4 0.1122 0.6477 0.1745 0.664
C C33 4 0.1140 0.6490 0.2780 0.336
C C34 4 0.1150 0.5338 0.8670 0.336
C C35 4 0.1379 0.5846 0.9017 0.664
C C36 4 0.1430 0.1005 0.6028 0.336
C C37 4 0.1783 0.5863 0.0223 0.336
C C38 4 0.1853 0.6786 0.3302 0.664
C C39 4 0.2040 0.1450 0.9324 0.336
C C40 4 0.2066 0.6089 0.0596 0.664
C C41 4 0.2210 0.5340 0.7350 0.336
C C42 4 0.2495 0.5530 0.7841 0.664
C C43 4 0.2516 0.0989 0.8489 0.664
C C44 4 0.2690 0.6700 0.3250 0.336
C C45 4 0.2709 0.1612 0.5833 0.664
C C46 4 0.2820 0.1430 0.6640 0.336
C C47 4 0.3123 0.1660 0.8300 0.336
C C48 4 0.3319 0.6090 0.0710 0.336
C C49 4 0.3394 0.6706 0.3731 0.664
C C50 4 0.3397 0.1397 0.7343 0.664
C C51 4 0.3692 0.6027 0.1115 0.664
C C52 4 0.3773 0.6510 0.2230 0.336
C C53 4 0.4334 0.6314 0.2625 0.664
]
|
[0.428,0.305,0.463,0.406,0.584,0.291,0.525,0.53,0.281,0.184,0.275,0.321,0.96,0.394,0.209,0.655,0.364,0.332,0.466,0.377,1.0,0.959,0.796,0.699,0.668,0.57,0.564,0.485,0.479,0.478,0.468,0.39,0.368,0.315,0.303,0.294,0.288,0.274,0.269,0.262]
|
COD
|
2220444
|
C21H21Cl2NO2
|
data_[H42C42N2Cl4O4]
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 [9.1084]
_cell_length_b [10.8992]
_cell_length_c [10.9918]
_cell_angle_alpha [63.8790]
_cell_angle_beta [85.3430]
_cell_angle_gamma [79.0290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C21N(ClO)2]
_chemical_formula_sum '[H42 C42 N2 Cl4 O4]'
_cell_volume [961.8438]
_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 0.0010 0.0210 0.6192 1.0
H H1 2 0.0305 0.1640 0.5050 1.0
H H2 2 0.0895 0.7680 0.2101 1.0
H H3 2 0.0976 0.2204 0.9469 1.0
H H4 2 0.1059 0.3371 0.5691 1.0
H H5 2 0.1194 0.4282 0.9094 1.0
H H6 2 0.1334 0.7275 0.3597 1.0
H H7 2 0.1485 0.8748 0.2451 1.0
H H8 2 0.1654 0.0452 0.5765 1.0
H H9 2 0.2169 0.9993 0.0070 1.0
H H10 2 0.2206 0.1952 0.1396 1.0
H H11 2 0.2938 0.7864 0.5484 1.0
H H12 2 0.3129 0.4419 0.4690 1.0
H H13 2 0.3283 0.0437 0.8854 1.0
H H14 2 0.3552 0.6761 0.1097 1.0
H H15 2 0.3768 0.6959 0.8920 1.0
H H16 2 0.3796 0.0306 0.6872 1.0
H H17 2 0.3814 0.9833 0.3988 1.0
H H18 2 0.4148 0.2384 0.2329 1.0
H H19 2 0.4479 0.5742 0.6158 1.0
H H20 2 0.4525 0.2854 0.7932 1.0
C C21 2 0.0665 0.4941 0.8252 1.0
C C22 2 0.0667 0.0880 0.5892 1.0
C C23 2 0.0718 0.1416 0.6956 1.0
C C24 2 0.0903 0.8018 0.2773 1.0
C C25 2 0.1163 0.4486 0.7123 1.0
C C26 2 0.1282 0.0257 0.8318 1.0
C C27 2 0.1631 0.2604 0.6453 1.0
C C28 2 0.1887 0.2110 0.8955 1.0
C C29 2 0.2251 0.0614 0.9118 1.0
C C30 2 0.3049 0.2226 0.0883 1.0
C C31 2 0.3159 0.2387 0.9557 1.0
C C32 2 0.3205 0.2386 0.5908 1.0
C C33 2 0.3742 0.3555 0.4975 1.0
C C34 2 0.3905 0.7803 0.5146 1.0
C C35 2 0.4137 0.1113 0.6271 1.0
C C36 2 0.4221 0.2479 0.1444 1.0
C C37 2 0.4412 0.7007 0.0602 1.0
C C38 2 0.4428 0.8971 0.4250 1.0
C C39 2 0.4438 0.2760 0.8816 1.0
C C40 2 0.4536 0.7135 0.9297 1.0
C C41 2 0.4822 0.6540 0.5540 1.0
N N42 2 0.1610 0.3105 0.7515 1.0
Cl Cl43 2 0.0992 0.6618 0.7827 1.0
Cl Cl44 2 0.1272 0.5091 0.1535 1.0
O O45 2 0.0941 0.9118 0.8762 1.0
O O46 2 0.1059 0.5352 0.5951 1.0
]
|
[0.229,0.249,0.291,0.448,0.149,0.242,0.228,0.232,0.289,0.283,0.136,0.32,0.215,0.315,0.419,0.331,0.392,0.261,0.348,0.215,1.0,0.774,0.575,0.542,0.52,0.517,0.502,0.491,0.491,0.473,0.472,0.427,0.363,0.355,0.329,0.328,0.324,0.32,0.305,0.3]
|
COD
|
2217428
|
C25H26N2O2S
|
data_[H52C50S2N4O4]
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 [8.9846]
_cell_length_b [10.3564]
_cell_length_c [12.8124]
_cell_angle_alpha [80.1470]
_cell_angle_beta [71.0120]
_cell_angle_gamma [67.4970]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H26C25S(NO)2]
_chemical_formula_sum '[H52 C50 S2 N4 O4]'
_cell_volume [1039.9844]
_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 0.0110 0.1822 0.3511 1.0
H H1 2 0.0339 0.9594 0.8331 1.0
H H2 2 0.0370 0.8584 0.0216 1.0
H H3 2 0.0561 0.0156 0.6321 1.0
H H4 2 0.0565 0.5961 0.7335 1.0
H H5 2 0.0576 0.2486 0.9412 1.0
H H6 2 0.0694 0.6711 0.2093 1.0
H H7 2 0.0793 0.1503 0.6526 1.0
H H8 2 0.1051 0.4461 0.0924 1.0
H H9 2 0.1347 0.4451 0.4066 1.0
H H10 2 0.1503 0.0022 0.4386 1.0
H H11 2 0.1990 0.6360 0.0920 1.0
H H12 2 0.2113 0.9223 0.7462 1.0
H H13 2 0.2234 0.1369 0.7828 1.0
H H14 2 0.2326 0.0237 0.8807 1.0
H H15 2 0.2518 0.5250 0.8807 1.0
H H16 2 0.3256 0.7325 0.5773 1.0
H H17 2 0.3335 0.7143 0.8596 1.0
H H18 2 0.3406 0.2681 0.0060 1.0
H H19 2 0.3675 0.9961 0.4887 1.0
H H20 2 0.3807 0.8916 0.2386 1.0
H H21 2 0.4063 0.6146 0.4918 1.0
H H22 2 0.4070 0.0459 0.0876 1.0
H H23 2 0.4118 0.2855 0.2648 1.0
H H24 2 0.4259 0.3248 0.7859 1.0
H H25 2 0.4568 0.9989 0.3607 1.0
C C26 2 0.0142 0.1918 0.9148 1.0
C C27 2 0.0288 0.0803 0.6877 1.0
C C28 2 0.0365 0.3313 0.2302 1.0
C C29 2 0.0765 0.1980 0.2806 1.0
C C30 2 0.1110 0.9993 0.7788 1.0
C C31 2 0.1116 0.6386 0.4198 1.0
C C32 2 0.1212 0.7116 0.1396 1.0
C C33 2 0.1336 0.3570 0.1268 1.0
C C34 2 0.1593 0.0868 0.8381 1.0
C C35 2 0.1643 0.8456 0.2752 1.0
C C36 2 0.2132 0.0876 0.2273 1.0
C C37 2 0.2143 0.7947 0.1592 1.0
C C38 2 0.2327 0.7198 0.3578 1.0
C C39 2 0.2543 0.9308 0.3999 1.0
C C40 2 0.2629 0.9397 0.2783 1.0
C C41 2 0.2726 0.2504 0.0749 1.0
C C42 2 0.3124 0.1172 0.1240 1.0
C C43 2 0.3423 0.4830 0.3105 1.0
C C44 2 0.3560 0.5217 0.8326 1.0
C C45 2 0.3716 0.7143 0.4993 1.0
C C46 2 0.3852 0.6016 0.2955 1.0
C C47 2 0.4042 0.6361 0.8190 1.0
C C48 2 0.4043 0.9465 0.4219 1.0
C C49 2 0.4440 0.3632 0.2541 1.0
C C50 2 0.4596 0.4016 0.7761 1.0
S S51 2 0.4493 0.2267 0.5628 1.0
N N52 2 0.1822 0.5069 0.3853 1.0
N N53 2 0.2471 0.7913 0.4415 1.0
O O54 2 0.0215 0.3153 0.5096 1.0
O O55 2 0.3167 0.8274 0.0831 1.0
]
|
[0.228,0.166,0.278,0.227,0.351,0.335,0.27,0.248,0.261,0.378,0.127,0.13,0.236,0.35,0.43,0.459,0.239,0.271,0.444,0.453,1.0,0.981,0.921,0.811,0.788,0.55,0.449,0.42,0.419,0.39,0.383,0.369,0.326,0.32,0.3,0.293,0.288,0.287,0.274,0.271]
|
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