Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 0
22
| CIF
stringlengths 765
2.95k
| Condition Vector
stringlengths 195
248
|
|---|---|---|---|---|
COD
|
2015155
|
C14H20O12
|
data_[H40C28O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.0644]
_cell_length_b [10.4661]
_cell_length_c [9.7703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H10C7O6]
_chemical_formula_sum '[H40 C28 O24]'
_cell_volume [902.6624]
_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 0.0598 0.1194 0.4735 1.0
H H1 2 0.0722 0.1990 0.9639 1.0
H H2 2 0.1109 0.4216 0.3707 1.0
H H3 2 0.1361 0.4869 0.2297 1.0
H H4 2 0.1427 0.0947 0.6342 1.0
H H5 2 0.1522 0.9143 0.3542 1.0
H H6 2 0.1786 0.3398 0.2608 1.0
H H7 2 0.1952 0.4969 0.9679 1.0
H H8 2 0.2053 0.5740 0.8288 1.0
H H9 2 0.2167 0.1894 0.5399 1.0
H H10 2 0.2186 0.8988 0.8159 1.0
H H11 2 0.2320 0.0640 0.1090 1.0
H H12 2 0.2785 0.7068 0.2185 1.0
H H13 2 0.3040 0.1880 0.1150 1.0
H H14 2 0.3343 0.5915 0.9696 1.0
H H15 2 0.3564 0.9978 0.8352 1.0
H H16 2 0.3751 0.8685 0.9249 1.0
H H17 2 0.3900 0.7425 0.4895 1.0
H H18 2 0.4428 0.0055 0.4266 1.0
H H19 2 0.4801 0.2867 0.7278 1.0
C C20 2 0.0369 0.2674 0.6024 1.0
C C21 2 0.0875 0.7992 0.0981 1.0
C C22 2 0.1212 0.1584 0.5588 1.0
C C23 2 0.1761 0.4243 0.3033 1.0
C C24 2 0.2024 0.8288 0.3594 1.0
C C25 2 0.2322 0.7938 0.2148 1.0
C C26 2 0.2641 0.5306 0.9125 1.0
C C27 2 0.3291 0.9071 0.8339 1.0
C C28 2 0.3323 0.4618 0.3774 1.0
C C29 2 0.3507 0.8314 0.4694 1.0
C C30 2 0.3517 0.4233 0.8689 1.0
C C31 2 0.3853 0.8407 0.7209 1.0
C C32 2 0.4681 0.9128 0.4226 1.0
C C33 2 0.4789 0.8752 0.2743 1.0
O O34 2 0.0081 0.6944 0.0989 1.0
O O35 2 0.0559 0.8886 0.0190 1.0
O O36 2 0.0875 0.3712 0.6386 1.0
O O37 2 0.1085 0.7343 0.4021 1.0
O O38 2 0.2210 0.1501 0.1084 1.0
O O39 2 0.3113 0.8849 0.5929 1.0
O O40 2 0.3340 0.8869 0.1820 1.0
O O41 2 0.3598 0.3156 0.9117 1.0
O O42 2 0.3830 0.3869 0.4917 1.0
O O43 2 0.4084 0.5462 0.3442 1.0
O O44 2 0.4280 0.4652 0.7717 1.0
O O45 2 0.4829 0.7611 0.7355 1.0
]
|
[0.257,0.356,0.219,0.321,0.294,0.392,0.215,0.302,0.445,0.439,0.423,0.386,0.364,0.445,0.293,0.355,0.388,0.464,0.5,0.243,1.0,0.903,0.832,0.784,0.738,0.656,0.622,0.605,0.6,0.575,0.574,0.572,0.536,0.51,0.503,0.483,0.447,0.439,0.436,0.435]
|
COD
|
2211014
|
C20H22N2O4Zn
|
data_[Zn4H88C80N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3660]
_cell_length_b [14.9140]
_cell_length_c [15.5340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH22C20(NO2)2]
_chemical_formula_sum '[Zn4 H88 C80 N8 O16]'
_cell_volume [1956.8546]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2720 0.7443 0.1492 1.0
H H1 4 0.0039 0.0085 0.8823 1.0
H H2 4 0.0173 0.7355 0.2244 1.0
H H3 4 0.0259 0.0473 0.3463 1.0
H H4 4 0.0470 0.0415 0.6525 1.0
H H5 4 0.1056 0.2171 0.5532 1.0
H H6 4 0.1364 0.5118 0.2684 1.0
H H7 4 0.1373 0.0580 0.1723 1.0
H H8 4 0.1448 0.5124 0.7508 1.0
H H9 4 0.1698 0.1864 0.9515 1.0
H H10 4 0.2063 0.7326 0.4219 1.0
H H11 4 0.2138 0.0370 0.6187 1.0
H H12 4 0.2652 0.0254 0.1103 1.0
H H13 4 0.3065 0.2176 0.7499 1.0
H H14 4 0.3428 0.6997 0.8729 1.0
H H15 4 0.3515 0.5179 0.9988 1.0
H H16 4 0.3558 0.0619 0.5666 1.0
H H17 4 0.3591 0.5311 0.4879 1.0
H H18 4 0.3685 0.1876 0.1483 1.0
H H19 4 0.4698 0.2020 0.4287 1.0
H H20 4 0.4733 0.0201 0.1063 1.0
H H21 4 0.4758 0.0724 0.9079 1.0
H H22 4 0.4956 0.0000 0.3718 1.0
C C23 4 0.0114 0.2442 0.2325 1.0
C C24 4 0.0708 0.5172 0.1861 1.0
C C25 4 0.0811 0.2278 0.5987 1.0
C C26 4 0.1020 0.7434 0.3867 1.0
C C27 4 0.1090 0.5018 0.6755 1.0
C C28 4 0.1574 0.5708 0.1603 1.0
C C29 4 0.1695 0.2418 0.7880 1.0
C C30 4 0.1863 0.5689 0.6529 1.0
C C31 4 0.2029 0.2274 0.7172 1.0
C C32 4 0.2314 0.5245 0.1293 1.0
C C33 4 0.2686 0.2093 0.9851 1.0
C C34 4 0.2710 0.5360 0.6230 1.0
C C35 4 0.2950 0.2420 0.9151 1.0
C C36 4 0.3288 0.5597 0.1124 1.0
C C37 4 0.3628 0.5857 0.6104 1.0
C C38 4 0.3884 0.2109 0.1035 1.0
C C39 4 0.3908 0.0017 0.5729 1.0
C C40 4 0.4366 0.5379 0.5705 1.0
C C41 4 0.4420 0.7236 0.9092 1.0
C C42 4 0.4455 0.2241 0.4712 1.0
N N43 4 0.0711 0.7427 0.9554 1.0
N N44 4 0.4677 0.7443 0.3424 1.0
O O45 4 0.1569 0.6542 0.1700 1.0
O O46 4 0.1674 0.6499 0.6633 1.0
O O47 4 0.3721 0.6405 0.1281 1.0
O O48 4 0.3903 0.6680 0.6288 1.0
]
|
[0.158,0.344,0.229,0.265,0.17,0.327,0.158,0.551,0.294,0.475,0.279,0.592,0.127,0.69,0.559,0.157,0.958,0.565,0.692,0.569,1.0,0.962,0.573,0.565,0.496,0.482,0.405,0.389,0.385,0.383,0.323,0.268,0.242,0.236,0.233,0.232,0.229,0.226,0.222,0.212]
|
COD
|
2233261
|
C14H14BrNO5
|
data_[H28C28Br2N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.6237]
_cell_length_b [6.6547]
_cell_length_c [12.0503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C14BrNO5]
_chemical_formula_sum '[H28 C28 Br2 N2 O10]'
_cell_volume [742.5997]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1046 0.3277 0.7042 1.0
H H1 2 0.1214 0.3842 0.3248 1.0
H H2 2 0.1632 0.4035 0.2083 1.0
H H3 2 0.1714 0.5919 0.2879 1.0
H H4 2 0.1721 0.7721 0.9367 1.0
H H5 2 0.2479 0.4934 0.6087 1.0
H H6 2 0.2920 0.0846 0.2335 1.0
H H7 2 0.3015 0.0636 0.0513 1.0
H H8 2 0.3124 0.9373 0.8393 1.0
H H9 2 0.3336 0.1162 0.6749 1.0
H H10 2 0.3954 0.7478 0.5833 1.0
H H11 2 0.4221 0.1062 0.5829 1.0
H H12 2 0.4544 0.0124 0.2654 1.0
H H13 2 0.4716 0.0655 0.0875 1.0
C C14 2 0.1266 0.5352 0.8298 1.0
C C15 2 0.1475 0.4496 0.7317 1.0
C C16 2 0.1848 0.4490 0.2867 1.0
C C17 2 0.1879 0.7160 0.8705 1.0
C C18 2 0.2338 0.5493 0.6755 1.0
C C19 2 0.2725 0.8132 0.8127 1.0
C C20 2 0.2998 0.7295 0.7150 1.0
C C21 2 0.3381 0.3984 0.3479 1.0
C C22 2 0.3494 0.0384 0.6113 1.0
C C23 2 0.3864 0.1296 0.0997 1.0
C C24 2 0.3875 0.1151 0.2260 1.0
C C25 2 0.4009 0.8284 0.6525 1.0
C C26 2 0.4140 0.4572 0.1664 1.0
C C27 2 0.4376 0.3272 0.2749 1.0
Br Br28 2 0.0139 0.3957 0.9122 1.0
N N29 2 0.2123 0.0229 0.5175 1.0
O O30 2 0.1045 0.0968 0.5321 1.0
O O31 2 0.2157 0.9380 0.4296 1.0
O O32 2 0.3824 0.4028 0.4519 1.0
O O33 2 0.3849 0.3445 0.0715 1.0
O O34 2 0.4224 0.6368 0.1637 1.0
]
|
[0.31,0.213,0.188,0.29,0.339,0.346,0.375,0.344,0.46,0.213,0.269,0.213,0.229,0.696,0.67,0.508,0.487,0.255,0.291,0.429,1.0,0.565,0.542,0.478,0.475,0.447,0.436,0.388,0.385,0.365,0.36,0.34,0.323,0.31,0.309,0.28,0.278,0.267,0.263,0.247]
|
COD
|
2224336
|
C10H10O4
|
data_[H40C40O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7440]
_cell_length_b [5.4290]
_cell_length_c [24.9330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5O2]
_chemical_formula_sum '[H40 C40 O16]'
_cell_volume [911.3809]
_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 0.0385 0.1312 0.2177 1.0
H H1 4 0.0866 0.1691 0.0246 1.0
H H2 4 0.1077 0.5241 0.1295 1.0
H H3 4 0.1882 0.1006 0.4158 1.0
H H4 4 0.2529 0.7155 0.3304 1.0
H H5 4 0.3163 0.0662 0.7093 1.0
H H6 4 0.3853 0.5066 0.0648 1.0
H H7 4 0.4268 0.5681 0.1640 1.0
H H8 4 0.4839 0.6407 0.4056 1.0
H H9 4 0.4883 0.0816 0.2762 1.0
C C10 4 0.0063 0.5256 0.3098 1.0
C C11 4 0.0345 0.6624 0.1380 1.0
C C12 4 0.1051 0.6811 0.6784 1.0
C C13 4 0.1417 0.2101 0.3893 1.0
C C14 4 0.1819 0.5746 0.3383 1.0
C C15 4 0.2496 0.5854 0.5338 1.0
C C16 4 0.2557 0.0815 0.8788 1.0
C C17 4 0.3926 0.5765 0.2008 1.0
C C18 4 0.4361 0.6664 0.5619 1.0
C C19 4 0.4431 0.0223 0.9082 1.0
O O20 4 0.1499 0.7348 0.5072 1.0
O O21 4 0.2007 0.1459 0.0401 1.0
O O22 4 0.2792 0.7087 0.7087 1.0
O O23 4 0.4790 0.5927 0.0532 1.0
]
|
[0.3,0.313,0.17,0.341,0.566,0.368,0.288,0.492,0.153,0.399,0.521,0.56,0.612,0.989,0.471,0.646,0.319,0.566,0.233,0.401,1.0,0.276,0.197,0.197,0.195,0.159,0.099,0.079,0.079,0.07,0.07,0.067,0.06,0.058,0.058,0.053,0.053,0.052,0.051,0.047]
|
COD
|
2205061
|
C8H12N2O2
|
data_[H96C64N16O16]
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 [14.4730]
_cell_length_b [6.9940]
_cell_length_c [17.2000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C4NO]
_chemical_formula_sum '[H96 C64 N16 O16]'
_cell_volume [1693.8679]
_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 0.0068 0.0470 0.1043 1.0
H H1 8 0.0255 0.1470 0.8555 1.0
H H2 8 0.0284 0.3090 0.4739 1.0
H H3 8 0.0723 0.3780 0.2094 1.0
H H4 8 0.0840 0.0610 0.9421 1.0
H H5 8 0.0966 0.4310 0.7588 1.0
H H6 8 0.0987 0.4350 0.5288 1.0
H H7 8 0.1204 0.2130 0.5214 1.0
H H8 8 0.1562 0.4910 0.6965 1.0
H H9 8 0.1894 0.0100 0.1847 1.0
H H10 8 0.1901 0.3930 0.9810 1.0
H H11 8 0.2235 0.2550 0.2758 1.0
C C12 8 0.0475 0.0303 0.8874 1.0
C C13 8 0.0958 0.3223 0.4934 1.0
C C14 8 0.1059 0.0749 0.3397 1.0
C C15 8 0.1240 0.4592 0.2352 1.0
C C16 8 0.1449 0.3676 0.4276 1.0
C C17 8 0.1467 0.2650 0.3613 1.0
C C18 8 0.1945 0.3543 0.3004 1.0
C C19 8 0.2361 0.0910 0.0979 1.0
N N20 8 0.1937 0.4610 0.9403 1.0
N N21 8 0.2293 0.0189 0.6592 1.0
O O22 8 0.1189 0.0028 0.7791 1.0
O O23 8 0.1819 0.2251 0.0727 1.0
]
|
[0.597,0.577,0.316,0.945,0.381,0.326,0.3,0.35,0.655,0.677,0.281,0.447,0.33,0.696,0.622,0.38,0.847,0.508,0.888,0.806,1.0,0.822,0.729,0.59,0.563,0.541,0.532,0.427,0.382,0.375,0.375,0.338,0.321,0.253,0.235,0.227,0.226,0.225,0.221,0.196]
|
COD
|
2242390
|
C19H19N5O2
|
data_[H152C152N40O16]
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 [I-4]
_cell_length_a [17.1509]
_cell_length_b [17.1509]
_cell_length_c [11.9033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [H19C19N5O2]
_chemical_formula_sum '[H152 C152 N40 O16]'
_cell_volume [3501.3958]
_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 0.0064 0.0970 0.3725 1.0
H H1 8 0.0140 0.2837 0.5019 1.0
H H2 8 0.0182 0.5631 0.9388 1.0
H H3 8 0.0253 0.5778 0.1883 1.0
H H4 8 0.0329 0.7336 0.3249 1.0
H H5 8 0.0478 0.9357 0.7903 1.0
H H6 8 0.0513 0.9175 0.5961 1.0
H H7 8 0.0521 0.4015 0.3813 1.0
H H8 8 0.0559 0.4037 0.0003 1.0
H H9 8 0.0577 0.3536 0.8192 1.0
H H10 8 0.0604 0.6730 0.7412 1.0
H H11 8 0.0735 0.8743 0.9564 1.0
H H12 8 0.0831 0.1427 0.4007 1.0
H H13 8 0.0937 0.8587 0.7619 1.0
H H14 8 0.0960 0.2130 0.7776 1.0
H H15 8 0.0994 0.8578 0.1446 1.0
H H16 8 0.1036 0.6245 0.1988 1.0
H H17 8 0.1646 0.7614 0.2999 1.0
H H18 8 0.1918 0.7469 0.6310 1.0
C C19 8 0.0062 0.3898 0.9669 1.0
C C20 8 0.0188 0.3326 0.8714 1.0
C C21 8 0.0369 0.2402 0.0322 1.0
C C22 8 0.0390 0.7259 0.4925 1.0
C C23 8 0.0455 0.6482 0.0536 1.0
C C24 8 0.0483 0.2567 0.9207 1.0
C C25 8 0.0622 0.0965 0.3665 1.0
C C26 8 0.0662 0.7372 0.3863 1.0
C C27 8 0.0674 0.1719 0.0813 1.0
C C28 8 0.0705 0.5959 0.1485 1.0
C C29 8 0.0850 0.0943 0.2453 1.0
C C30 8 0.0883 0.2029 0.8536 1.0
C C31 8 0.1062 0.1195 0.0133 1.0
C C32 8 0.1162 0.1352 0.9004 1.0
C C33 8 0.1180 0.6898 0.8807 1.0
C C34 8 0.1444 0.7541 0.3716 1.0
C C35 8 0.1594 0.7450 0.5683 1.0
C C36 8 0.1919 0.7600 0.4641 1.0
C C37 8 0.2166 0.2745 0.5462 1.0
N N38 8 0.0562 0.6763 0.8130 1.0
N N39 8 0.0838 0.7277 0.5838 1.0
N N40 8 0.1128 0.6785 0.9920 1.0
N N41 8 0.1840 0.6956 0.0418 1.0
N N42 8 0.1889 0.7140 0.8519 1.0
O O43 8 0.0041 0.7120 0.1056 1.0
O O44 8 0.0536 0.1625 0.1933 1.0
]
|
[0.454,0.399,0.464,0.162,0.404,0.255,0.307,0.281,0.257,0.3,0.651,0.726,0.353,0.566,0.75,0.907,0.201,0.617,0.362,0.255,1.0,0.936,0.906,0.849,0.382,0.381,0.335,0.294,0.286,0.26,0.232,0.229,0.222,0.219,0.214,0.212,0.194,0.186,0.183,0.177]
|
COD
|
2229464
|
C9H10N4O6
|
data_[H40C36N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4084]
_cell_length_b [6.5941]
_cell_length_c [26.7050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9(N2O3)2]
_chemical_formula_sum '[H40 C36 N16 O24]'
_cell_volume [1127.9933]
_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 0.0030 0.6150 0.3176 1.0
H H1 4 0.0100 0.0850 0.8504 1.0
H H2 4 0.0340 0.7180 0.0206 1.0
H H3 4 0.0530 0.1520 0.0693 1.0
H H4 4 0.1340 0.6390 0.7267 1.0
H H5 4 0.1930 0.0980 0.7247 1.0
H H6 4 0.2080 0.1090 0.4017 1.0
H H7 4 0.2140 0.0170 0.8193 1.0
H H8 4 0.2840 0.6140 0.8365 1.0
H H9 4 0.2920 0.1160 0.3134 1.0
C C10 4 0.0591 0.0216 0.8186 1.0
C C11 4 0.0962 0.2407 0.4948 1.0
C C12 4 0.1432 0.1888 0.0437 1.0
C C13 4 0.2649 0.5089 0.1558 1.0
C C14 4 0.2822 0.2104 0.4723 1.0
C C15 4 0.3262 0.1396 0.4225 1.0
C C16 4 0.3538 0.1807 0.0470 1.0
C C17 4 0.3751 0.5024 0.8246 1.0
C C18 4 0.4989 0.0753 0.7189 1.0
N N19 4 0.2947 0.0642 0.7046 1.0
N N20 4 0.4611 0.5501 0.1389 1.0
N N21 4 0.4841 0.6188 0.0910 1.0
N N22 4 0.4910 0.1280 0.0876 1.0
O O23 4 0.0003 0.1389 0.7754 1.0
O O24 4 0.0987 0.5278 0.1335 1.0
O O25 4 0.3192 0.6398 0.4183 1.0
O O26 4 0.4103 0.0757 0.1270 1.0
O O27 4 0.4315 0.6331 0.7405 1.0
O O28 4 0.4459 0.2413 0.0044 1.0
]
|
[0.321,0.309,0.336,0.664,0.281,0.473,0.309,0.225,0.962,0.426,0.358,0.355,0.433,0.274,0.216,0.439,0.619,0.389,0.186,0.214,1.0,0.434,0.387,0.29,0.252,0.199,0.198,0.166,0.162,0.157,0.149,0.146,0.141,0.136,0.131,0.131,0.123,0.113,0.108,0.107]
|
COD
|
2226405
|
C13H14ClNO2
|
data_[H28C26N2Cl2O4]
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 [8.4748]
_cell_length_b [9.0928]
_cell_length_c [9.4952]
_cell_angle_alpha [112.0710]
_cell_angle_beta [110.3450]
_cell_angle_gamma [99.9130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C13NClO2]
_chemical_formula_sum '[H28 C26 N2 Cl2 O4]'
_cell_volume [595.9246]
_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 0.0414 0.7383 0.0370 0.6
H H1 2 0.0548 0.2369 0.5754 1.0
H H2 2 0.0678 0.4576 0.0975 0.6
H H3 2 0.0679 0.7687 0.3298 1.0
H H4 2 0.0826 0.6503 0.8794 0.6
H H5 2 0.1025 0.1787 0.1740 1.0
H H6 2 0.1365 0.3568 0.7761 1.0
H H7 2 0.1470 0.4173 0.4347 0.4
H H8 2 0.1812 0.8323 0.7783 1.0
H H9 2 0.2594 0.0427 0.2300 1.0
H H10 2 0.3008 0.5379 0.4258 0.4
H H11 2 0.3198 0.1916 0.5585 1.0
H H12 2 0.3329 0.3851 0.4631 0.4
H H13 2 0.3427 0.7235 0.1824 1.0
H H14 2 0.3681 0.6792 0.8339 1.0
H H15 2 0.4044 0.3354 0.7537 1.0
H H16 2 0.4166 0.8474 0.3827 1.0
C C17 2 0.0115 0.3460 0.0833 0.6
C C18 2 0.0538 0.2455 0.6811 1.0
C C19 2 0.1117 0.1095 0.7140 1.0
C C20 2 0.1597 0.2956 0.1952 1.0
C C21 2 0.2440 0.4216 0.4003 0.4
C C22 2 0.2945 0.8584 0.7781 1.0
C C23 2 0.3175 0.3004 0.1525 1.0
C C24 2 0.3545 0.9891 0.7456 1.0
C C25 2 0.3712 0.0667 0.2265 1.0
C C26 2 0.3810 0.2154 0.6786 1.0
C C27 2 0.4059 0.7678 0.8100 1.0
C C28 2 0.4281 0.1977 0.1918 1.0
C C29 2 0.4441 0.8212 0.2847 1.0
C C30 2 0.4790 0.9730 0.2553 1.0
N N31 2 0.2702 0.1013 0.7129 1.0
Cl Cl32 2 0.2419 0.4356 0.4097 0.6
Cl Cl33 2 0.0086 0.3588 0.0840 0.4
O O34 2 0.0221 0.0124 0.7413 1.0
O O35 2 0.3537 0.3909 0.0927 1.0
]
|
[0.331,0.251,0.38,0.59,0.467,0.211,0.341,0.22,0.175,0.354,0.562,0.491,0.402,0.225,0.502,0.302,0.339,0.192,0.674,0.818,1.0,0.518,0.298,0.292,0.273,0.248,0.246,0.228,0.185,0.156,0.151,0.144,0.131,0.124,0.113,0.103,0.088,0.087,0.086,0.085]
|
COD
|
2242297
|
C6H12ClN
|
data_[H48C24N4Cl4]
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 [Cmc2_1]
_cell_length_a [9.1532]
_cell_length_b [8.7029]
_cell_length_c [8.7336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H12C6NCl]
_chemical_formula_sum '[H48 C24 N4 Cl4]'
_cell_volume [695.7132]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1231 0.4137 0.9176 1.0
H H1 8 0.1231 0.4790 0.0864 1.0
H H2 8 0.1233 0.1345 0.2956 1.0
H H3 8 0.1233 0.3157 0.3078 1.0
H H4 8 0.2205 0.2040 0.0547 1.0
H H5 4 0.0000 0.0510 0.0480 1.0
H H6 4 0.0000 0.1530 0.9140 1.0
C C7 8 0.0848 0.3992 0.0202 1.0
C C8 8 0.0850 0.2285 0.2514 1.0
C C9 8 0.1223 0.2401 0.0813 1.0
N N10 4 0.0000 0.1461 0.0134 1.0
Cl Cl11 4 0.0000 0.1827 0.6579 1.0
]
|
[0.314,0.314,0.226,0.413,0.413,0.513,0.63,0.39,0.39,0.63,0.876,0.876,0.526,0.526,0.866,0.39,0.39,0.75,0.75,0.713,1.0,0.819,0.636,0.409,0.404,0.378,0.283,0.28,0.28,0.28,0.243,0.241,0.241,0.235,0.224,0.184,0.183,0.175,0.174,0.153]
|
COD
|
2211815
|
C19H21NO3
|
data_[H84C76N4O12]
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 [5.7403]
_cell_length_b [9.0806]
_cell_length_c [30.8360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C19NO3]
_chemical_formula_sum '[H84 C76 N4 O12]'
_cell_volume [1605.1643]
_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 0.0246 0.5040 0.1280 1.0
H H1 4 0.0329 0.6881 0.4568 1.0
H H2 4 0.0441 0.1044 0.2317 1.0
H H3 4 0.0536 0.6495 0.9767 1.0
H H4 4 0.0693 0.2315 0.6577 1.0
H H5 4 0.1117 0.0027 0.1672 1.0
H H6 4 0.1395 0.1463 0.8791 1.0
H H7 4 0.1475 0.6037 0.7528 1.0
H H8 4 0.1890 0.2362 0.5231 1.0
H H9 4 0.2135 0.2229 0.7776 1.0
H H10 4 0.2325 0.5135 0.7954 1.0
H H11 4 0.2453 0.2421 0.9475 1.0
H H12 4 0.2661 0.7087 0.6948 1.0
H H13 4 0.3032 0.7362 0.3949 1.0
H H14 4 0.3102 0.6051 0.0865 1.0
H H15 4 0.3530 0.5290 0.9255 1.0
H H16 4 0.3679 0.6142 0.5086 1.0
H H17 4 0.4014 0.5212 0.2319 1.0
H H18 4 0.4528 0.7221 0.6578 1.0
H H19 4 0.4584 0.1501 0.7287 1.0
H H20 4 0.4793 0.5213 0.5765 1.0
C C21 4 0.0190 0.2464 0.5204 1.0
C C22 4 0.0339 0.1402 0.9018 1.0
C C23 4 0.0513 0.6895 0.5235 1.0
C C24 4 0.0968 0.1971 0.9427 1.0
C C25 4 0.1618 0.0509 0.6232 1.0
C C26 4 0.1834 0.5747 0.6059 1.0
C C27 4 0.1880 0.1902 0.6411 1.0
C C28 4 0.2500 0.5227 0.7638 1.0
C C29 4 0.2534 0.5285 0.6520 1.0
C C30 4 0.2641 0.6223 0.5314 1.0
C C31 4 0.3305 0.5662 0.5720 1.0
C C32 4 0.3309 0.5095 0.0986 1.0
C C33 4 0.3783 0.6531 0.6778 1.0
C C34 4 0.3902 0.2319 0.1344 1.0
C C35 4 0.4049 0.5696 0.3137 1.0
C C36 4 0.4383 0.0790 0.7922 1.0
C C37 4 0.4408 0.7091 0.8902 1.0
C C38 4 0.4700 0.5695 0.9084 1.0
C C39 4 0.4992 0.5585 0.7554 1.0
N N40 4 0.4274 0.0904 0.1544 1.0
O O41 4 0.1805 0.1130 0.2426 1.0
O O42 4 0.2169 0.1477 0.7935 1.0
O O43 4 0.2474 0.6568 0.3037 1.0
]
|
[0.18,0.302,0.265,0.209,0.348,0.193,0.251,0.238,0.507,0.265,0.31,0.42,0.221,0.216,0.291,0.464,0.278,0.219,0.498,0.287,1.0,0.548,0.499,0.482,0.464,0.403,0.385,0.346,0.302,0.302,0.263,0.246,0.24,0.236,0.227,0.214,0.199,0.198,0.197,0.196]
|
COD
|
2202033
|
CH8N3O3P
|
data_[P2H16C2N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.5268]
_cell_length_b [7.4711]
_cell_length_c [9.1856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [PH8C(NO)3]
_chemical_formula_sum '[P2 H16 C2 N6 O6]'
_cell_volume [305.3264]
_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 0.0559 0.8233 0.6704 1.0
H H1 2 0.0574 0.6909 0.1965 1.0
H H2 2 0.0576 0.0775 0.5827 1.0
H H3 2 0.0782 0.7317 0.0400 1.0
H H4 2 0.2401 0.3142 0.3508 1.0
H H5 2 0.3291 0.8596 0.3865 1.0
H H6 2 0.3748 0.9581 0.9867 1.0
H H7 2 0.4489 0.5677 0.8922 1.0
H H8 2 0.4764 0.5081 0.6491 1.0
C C9 2 0.3189 0.8857 0.1786 1.0
N N10 2 0.1295 0.7541 0.1331 1.0
N N11 2 0.4001 0.9221 0.3223 1.0
N N12 2 0.4276 0.9817 0.0795 1.0
O O13 2 0.1445 0.0256 0.6576 1.0
O O14 2 0.1579 0.7135 0.5512 1.0
O O15 2 0.1744 0.7665 0.8255 1.0
]
|
[0.258,0.258,0.264,0.264,0.347,0.264,0.297,0.443,0.256,0.256,0.312,0.312,0.341,0.443,0.222,0.228,0.426,0.426,0.556,0.556,1.0,0.993,0.625,0.62,0.535,0.496,0.492,0.491,0.486,0.485,0.48,0.477,0.376,0.368,0.343,0.339,0.327,0.324,0.319,0.312]
|
COD
|
2204921
|
C19H21N
|
data_[H84C76N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5230]
_cell_length_b [22.6780]
_cell_length_c [7.7690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C19N]
_chemical_formula_sum '[H84 C76 N4]'
_cell_volume [1499.0035]
_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 0.0298 0.1217 0.9982 1.0
H H1 4 0.0606 0.2106 0.5475 1.0
H H2 4 0.0850 0.6927 0.2340 1.0
H H3 4 0.0858 0.6563 0.7569 1.0
H H4 4 0.0989 0.0275 0.4252 1.0
H H5 4 0.1205 0.0025 0.1171 1.0
H H6 4 0.1257 0.1067 0.2344 1.0
H H7 4 0.2100 0.7224 0.4908 1.0
H H8 4 0.2113 0.5286 0.9154 1.0
H H9 4 0.2211 0.6353 0.0363 1.0
H H10 4 0.2365 0.0112 0.6935 1.0
H H11 4 0.2560 0.0349 0.0190 1.0
H H12 4 0.2607 0.1232 0.3781 1.0
H H13 4 0.2826 0.5675 0.4909 1.0
H H14 4 0.2835 0.0740 0.6181 1.0
H H15 4 0.2947 0.5750 0.6961 1.0
H H16 4 0.3240 0.2282 0.6096 1.0
H H17 4 0.4001 0.0190 0.6052 1.0
H H18 4 0.4323 0.5424 0.6015 1.0
H H19 4 0.4439 0.7231 0.6909 1.0
H H20 4 0.4807 0.6104 0.0930 1.0
C C21 4 0.0224 0.1641 0.7705 1.0
C C22 4 0.0909 0.1438 0.9228 1.0
C C23 4 0.1102 0.1965 0.6523 1.0
C C24 4 0.1916 0.6821 0.2602 1.0
C C25 4 0.2101 0.0148 0.4276 1.0
C C26 4 0.2352 0.0096 0.1190 1.0
C C27 4 0.2399 0.1040 0.2646 1.0
C C28 4 0.2532 0.1553 0.9710 1.0
C C29 4 0.2652 0.2074 0.6901 1.0
C C30 4 0.2657 0.6997 0.4118 1.0
C C31 4 0.2740 0.6479 0.1409 1.0
C C32 4 0.2896 0.0312 0.6016 1.0
C C33 4 0.3186 0.5490 0.6002 1.0
C C34 4 0.3281 0.1370 0.1302 1.0
C C35 4 0.3413 0.1879 0.8493 1.0
C C36 4 0.4262 0.6844 0.4535 1.0
C C37 4 0.4280 0.6330 0.1749 1.0
C C38 4 0.4883 0.1509 0.1677 1.0
C C39 4 0.4988 0.2016 0.8896 1.0
N N40 4 0.2847 0.0413 0.2790 1.0
]
|
[0.731,0.738,0.607,0.52,0.733,0.357,0.545,0.215,0.612,0.689,0.484,0.542,0.291,0.771,0.879,0.618,0.154,0.768,0.459,0.404,1.0,0.76,0.526,0.294,0.212,0.207,0.181,0.178,0.155,0.149,0.144,0.142,0.133,0.132,0.124,0.121,0.115,0.111,0.107,0.104]
|
COD
|
2221312
|
C16H18O2S
|
data_[H72C64S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.2040]
_cell_length_b [9.7194]
_cell_length_c [14.7960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C16SO2]
_chemical_formula_sum '[H72 C64 S4 O8]'
_cell_volume [1464.3653]
_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 0.0000 0.2317 0.5944 1.0
H H1 4 0.0073 0.6650 0.3278 1.0
H H2 4 0.0258 0.6117 0.4354 1.0
H H3 4 0.0844 0.1941 0.9269 1.0
H H4 4 0.0851 0.0740 0.3898 1.0
H H5 4 0.1892 0.6606 0.1117 1.0
H H6 4 0.2134 0.0758 0.6480 1.0
H H7 4 0.2447 0.0343 0.2356 1.0
H H8 4 0.2479 0.1376 0.8249 1.0
H H9 4 0.2808 0.5378 0.9543 1.0
H H10 4 0.2898 0.1533 0.1916 1.0
H H11 4 0.3767 0.0211 0.2417 1.0
H H12 4 0.3894 0.6960 0.6734 1.0
H H13 4 0.4471 0.7258 0.1159 1.0
H H14 4 0.4492 0.5403 0.5436 1.0
H H15 4 0.4696 0.1603 0.7979 1.0
H H16 4 0.4764 0.0801 0.5551 1.0
H H17 4 0.4776 0.1894 0.0936 1.0
C C18 4 0.0420 0.6869 0.4021 1.0
C C19 4 0.1637 0.2390 0.9529 1.0
C C20 4 0.1640 0.1217 0.4307 1.0
C C21 4 0.2013 0.6224 0.1742 1.0
C C22 4 0.2154 0.0112 0.6952 1.0
C C23 4 0.2281 0.5728 0.3484 1.0
C C24 4 0.2341 0.0488 0.7971 1.0
C C25 4 0.2485 0.5958 0.4560 1.0
C C26 4 0.2781 0.0184 0.0375 1.0
C C27 4 0.2806 0.0551 0.4691 1.0
C C28 4 0.2809 0.1667 0.0134 1.0
C C29 4 0.2883 0.0554 0.1995 1.0
C C30 4 0.3858 0.5804 0.5570 1.0
C C31 4 0.3975 0.1257 0.5294 1.0
C C32 4 0.3982 0.2360 0.0522 1.0
C C33 4 0.4434 0.6874 0.6451 1.0
S S34 4 0.2078 0.7154 0.2732 1.0
O O35 4 0.1797 0.7099 0.4579 1.0
O O36 4 0.2197 0.5078 0.5954 1.0
]
|
[0.533,0.653,0.443,0.411,0.347,0.306,0.462,0.265,0.414,0.334,0.395,0.585,0.259,0.189,0.288,0.494,0.424,0.529,0.233,0.476,1.0,0.985,0.95,0.934,0.811,0.81,0.805,0.749,0.708,0.703,0.694,0.692,0.656,0.64,0.559,0.496,0.481,0.457,0.447,0.435]
|
COD
|
2200767
|
C14H21IO2S
|
data_[H42C28S2I2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.1329]
_cell_length_b [14.3524]
_cell_length_c [9.4381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H21C14SIO2]
_chemical_formula_sum '[H42 C28 S2 I2 O4]'
_cell_volume [806.3651]
_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 0.0126 0.8531 0.0205 1.0
H H1 2 0.0380 0.1605 0.1969 1.0
H H2 2 0.0684 0.2659 0.2409 1.0
H H3 2 0.0739 0.1215 0.9184 1.0
H H4 2 0.0792 0.1896 0.3613 1.0
H H5 2 0.0867 0.4295 0.4306 1.0
H H6 2 0.1082 0.5668 0.5831 1.0
H H7 2 0.1103 0.5073 0.9878 1.0
H H8 2 0.1497 0.4194 0.6983 1.0
H H9 2 0.2702 0.7594 0.6800 1.0
H H10 2 0.2772 0.4657 0.3597 1.0
H H11 2 0.2983 0.3674 0.4343 1.0
H H12 2 0.3090 0.0025 0.3086 1.0
H H13 2 0.3313 0.9100 0.3991 1.0
H H14 2 0.3454 0.5828 0.8179 1.0
H H15 2 0.3462 0.0064 0.4787 1.0
H H16 2 0.3498 0.3522 0.6947 1.0
H H17 2 0.3781 0.0855 0.8274 1.0
H H18 2 0.3889 0.4391 0.7984 1.0
H H19 2 0.4805 0.1356 0.2497 1.0
H H20 2 0.4954 0.4329 0.1693 1.0
C C21 2 0.0088 0.2072 0.2628 1.0
C C22 2 0.0138 0.9920 0.9764 1.0
C C23 2 0.0861 0.8995 0.9811 1.0
C C24 2 0.1231 0.0601 0.9200 1.0
C C25 2 0.2434 0.7161 0.7543 1.0
C C26 2 0.2457 0.4301 0.4386 1.0
C C27 2 0.2698 0.8786 0.9257 1.0
C C28 2 0.2705 0.5736 0.5948 1.0
C C29 2 0.3050 0.0385 0.8658 1.0
C C30 2 0.3082 0.4158 0.7051 1.0
C C31 2 0.3605 0.6237 0.7391 1.0
C C32 2 0.3656 0.4744 0.5843 1.0
C C33 2 0.3813 0.9475 0.8676 1.0
C C34 2 0.3820 0.9732 0.3990 1.0
S S35 2 0.3726 0.7629 0.9324 1.0
I I36 2 0.3170 0.6637 0.4170 1.0
O O37 2 0.2904 0.7123 0.0390 1.0
O O38 2 0.3890 0.2680 0.0551 1.0
]
|
[0.387,0.233,0.479,0.401,0.508,0.233,0.275,0.258,0.222,0.187,0.323,0.656,0.229,0.368,0.354,0.265,0.187,0.417,0.678,0.595,1.0,0.797,0.785,0.776,0.773,0.764,0.738,0.719,0.68,0.675,0.659,0.659,0.654,0.607,0.601,0.589,0.555,0.554,0.553,0.551]
|
COD
|
2108615
|
Al3K2O16P3SiZn
|
data_[K8Al12Zn4Si4P12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2340]
_cell_length_b [13.1210]
_cell_length_c [8.6581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Al3ZnSiP3O16]
_chemical_formula_sum '[K8 Al12 Zn4 Si4 P12 O64]'
_cell_volume [1479.9385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1817 0.2483 0.7196 1.0
Al Al1 8 0.0785 0.1257 0.0460 0.75
Zn Zn2 8 0.0785 0.1257 0.0460 0.25
Al Al3 8 0.1323 0.4375 0.3886 0.75
Zn Zn4 8 0.1323 0.4375 0.3886 0.25
P P5 8 0.0761 0.3630 0.0302 0.75
Si Si6 8 0.0761 0.3630 0.0302 0.25
P P7 8 0.1448 0.0661 0.4071 0.75
Si Si8 8 0.1448 0.0661 0.4071 0.25
O O9 8 0.0418 0.3675 0.4792 1.0
O O10 8 0.0568 0.1150 0.4795 1.0
O O11 8 0.1083 0.2531 0.9974 1.0
O O12 8 0.1099 0.4302 0.9024 1.0
O O13 8 0.1311 0.3973 0.1943 1.0
O O14 8 0.1338 0.0514 0.9113 1.0
O O15 8 0.1423 0.1042 0.2385 1.0
O O16 8 0.2466 0.1043 0.5058 1.0
]
|
[0.471,0.737,0.296,0.667,0.417,0.745,0.213,0.698,0.534,0.378,0.488,0.433,0.819,0.488,0.356,0.866,0.638,0.342,0.915,0.467,1.0,0.923,0.71,0.629,0.605,0.479,0.455,0.446,0.419,0.381,0.37,0.364,0.251,0.244,0.243,0.224,0.22,0.213,0.196,0.196]
|
COD
|
2221219
|
C18H14O2
|
data_[H56C72O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4270]
_cell_length_b [8.1280]
_cell_length_c [15.7870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C9O]
_chemical_formula_sum '[H56 C72 O8]'
_cell_volume [1333.3711]
_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 0.0423 0.6582 0.9360 1.0
H H1 4 0.0549 0.1484 0.2397 1.0
H H2 4 0.1103 0.5918 0.5671 1.0
H H3 4 0.1349 0.0048 0.9343 1.0
H H4 4 0.1589 0.5163 0.8412 1.0
H H5 4 0.1652 0.6902 0.2632 1.0
H H6 4 0.1786 0.1232 0.5681 1.0
H H7 4 0.2608 0.1605 0.8354 1.0
H H8 4 0.2641 0.5335 0.6784 1.0
H H9 4 0.3147 0.6459 0.9444 1.0
H H10 4 0.3619 0.6548 0.2082 1.0
H H11 4 0.3846 0.0326 0.6892 1.0
H H12 4 0.4354 0.1851 0.3075 1.0
H H13 4 0.4423 0.1163 0.1551 1.0
C C14 4 0.0006 0.5884 0.8960 1.0
C C15 4 0.0079 0.0954 0.2792 1.0
C C16 4 0.0699 0.5047 0.8390 1.0
C C17 4 0.1243 0.6189 0.2235 1.0
C C18 4 0.1319 0.0675 0.6068 1.0
C C19 4 0.1821 0.5289 0.5572 1.0
C C20 4 0.1951 0.5350 0.1663 1.0
C C21 4 0.1967 0.0290 0.9783 1.0
C C22 4 0.2749 0.0058 0.1241 1.0
C C23 4 0.3053 0.1263 0.9616 1.0
C C24 4 0.3228 0.1847 0.8794 1.0
C C25 4 0.3379 0.5652 0.1695 1.0
C C26 4 0.3808 0.0967 0.1101 1.0
C C27 4 0.3878 0.6927 0.9244 1.0
C C28 4 0.4002 0.1624 0.0290 1.0
C C29 4 0.4275 0.2244 0.3622 1.0
C C30 4 0.4762 0.6904 0.0720 1.0
C C31 4 0.4900 0.7424 0.9890 1.0
O O32 4 0.3679 0.6063 0.0852 1.0
O O33 4 0.3880 0.7057 0.8479 1.0
]
|
[0.174,0.225,0.217,0.319,0.449,0.341,0.305,0.251,0.238,0.27,0.319,0.458,0.563,0.309,0.238,0.121,0.266,0.561,0.305,0.495,1.0,0.975,0.952,0.933,0.901,0.749,0.678,0.577,0.522,0.508,0.469,0.449,0.446,0.446,0.416,0.398,0.387,0.327,0.325,0.297]
|
COD
|
2206920
|
C12H13NO5
|
data_[H104C96N8O40]
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 [18.3010]
_cell_length_b [12.1788]
_cell_length_c [10.8967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C12NO5]
_chemical_formula_sum '[H104 C96 N8 O40]'
_cell_volume [2425.3718]
_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 0.0100 0.4790 0.6070 1.0
H H1 8 0.0385 0.2875 0.3395 1.0
H H2 8 0.0422 0.2643 0.4812 1.0
H H3 8 0.0505 0.0532 0.9068 1.0
H H4 8 0.0621 0.2404 0.8897 1.0
H H5 8 0.1144 0.2849 0.4131 1.0
H H6 8 0.1352 0.3133 0.7461 1.0
H H7 8 0.1602 0.3682 0.1829 1.0
H H8 8 0.1850 0.4914 0.1853 1.0
H H9 8 0.1925 0.0830 0.1203 1.0
H H10 8 0.1986 0.2019 0.6179 1.0
H H11 8 0.2028 0.3579 0.9778 1.0
H H12 8 0.2353 0.1315 0.9177 1.0
C C13 8 0.0663 0.2531 0.4060 1.0
C C14 8 0.0801 0.0824 0.8482 1.0
C C15 8 0.0870 0.1943 0.8383 1.0
C C16 8 0.0950 0.4651 0.0727 1.0
C C17 8 0.1089 0.1087 0.2856 1.0
C C18 8 0.1170 0.0117 0.7717 1.0
C C19 8 0.1309 0.2375 0.7525 1.0
C C20 8 0.1622 0.0567 0.6834 1.0
C C21 8 0.1671 0.4324 0.1320 1.0
C C22 8 0.1688 0.1709 0.6752 1.0
C C23 8 0.2240 0.4066 0.0405 1.0
C C24 8 0.2477 0.0084 0.5202 1.0
N N25 8 0.2003 0.0142 0.1085 1.0
O O26 8 0.0503 0.4937 0.6497 1.0
O O27 8 0.0722 0.1368 0.3823 1.0
O O28 8 0.0792 0.4522 0.9644 1.0
O O29 8 0.1326 0.1770 0.2180 1.0
O O30 8 0.2346 0.4002 0.5094 1.0
]
|
[0.321,0.876,0.59,0.304,0.275,0.559,0.206,0.489,0.366,0.44,0.592,0.395,0.216,0.791,0.566,0.545,0.263,0.198,0.602,0.287,1.0,0.837,0.61,0.607,0.535,0.519,0.503,0.49,0.428,0.419,0.317,0.297,0.264,0.26,0.257,0.249,0.241,0.225,0.222,0.205]
|
COD
|
2224738
|
C38H24CoN14W
|
data_[Co4H96W4C152N56]
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
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [11.4650]
_cell_length_b [15.1410]
_cell_length_c [20.0070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [CoH24W(C19N7)2]
_chemical_formula_sum '[Co4 H96 W4 C152 N56]'
_cell_volume [3473.0464]
_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 0.2500 0.2500 0.4428 1.0
H H1 8 0.0068 0.2307 0.0033 1.0
H H2 8 0.0114 0.5204 0.1253 1.0
H H3 8 0.0372 0.0935 0.7635 1.0
H H4 8 0.0585 0.1995 0.8448 1.0
H H5 8 0.0989 0.5155 0.5595 1.0
H H6 8 0.1120 0.0486 0.1639 1.0
H H7 8 0.1467 0.0027 0.3064 1.0
H H8 8 0.1572 0.0636 0.9671 1.0
H H9 8 0.1631 0.6906 0.0008 1.0
H H10 8 0.1725 0.5647 0.0642 1.0
H H11 8 0.1844 0.5056 0.2440 1.0
H H12 8 0.1927 0.1870 0.1748 1.0
W W13 4 0.2500 0.7500 0.3058 1.0
C C14 8 0.0030 0.2192 0.4765 1.0
C C15 8 0.0087 0.5716 0.0996 1.0
C C16 8 0.0911 0.1222 0.4023 1.0
C C17 8 0.0961 0.6843 0.2670 1.0
C C18 8 0.0986 0.6720 0.0252 1.0
C C19 8 0.0988 0.6797 0.8436 1.0
C C20 8 0.1042 0.5979 0.0630 1.0
C C21 8 0.1056 0.0961 0.7884 1.0
C C22 8 0.1187 0.1595 0.8371 1.0
C C23 8 0.1288 0.0412 0.0644 1.0
C C24 8 0.1381 0.0789 0.1263 1.0
C C25 8 0.1644 0.0888 0.0093 1.0
C C26 8 0.1858 0.1613 0.1328 1.0
C C27 8 0.1896 0.6656 0.3867 1.0
C C28 8 0.1927 0.0376 0.7768 1.0
C C29 8 0.1961 0.6675 0.7229 1.0
C C30 8 0.1962 0.1066 0.3618 1.0
C C31 8 0.2071 0.0426 0.3138 1.0
C C32 8 0.2235 0.2061 0.0765 1.0
N N33 8 0.0146 0.6511 0.2467 1.0
N N34 8 0.0173 0.6445 0.8627 1.0
N N35 8 0.0967 0.1960 0.4413 1.0
N N36 8 0.1578 0.6212 0.4292 1.0
N N37 8 0.1678 0.6258 0.6783 1.0
N N38 8 0.2091 0.1706 0.0148 1.0
N N39 8 0.2164 0.1651 0.8738 1.0
]
|
[0.371,0.328,0.438,0.481,0.235,0.207,0.13,0.546,0.572,0.314,0.571,0.384,0.423,0.436,0.285,0.597,0.508,0.539,0.604,0.407,1.0,0.978,0.888,0.886,0.829,0.79,0.696,0.679,0.676,0.673,0.647,0.639,0.601,0.596,0.588,0.587,0.587,0.579,0.538,0.533]
|
COD
|
2231268
|
C16H15N3O3
|
data_[H240C256N48O48]
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 [Fdd2]
_cell_length_a [17.4294]
_cell_length_b [48.2746]
_cell_length_c [6.7947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H15C16(NO)3]
_chemical_formula_sum '[H240 C256 N48 O48]'
_cell_volume [5717.0423]
_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 16 0.0247 0.4457 0.4078 1.0
H H1 16 0.0311 0.2583 0.6763 1.0
H H2 16 0.0384 0.1333 0.0145 1.0
H H3 16 0.0505 0.0170 0.0484 1.0
H H4 16 0.0660 0.0861 0.7984 1.0
H H5 16 0.0739 0.0613 0.1866 1.0
H H6 16 0.0760 0.1511 0.1814 1.0
H H7 16 0.0784 0.4977 0.8392 1.0
H H8 16 0.0813 0.2932 0.1712 1.0
H H9 16 0.0893 0.1229 0.4740 1.0
H H10 16 0.0903 0.1813 0.6902 1.0
H H11 16 0.1066 0.0423 0.4841 1.0
H H12 16 0.1088 0.2290 0.4861 1.0
H H13 16 0.1143 0.4987 0.4459 1.0
H H14 16 0.1161 0.2047 0.9788 1.0
C C15 16 0.0020 0.1224 0.2871 1.0
C C16 16 0.0060 0.0962 0.5518 1.0
C C17 16 0.0214 0.0826 0.7270 1.0
C C18 16 0.0283 0.1428 0.1375 1.0
C C19 16 0.0328 0.4363 0.2903 1.0
C C20 16 0.0388 0.3136 0.7306 1.0
C C21 16 0.0617 0.4085 0.9452 1.0
C C22 16 0.0647 0.2669 0.5784 1.0
C C23 16 0.0737 0.3341 0.4376 1.0
C C24 16 0.0921 0.2860 0.3030 1.0
C C25 16 0.0993 0.4415 0.1828 1.0
C C26 16 0.0993 0.2947 0.6463 1.0
C C27 16 0.1037 0.0112 0.0544 1.0
C C28 16 0.1150 0.4278 0.0106 1.0
C C29 16 0.1209 0.3079 0.4487 1.0
C C30 16 0.1226 0.4978 0.7524 1.0
N N31 16 0.0281 0.3355 0.6037 1.0
N N32 16 0.0453 0.1160 0.4450 1.0
N N33 16 0.0628 0.3917 0.7792 1.0
O O34 16 0.0031 0.3104 0.8811 1.0
O O35 16 0.0256 0.2753 0.4027 1.0
O O36 16 0.0739 0.3508 0.3070 1.0
]
|
[0.476,0.543,0.653,0.606,0.786,0.316,0.456,0.797,0.446,0.917,0.964,0.773,0.157,0.809,0.316,0.836,0.794,0.32,0.974,0.609,1.0,0.899,0.875,0.797,0.432,0.337,0.316,0.271,0.257,0.236,0.215,0.202,0.169,0.166,0.133,0.13,0.119,0.115,0.105,0.1]
|
COD
|
2242883
|
C13H24BNO2
|
data_[B8H192C104N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [34.2290]
_cell_length_b [11.1051]
_cell_length_c [9.2922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BH24C13NO2]
_chemical_formula_sum '[B8 H192 C104 N8 O16]'
_cell_volume [3509.2315]
_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 0.0951 0.3823 0.9644 1.0
H H1 8 0.0259 0.4795 0.5994 1.0
H H2 8 0.0763 0.2656 0.7974 1.0
H H3 8 0.0825 0.3865 0.7416 1.0
H H4 8 0.0993 0.1859 0.5806 1.0
H H5 8 0.1026 0.3100 0.0380 1.0
H H6 8 0.1077 0.3209 0.5313 1.0
H H7 8 0.1174 0.4640 0.9660 1.0
H H8 8 0.1244 0.1099 0.3522 1.0
H H9 8 0.1267 0.1120 0.8257 1.0
H H10 8 0.1326 0.2458 0.3071 1.0
H H11 8 0.1498 0.4583 0.7023 1.0
H H12 8 0.1528 0.0323 0.6002 1.0
H H13 8 0.1536 0.1983 0.9346 1.0
H H14 8 0.1672 0.1484 0.3157 1.0
H H15 8 0.1681 0.4095 0.8578 1.0
H H16 8 0.1759 0.3793 0.4764 1.0
H H17 8 0.1951 0.0618 0.8193 1.0
H H18 8 0.1960 0.0676 0.5639 1.0
H H19 8 0.2103 0.2806 0.4906 1.0
H H20 8 0.2169 0.4838 0.1438 1.0
H H21 8 0.2214 0.2551 0.8780 1.0
H H22 8 0.2358 0.4683 0.7988 1.0
H H23 8 0.2383 0.2050 0.7354 1.0
H H24 8 0.2485 0.0815 0.3457 1.0
C C25 8 0.0523 0.4311 0.9806 1.0
C C26 8 0.1193 0.2507 0.5864 1.0
C C27 8 0.1304 0.2867 0.7461 1.0
C C28 8 0.1439 0.1749 0.3590 1.0
C C29 8 0.1467 0.1768 0.8315 1.0
C C30 8 0.1555 0.2071 0.5192 1.0
C C31 8 0.1609 0.3865 0.7553 1.0
C C32 8 0.1725 0.0977 0.6057 1.0
C C33 8 0.1838 0.1335 0.7642 1.0
C C34 8 0.1865 0.3083 0.5324 1.0
C C35 8 0.1976 0.3445 0.6898 1.0
C C36 8 0.2142 0.2332 0.7751 1.0
C C37 8 0.2282 0.4460 0.6973 1.0
N N38 8 0.0933 0.3289 0.8033 1.0
O O39 8 0.0231 0.4168 0.8929 1.0
O O40 8 0.0488 0.4933 0.1021 1.0
]
|
[0.668,0.668,0.144,0.144,0.144,0.144,0.144,0.339,0.355,0.355,0.339,0.355,0.339,0.144,0.339,0.339,0.339,0.116,0.805,0.805,1.0,0.961,0.653,0.621,0.617,0.602,0.592,0.582,0.577,0.57,0.569,0.569,0.567,0.565,0.564,0.531,0.516,0.416,0.393,0.39]
|
COD
|
2222139
|
C15H17NO6
|
data_[H68C60N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2700]
_cell_length_b [12.4860]
_cell_length_c [19.5290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C15NO6]
_chemical_formula_sum '[H68 C60 N4 O24]'
_cell_volume [1467.3437]
_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 0.7251 0.5131 1.0
H H1 4 0.0219 0.6816 0.8384 1.0
H H2 4 0.0343 0.1523 0.4973 1.0
H H3 4 0.0950 0.0051 0.2000 1.0
H H4 4 0.1725 0.0012 0.0443 1.0
H H5 4 0.1966 0.6903 0.0517 1.0
H H6 4 0.2631 0.5755 0.9205 1.0
H H7 4 0.2696 0.0324 0.8626 1.0
H H8 4 0.3230 0.2390 0.7279 1.0
H H9 4 0.3242 0.2006 0.9460 1.0
H H10 4 0.3307 0.5734 0.8491 1.0
H H11 4 0.3427 0.2404 0.3771 1.0
H H12 4 0.3549 0.5319 0.6140 1.0
H H13 4 0.3797 0.1767 0.4487 1.0
H H14 4 0.4027 0.5423 0.5397 1.0
H H15 4 0.4222 0.0544 0.2536 1.0
H H16 4 0.4944 0.0438 0.5788 1.0
C C17 4 0.0014 0.5605 0.3201 1.0
C C18 4 0.0406 0.7062 0.0360 1.0
C C19 4 0.0529 0.2075 0.4005 1.0
C C20 4 0.0720 0.1647 0.1871 1.0
C C21 4 0.0729 0.7481 0.3430 1.0
C C22 4 0.1782 0.5710 0.1724 1.0
C C23 4 0.2204 0.5382 0.3578 1.0
C C24 4 0.2670 0.7338 0.6922 1.0
C C25 4 0.2914 0.7266 0.3796 1.0
C C26 4 0.2969 0.2333 0.4198 1.0
C C27 4 0.3292 0.5005 0.5675 1.0
C C28 4 0.3347 0.6563 0.2011 1.0
C C29 4 0.3659 0.6194 0.3881 1.0
C C30 4 0.3812 0.5888 0.8992 1.0
C C31 4 0.4539 0.1272 0.2582 1.0
N N32 4 0.2941 0.1934 0.2253 1.0
O O33 4 0.0296 0.1040 0.3669 1.0
O O34 4 0.0589 0.7120 0.6497 1.0
O O35 4 0.2084 0.0242 0.6821 1.0
O O36 4 0.3798 0.6576 0.7215 1.0
O O37 4 0.4148 0.1059 0.0744 1.0
O O38 4 0.4467 0.6983 0.9093 1.0
]
|
[0.258,0.27,0.629,0.21,0.312,0.358,0.166,0.158,0.481,0.201,0.105,0.422,0.451,0.432,0.291,0.25,0.489,0.303,0.531,0.33,1.0,0.685,0.61,0.566,0.458,0.436,0.434,0.387,0.344,0.343,0.325,0.287,0.236,0.221,0.213,0.207,0.2,0.195,0.184,0.179]
|
COD
|
2233815
|
C3H9LaNO9P3
|
data_[La4P12H36C12N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [Pca2_1]
_cell_length_a [9.1440]
_cell_length_b [11.7270]
_cell_length_c [9.8230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LaP3H9C3NO9]
_chemical_formula_sum '[La4 P12 H36 C12 N4 O36]'
_cell_volume [1053.3369]
_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
[
La La0 4 0.2419 0.5048 0.3327 1.0
P P1 4 0.0445 0.5949 0.0750 1.0
P P2 4 0.1566 0.2694 0.0838 1.0
P P3 4 0.2084 0.8433 0.2951 1.0
H H4 4 0.0065 0.8401 0.6250 1.0
H H5 4 0.0291 0.0928 0.8345 1.0
H H6 4 0.0293 0.9554 0.1924 1.0
H H7 4 0.0439 0.2382 0.4727 1.0
H H8 4 0.0766 0.2632 0.7366 1.0
H H9 4 0.1097 0.7866 0.0452 1.0
H H10 4 0.2042 0.1020 0.5704 1.0
H H11 4 0.2437 0.8938 0.4895 1.0
H H12 4 0.2460 0.1235 0.2241 1.0
C C13 4 0.0143 0.7477 0.0560 1.0
C C14 4 0.0238 0.8863 0.2501 1.0
C C15 4 0.2131 0.1609 0.6421 1.0
N N16 4 0.0638 0.2034 0.6755 1.0
O O17 4 0.0076 0.4633 0.4466 1.0
O O18 4 0.0235 0.1894 0.0523 1.0
O O19 4 0.0354 0.4334 0.7059 1.0
O O20 4 0.1320 0.3460 0.2011 1.0
O O21 4 0.1949 0.8792 0.6770 1.0
O O22 4 0.2064 0.3201 0.9506 1.0
O O23 4 0.2098 0.5724 0.0878 1.0
O O24 4 0.2137 0.7225 0.3365 1.0
O O25 4 0.2461 0.9288 0.4149 1.0
]
|
[0.438,0.302,0.274,0.274,0.561,0.216,0.543,0.262,0.543,0.262,0.539,0.704,0.65,0.65,0.704,0.339,0.339,0.485,0.713,0.713,1.0,0.867,0.839,0.824,0.656,0.62,0.564,0.563,0.56,0.558,0.539,0.49,0.484,0.483,0.47,0.466,0.44,0.419,0.416,0.394]
|
COD
|
2221529
|
C17H15N4O5V
|
data_[V4H60C68N16O20]
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 [10.9424]
_cell_length_b [6.2384]
_cell_length_c [26.7694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VH15C17N4O5]
_chemical_formula_sum '[V4 H60 C68 N16 O20]'
_cell_volume [1744.1817]
_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 0.0283 0.0136 0.1677 1.0
H H1 4 0.0465 0.1080 0.4443 1.0
H H2 4 0.0947 0.6370 0.7597 1.0
H H3 4 0.1035 0.5777 0.9861 1.0
H H4 4 0.1905 0.1096 0.0006 1.0
H H5 4 0.1964 0.0546 0.4612 1.0
H H6 4 0.2213 0.0840 0.3033 1.0
H H7 4 0.2794 0.6237 0.2035 1.0
H H8 4 0.3207 0.6747 0.1166 1.0
H H9 4 0.3350 0.5195 0.4592 1.0
H H10 4 0.3558 0.1730 0.8447 1.0
H H11 4 0.4271 0.6087 0.7413 1.0
H H12 4 0.4609 0.1234 0.6695 1.0
H H13 4 0.4668 0.5477 0.0754 1.0
H H14 4 0.4747 0.7011 0.9968 1.0
H H15 4 0.4999 0.1002 0.1178 1.0
C C16 4 0.0879 0.6644 0.9115 1.0
C C17 4 0.1105 0.5066 0.9544 1.0
C C18 4 0.1517 0.5098 0.5898 1.0
C C19 4 0.1561 0.6519 0.8702 1.0
C C20 4 0.2152 0.2206 0.7434 1.0
C C21 4 0.2423 0.5931 0.5630 1.0
C C22 4 0.2468 0.5044 0.5160 1.0
C C23 4 0.3054 0.0522 0.7702 1.0
C C24 4 0.3241 0.7380 0.0848 1.0
C C25 4 0.3255 0.6174 0.2397 1.0
C C26 4 0.3325 0.5809 0.4913 1.0
C C27 4 0.3703 0.0588 0.8237 1.0
C C28 4 0.4106 0.6621 0.0602 1.0
C C29 4 0.4124 0.7235 0.7621 1.0
C C30 4 0.4152 0.7473 0.5136 1.0
C C31 4 0.4562 0.6029 0.3458 1.0
C C32 4 0.4785 0.7317 0.8152 1.0
N N33 4 0.0065 0.6815 0.4019 1.0
N N34 4 0.0689 0.1388 0.0660 1.0
N N35 4 0.1063 0.5322 0.7397 1.0
N N36 4 0.1919 0.1090 0.2697 1.0
O O37 4 0.0556 0.1987 0.8410 1.0
O O38 4 0.1078 0.7223 0.3302 1.0
O O39 4 0.1574 0.2150 0.6954 1.0
O O40 4 0.1589 0.5875 0.6355 1.0
O O41 4 0.2464 0.5306 0.8744 1.0
]
|
[0.327,0.25,0.391,0.246,0.334,0.162,0.471,0.566,0.396,0.409,0.354,0.876,0.876,0.652,0.501,0.355,0.495,0.188,0.334,0.274,1.0,0.985,0.864,0.818,0.769,0.713,0.631,0.538,0.515,0.482,0.456,0.446,0.433,0.416,0.404,0.402,0.4,0.4,0.369,0.354]
|
COD
|
2013549
|
O7Si2Y2
|
data_[Y4Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8691]
_cell_length_b [8.9600]
_cell_length_c [4.7168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2Si2O7]
_chemical_formula_sum '[Y4 Si4 O14]'
_cell_volume [284.2429]
_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
[
Y Y0 4 0.0000 0.3062 0.0000 1.0
Si Si1 4 0.2176 0.0000 0.4132 1.0
O O2 8 0.2357 0.1492 0.2226 1.0
O O3 4 0.1206 0.5000 0.2847 1.0
O O4 2 0.0000 0.0000 0.5000 1.0
]
|
[0.461,0.874,0.93,0.628,0.736,0.941,0.528,0.68,0.955,0.971,0.961,0.628,0.867,0.645,0.401,0.996,0.676,0.666,0.715,0.502,1.0,0.881,0.821,0.81,0.611,0.608,0.598,0.565,0.561,0.488,0.439,0.433,0.424,0.418,0.365,0.358,0.346,0.336,0.327,0.316]
|
COD
|
2019133
|
Ge4K2O9
|
data_[K12Ge24O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [11.8461]
_cell_length_b [11.8461]
_cell_length_c [9.8009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [K2Ge4O9]
_chemical_formula_sum '[K12 Ge24 O54]'
_cell_volume [1191.0977]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 12 0.0018 0.3366 0.4280 1.0
Ge Ge1 12 0.1508 0.4861 0.7141 1.0
Ge Ge2 6 0.0000 0.1762 0.7500 1.0
Ge Ge3 4 0.3333 0.6667 0.4620 1.0
Ge Ge4 2 0.0000 0.0000 0.0000 1.0
O O5 12 0.0699 0.1498 0.3849 1.0
O O6 12 0.1137 0.3255 0.6684 1.0
O O7 12 0.1840 0.5817 0.5698 1.0
O O8 12 0.2526 0.5161 0.8517 1.0
O O9 6 0.0000 0.4762 0.7500 1.0
]
|
[0.595,0.494,0.425,0.804,0.529,0.895,0.909,0.798,0.437,0.831,0.388,0.192,0.806,0.846,0.562,0.595,0.927,0.917,0.94,0.962,1.0,0.602,0.553,0.4,0.381,0.36,0.359,0.272,0.266,0.262,0.236,0.207,0.194,0.183,0.174,0.171,0.171,0.122,0.12,0.108]
|
COD
|
2016236
|
C14H11Cl5N2
|
data_[H44C56N8Cl20]
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_12_12_1]
_cell_length_a [6.0186]
_cell_length_b [8.0624]
_cell_length_c [33.0820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H11C14N2Cl5]
_chemical_formula_sum '[H44 C56 N8 Cl20]'
_cell_volume [1605.2829]
_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 0.0177 0.9920 0.8336 1.0
H H1 4 0.0560 0.8573 0.1070 1.0
H H2 4 0.0807 0.4733 0.2570 1.0
H H3 4 0.1029 0.0639 0.5545 1.0
H H4 4 0.1313 0.1184 0.4083 1.0
H H5 4 0.1542 0.1524 0.2759 1.0
H H6 4 0.1879 0.4704 0.9035 1.0
H H7 4 0.1957 0.0914 0.9439 1.0
H H8 4 0.2152 0.3093 0.6330 1.0
H H9 4 0.2233 0.7257 0.0199 1.0
H H10 4 0.2327 0.3207 0.3313 1.0
C C11 4 0.0176 0.1261 0.2874 1.0
C C12 4 0.0281 0.0873 0.1353 1.0
C C13 4 0.0416 0.6968 0.1755 1.0
C C14 4 0.0429 0.1702 0.5551 1.0
C C15 4 0.0577 0.4531 0.5349 1.0
C C16 4 0.0588 0.4122 0.3768 1.0
C C17 4 0.1161 0.4604 0.6782 1.0
C C18 4 0.1223 0.5186 0.2323 1.0
C C19 4 0.1356 0.9852 0.9439 1.0
C C20 4 0.1470 0.2955 0.5343 1.0
C C21 4 0.1522 0.6992 0.9227 1.0
C C22 4 0.1753 0.5222 0.7154 1.0
C C23 4 0.2395 0.8592 0.9227 1.0
C C24 4 0.2440 0.6489 0.1581 1.0
N N25 4 0.1037 0.3106 0.3422 1.0
N N26 4 0.2472 0.5672 0.9016 1.0
Cl Cl27 4 0.0083 0.1504 0.7582 1.0
Cl Cl28 4 0.1071 0.2006 0.0916 1.0
Cl Cl29 4 0.1764 0.7008 0.3381 1.0
Cl Cl30 4 0.1915 0.6134 0.5090 1.0
Cl Cl31 4 0.2373 0.9334 0.6670 1.0
]
|
[0.361,0.221,0.217,0.319,0.319,0.295,0.363,0.287,0.377,0.447,0.537,0.537,0.447,0.237,0.237,0.393,0.309,0.309,0.323,0.324,1.0,0.827,0.773,0.512,0.5,0.46,0.45,0.438,0.424,0.391,0.39,0.387,0.382,0.38,0.363,0.345,0.333,0.331,0.306,0.249]
|
COD
|
2022904
|
B3CaH7O9
|
data_[Ca2B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1240]
_cell_length_b [6.8051]
_cell_length_c [7.6014]
_cell_angle_alpha [97.5480]
_cell_angle_beta [100.4620]
_cell_angle_gamma [107.4160]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(BO3)3]
_chemical_formula_sum '[Ca2 B6 O18]'
_cell_volume [291.3569]
_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
[
Ca Ca0 2 0.4944 0.7152 0.3615 1.0
B B1 2 0.2400 0.8296 0.6381 1.0
B B2 2 0.3030 0.6398 0.8959 1.0
B B3 2 0.3520 0.1629 0.2230 1.0
O O4 2 0.1210 0.9894 0.1481 1.0
O O5 2 0.1440 0.6888 0.4551 1.0
O O6 2 0.1523 0.0134 0.6362 1.0
O O7 2 0.1590 0.7241 0.7776 1.0
O O8 2 0.2283 0.6407 0.0717 1.0
O O9 2 0.2700 0.4184 0.8166 1.0
O O10 2 0.3050 0.3360 0.3382 1.0
O O11 2 0.4450 0.2344 0.0678 1.0
O O12 2 0.4900 0.9121 0.6622 1.0
]
|
[0.631,0.466,0.643,0.571,0.34,0.617,0.811,0.601,0.284,0.927,0.835,0.922,0.957,0.451,0.52,0.643,0.427,0.564,0.364,0.864,1.0,0.751,0.732,0.702,0.692,0.658,0.596,0.593,0.584,0.524,0.493,0.487,0.478,0.465,0.4,0.371,0.365,0.32,0.319,0.305]
|
COD
|
2234947
|
C11H12ClNO3
|
data_[H24C22N2Cl2O6]
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 [4.7672]
_cell_length_b [6.2970]
_cell_length_c [19.1350]
_cell_angle_alpha [87.2400]
_cell_angle_beta [83.9500]
_cell_angle_gamma [88.2800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C11NClO3]
_chemical_formula_sum '[H24 C22 N2 Cl2 O6]'
_cell_volume [570.3729]
_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 0.0081 0.4037 0.2101 1.0
H H1 2 0.0107 0.0984 0.8659 1.0
H H2 2 0.0886 0.3960 0.3891 1.0
H H3 2 0.1222 0.1245 0.2859 1.0
H H4 2 0.1956 0.5453 0.4433 1.0
H H5 2 0.2089 0.1729 0.9199 1.0
H H6 2 0.2257 0.2792 0.8438 1.0
H H7 2 0.2607 0.4479 0.1009 1.0
H H8 2 0.2860 0.0840 0.5250 1.0
H H9 2 0.3180 0.1900 0.7289 1.0
H H10 2 0.3853 0.4062 0.6261 1.0
H H11 2 0.4593 0.5785 0.6772 1.0
C C12 2 0.1540 0.3084 0.1963 1.0
C C13 2 0.1951 0.1487 0.8712 1.0
C C14 2 0.2212 0.1408 0.2415 1.0
C C15 2 0.2546 0.4374 0.4099 1.0
C C16 2 0.3030 0.3342 0.1311 1.0
C C17 2 0.3272 0.7039 0.3078 1.0
C C18 2 0.3694 0.2483 0.4487 1.0
C C19 2 0.4141 0.9851 0.8462 1.0
C C20 2 0.4362 0.9970 0.2205 1.0
C C21 2 0.4613 0.5332 0.3526 1.0
C C22 2 0.4846 0.8101 0.8889 1.0
N N23 2 0.4901 0.1722 0.7319 1.0
Cl Cl24 2 0.2992 0.7690 0.9716 1.0
O O25 2 0.0716 0.7206 0.3068 1.0
O O26 2 0.2228 0.1937 0.5062 1.0
O O27 2 0.4192 0.8487 0.5733 1.0
]
|
[0.286,0.216,0.255,0.208,0.315,0.3,0.431,0.413,0.482,0.337,0.884,0.464,0.344,0.497,0.272,0.257,0.371,0.419,0.496,0.589,1.0,0.354,0.196,0.186,0.158,0.139,0.112,0.104,0.103,0.103,0.097,0.091,0.091,0.089,0.084,0.08,0.079,0.079,0.077,0.075]
|
COD
|
2240698
|
C15H16BrN3O
|
data_[H128C120Br8N24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.7830]
_cell_length_b [8.9960]
_cell_length_c [13.0890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C15BrN3O]
_chemical_formula_sum '[H128 C120 Br8 N24 O8]'
_cell_volume [2873.2277]
_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 0.0026 0.3334 0.8999 1.0
H H1 8 0.0060 0.1140 0.1367 1.0
H H2 8 0.0080 0.3890 0.1230 1.0
H H3 8 0.0610 0.3720 0.1850 1.0
H H4 8 0.0794 0.1278 0.4269 1.0
H H5 8 0.0912 0.3511 0.6645 1.0
H H6 8 0.0925 0.3123 0.9467 1.0
H H7 8 0.0999 0.0947 0.2007 1.0
H H8 8 0.1425 0.1380 0.7151 1.0
H H9 8 0.1581 0.4303 0.1257 1.0
H H10 8 0.1790 0.1966 0.5005 1.0
H H11 8 0.1817 0.4456 0.7834 1.0
H H12 8 0.1840 0.2219 0.3117 1.0
H H13 8 0.2130 0.0662 0.5657 1.0
H H14 8 0.2143 0.4461 0.0009 1.0
H H15 8 0.2395 0.2008 0.1855 1.0
C C16 8 0.0063 0.1085 0.8860 1.0
C C17 8 0.0183 0.2467 0.6210 1.0
C C18 8 0.0234 0.0196 0.1428 1.0
C C19 8 0.0738 0.2566 0.6590 1.0
C C20 8 0.0790 0.0078 0.1805 1.0
C C21 8 0.0934 0.0297 0.4381 1.0
C C22 8 0.1017 0.2097 0.9496 1.0
C C23 8 0.1044 0.1303 0.6889 1.0
C C24 8 0.1905 0.4884 0.1389 1.0
C C25 8 0.1920 0.0930 0.4968 1.0
C C26 8 0.2043 0.4373 0.7321 1.0
C C27 8 0.2158 0.1609 0.3240 1.0
C C28 8 0.2238 0.4981 0.0647 1.0
C C29 8 0.2291 0.0834 0.4169 1.0
C C30 8 0.2489 0.1493 0.2495 1.0
Br Br31 8 0.0888 0.4015 0.3709 1.0
N N32 8 0.0644 0.0969 0.9234 1.0
N N33 8 0.1445 0.0072 0.9708 1.0
N N34 8 0.1510 0.1587 0.9787 1.0
O O35 8 0.0451 0.3722 0.1154 1.0
]
|
[0.329,0.268,0.456,0.55,0.325,0.981,0.738,0.404,0.264,0.88,0.981,0.31,0.405,0.693,0.587,0.693,0.758,0.153,0.88,0.723,1.0,0.439,0.401,0.365,0.314,0.289,0.283,0.28,0.275,0.268,0.263,0.257,0.249,0.228,0.22,0.216,0.213,0.193,0.193,0.169]
|
COD
|
2208539
|
C10H13FN2O3
|
data_[H52C40N8O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.3295]
_cell_length_b [11.3650]
_cell_length_c [13.9080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H13C10N2O3F]
_chemical_formula_sum '[H52 C40 N8 O12 F4]'
_cell_volume [1000.4687]
_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 0.0155 0.9492 0.5108 1.0
H H1 4 0.0284 0.5327 0.1601 1.0
H H2 4 0.0474 0.5160 0.4859 1.0
H H3 4 0.0500 0.4471 0.6658 1.0
H H4 4 0.0623 0.9167 0.1309 1.0
H H5 4 0.0678 0.2229 0.3762 1.0
H H6 4 0.1003 0.1570 0.5917 1.0
H H7 4 0.1558 0.7024 0.4386 1.0
H H8 4 0.1928 0.6526 0.0006 1.0
H H9 4 0.1962 0.1985 0.9688 1.0
H H10 4 0.1975 0.9803 0.3724 1.0
H H11 4 0.2255 0.5840 0.2945 1.0
H H12 4 0.2404 0.0137 0.1506 1.0
C C13 4 0.0119 0.0330 0.4891 1.0
C C14 4 0.0202 0.3859 0.7102 1.0
C C15 4 0.0896 0.0411 0.3861 1.0
C C16 4 0.1088 0.2758 0.8508 1.0
C C17 4 0.1535 0.3676 0.7858 1.0
C C18 4 0.1591 0.8163 0.8031 1.0
C C19 4 0.1662 0.9692 0.0995 1.0
C C20 4 0.1755 0.1044 0.5453 1.0
C C21 4 0.1832 0.7302 0.7344 1.0
C C22 4 0.1841 0.1638 0.3819 1.0
N N23 4 0.0618 0.7076 0.6603 1.0
N N24 4 0.2305 0.2549 0.9284 1.0
O O25 4 0.0573 0.0497 0.0390 1.0
O O26 4 0.1969 0.5787 0.0001 1.0
O O27 4 0.2140 0.8235 0.9752 1.0
F F28 4 0.1483 0.3417 0.2405 1.0
]
|
[0.274,0.224,0.27,0.284,0.244,0.359,0.337,0.317,0.23,0.337,0.228,0.391,0.549,0.264,0.455,0.533,0.278,0.466,0.313,0.483,1.0,0.957,0.899,0.596,0.546,0.392,0.348,0.342,0.333,0.32,0.309,0.308,0.295,0.286,0.281,0.257,0.248,0.239,0.233,0.231]
|
COD
|
2200611
|
C20H23NO
|
data_[H92C80N4O4]
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 [11.6008]
_cell_length_b [13.4590]
_cell_length_c [12.0597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C20NO]
_chemical_formula_sum '[H92 C80 N4 O4]'
_cell_volume [1653.0191]
_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 0.0083 0.2134 0.6798 1.0
H H1 4 0.0631 0.0407 0.1989 1.0
H H2 4 0.0659 0.2210 0.8892 1.0
H H3 4 0.0721 0.5345 0.1903 1.0
H H4 4 0.0901 0.6020 0.0247 1.0
H H5 4 0.1040 0.0171 0.0952 1.0
H H6 4 0.1606 0.1726 0.6179 1.0
H H7 4 0.1767 0.6033 0.7568 1.0
H H8 4 0.1807 0.0978 0.1984 1.0
H H9 4 0.1945 0.5966 0.3885 1.0
H H10 4 0.2248 0.5062 0.9275 1.0
H H11 4 0.2332 0.7301 0.0591 1.0
H H12 4 0.2740 0.5812 0.6282 1.0
H H13 4 0.2793 0.1885 0.0397 1.0
H H14 4 0.3397 0.7258 0.4265 1.0
H H15 4 0.3415 0.0439 0.4175 1.0
H H16 4 0.3495 0.5687 0.9538 1.0
H H17 4 0.3665 0.1222 0.6564 1.0
H H18 4 0.3997 0.5265 0.2638 1.0
H H19 4 0.4334 0.1508 0.9783 1.0
H H20 4 0.4542 0.6678 0.8614 1.0
H H21 4 0.4879 0.2438 0.2683 1.0
H H22 4 0.4925 0.5215 0.6108 1.0
C C23 4 0.0944 0.1999 0.7405 1.0
C C24 4 0.1284 0.2048 0.8649 1.0
C C25 4 0.1297 0.5869 0.2041 1.0
C C26 4 0.1358 0.0352 0.1821 1.0
C C27 4 0.1407 0.6268 0.1059 1.0
C C28 4 0.1856 0.1755 0.7035 1.0
C C29 4 0.2028 0.6238 0.3218 1.0
C C30 4 0.2263 0.7035 0.1269 1.0
C C31 4 0.2299 0.5440 0.7668 1.0
C C32 4 0.2553 0.1857 0.9543 1.0
C C33 4 0.2900 0.7014 0.3450 1.0
C C34 4 0.2920 0.5162 0.9037 1.0
C C35 4 0.3028 0.7423 0.2461 1.0
C C36 4 0.3143 0.1550 0.7917 1.0
C C37 4 0.3272 0.5727 0.7197 1.0
C C38 4 0.3469 0.1622 0.9170 1.0
C C39 4 0.3972 0.6737 0.7700 1.0
C C40 4 0.4124 0.1247 0.7489 1.0
C C41 4 0.4271 0.0056 0.2372 1.0
C C42 4 0.4696 0.0224 0.7980 1.0
N N43 4 0.4798 0.6941 0.7114 1.0
O O44 4 0.4214 0.0892 0.2696 1.0
]
|
[0.146,0.259,0.347,0.31,0.259,0.414,0.175,0.096,0.193,0.243,0.383,0.263,0.327,0.293,0.301,0.548,0.512,0.459,0.299,0.531,1.0,0.3,0.179,0.147,0.146,0.14,0.139,0.118,0.116,0.112,0.109,0.103,0.088,0.078,0.076,0.073,0.065,0.063,0.062,0.061]
|
COD
|
2018693
|
C18H21N3O2
|
data_[H84C72N12O8]
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 [14.8338]
_cell_length_b [12.4571]
_cell_length_c [9.2935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C18N3O2]
_chemical_formula_sum '[H84 C72 N12 O8]'
_cell_volume [1697.6092]
_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
[
H H0 4 0.0004 0.0167 0.7185 1.0
H H1 4 0.0278 0.7475 0.3974 1.0
H H2 4 0.1137 0.1799 0.0788 1.0
H H3 4 0.1167 0.5743 0.2421 1.0
H H4 4 0.1182 0.0796 0.5935 1.0
H H5 4 0.1399 0.5870 0.7579 1.0
H H6 4 0.1835 0.5109 0.0435 1.0
H H7 4 0.1905 0.7316 0.9772 1.0
H H8 4 0.2170 0.0675 0.0902 1.0
H H9 4 0.2250 0.5667 0.2859 1.0
H H10 4 0.2264 0.0888 0.6387 1.0
H H11 4 0.2485 0.2271 0.9662 1.0
H H12 4 0.2786 0.0014 0.9944 1.0
H H13 4 0.2960 0.6190 0.7970 1.0
H H14 4 0.3138 0.1597 0.8778 1.0
H H15 4 0.3387 0.7028 0.0500 1.0
H H16 4 0.3397 0.1740 0.0502 1.0
H H17 4 0.3771 0.1027 0.4933 1.0
H H18 4 0.4148 0.5990 0.6643 1.0
H H19 4 0.4618 0.5040 0.3808 1.0
H H20 4 0.4967 0.7026 0.0482 1.0
C C21 4 0.0046 0.5639 0.7029 1.0
C C22 4 0.0222 0.7011 0.4766 1.0
C C23 4 0.0624 0.1599 0.0101 1.0
C C24 4 0.0741 0.0888 0.8967 1.0
C C25 4 0.0884 0.6062 0.6890 1.0
C C26 4 0.0998 0.6768 0.5758 1.0
C C27 4 0.1687 0.5237 0.2606 1.0
C C28 4 0.1747 0.0390 0.6217 1.0
C C29 4 0.1853 0.7296 0.5636 1.0
C C30 4 0.2369 0.0635 0.9933 1.0
C C31 4 0.2894 0.1651 0.9698 1.0
C C32 4 0.3839 0.5080 0.8334 1.0
C C33 4 0.3865 0.6742 0.2546 1.0
C C34 4 0.4104 0.0821 0.4181 1.0
C C35 4 0.4324 0.5374 0.7221 1.0
C C36 4 0.4660 0.6133 0.2188 1.0
C C37 4 0.4851 0.1418 0.3928 1.0
C C38 4 0.4940 0.5235 0.3038 1.0
N N39 4 0.1569 0.0440 0.8843 1.0
N N40 4 0.2543 0.7261 0.6647 1.0
N N41 4 0.3295 0.7135 0.1393 1.0
O O42 4 0.3110 0.5654 0.8658 1.0
O O43 4 0.3713 0.6855 0.3811 1.0
]
|
[0.197,0.336,0.271,0.337,0.322,0.133,0.156,0.224,0.208,0.419,0.325,0.362,0.184,0.156,0.261,0.284,0.208,0.287,0.486,0.247,1.0,0.871,0.797,0.695,0.682,0.477,0.472,0.462,0.444,0.44,0.403,0.384,0.355,0.326,0.325,0.309,0.302,0.297,0.287,0.283]
|
COD
|
2206375
|
C16H32Cl2N4O8Zn
|
data_[Zn2H64C32N8Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3230]
_cell_length_b [10.6300]
_cell_length_c [11.0180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH32C16N4(ClO4)2]
_chemical_formula_sum '[Zn2 H64 C32 N8 Cl4 O16]'
_cell_volume [1123.2837]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0299 0.1882 0.8033 1.0
H H2 4 0.0492 0.0529 0.3065 1.0
H H3 4 0.1105 0.1064 0.7351 1.0
H H4 4 0.1377 0.5710 0.8500 1.0
H H5 4 0.1504 0.2265 0.0786 1.0
H H6 4 0.1690 0.5300 0.3980 1.0
H H7 4 0.1872 0.2042 0.4699 1.0
H H8 4 0.3016 0.2221 0.6097 1.0
H H9 4 0.3197 0.1974 0.8585 1.0
H H10 4 0.3527 0.5949 0.8837 1.0
H H11 4 0.3575 0.5480 0.5865 1.0
H H12 4 0.3613 0.0506 0.4084 1.0
H H13 4 0.3775 0.0601 0.8917 1.0
H H14 4 0.4297 0.0705 0.1665 1.0
H H15 4 0.4485 0.1709 0.9870 1.0
H H16 4 0.4655 0.5147 0.8548 1.0
C C17 4 0.0553 0.1030 0.7897 1.0
C C18 4 0.0735 0.5258 0.7756 1.0
C C19 4 0.2218 0.2404 0.0438 1.0
C C20 4 0.2633 0.1156 0.0014 1.0
C C21 4 0.2719 0.0060 0.2161 1.0
C C22 4 0.3397 0.0322 0.1193 1.0
C C23 4 0.3614 0.1381 0.9278 1.0
C C24 4 0.3718 0.5151 0.8530 1.0
N N25 4 0.1370 0.0440 0.9167 1.0
N N26 4 0.1395 0.5006 0.6803 1.0
Cl Cl27 4 0.2434 0.6668 0.1490 1.0
O O28 4 0.1423 0.7351 0.0451 1.0
O O29 4 0.2126 0.6791 0.2643 1.0
O O30 4 0.2452 0.5376 0.1160 1.0
O O31 4 0.3757 0.7207 0.1711 1.0
]
|
[0.301,0.181,0.508,0.217,0.374,0.205,0.367,0.44,0.425,0.418,0.102,0.214,0.303,0.185,0.546,0.525,0.494,0.133,0.584,0.621,1.0,0.523,0.522,0.446,0.421,0.388,0.379,0.375,0.306,0.293,0.284,0.28,0.274,0.274,0.264,0.261,0.259,0.234,0.227,0.215]
|
COD
|
2208310
|
C18H10N2O
|
data_[H80C144N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.1630]
_cell_length_b [29.3272]
_cell_length_c [11.4360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C18N2O]
_chemical_formula_sum '[H80 C144 N16 O8]'
_cell_volume [2737.7548]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0148 0.6925 0.1966 1.0
H H1 8 0.0155 0.1202 0.2326 1.0
H H2 8 0.0727 0.0922 0.7410 1.0
H H3 8 0.0924 0.1997 0.9934 1.0
H H4 8 0.1070 0.5769 0.0718 1.0
H H5 8 0.1128 0.5985 0.4381 1.0
H H6 8 0.1224 0.2284 0.5635 1.0
H H7 8 0.1274 0.7288 0.7165 1.0
H H8 8 0.1383 0.6475 0.9858 1.0
H H9 8 0.2312 0.1485 0.5422 1.0
C C10 8 0.0482 0.6412 0.3081 1.0
C C11 8 0.0654 0.6843 0.2664 1.0
C C12 8 0.0759 0.0073 0.8092 1.0
C C13 8 0.1251 0.6282 0.4112 1.0
C C14 8 0.1372 0.0889 0.8075 1.0
C C15 8 0.1541 0.2208 0.9518 1.0
C C16 8 0.1566 0.0467 0.8587 1.0
C C17 8 0.1588 0.7164 0.3276 1.0
C C18 8 0.1712 0.5799 0.0051 1.0
C C19 8 0.1721 0.2364 0.4933 1.0
C C20 8 0.1783 0.7380 0.7853 1.0
C C21 8 0.1900 0.6221 0.9540 1.0
C C22 8 0.2145 0.1264 0.8559 1.0
C C23 8 0.2177 0.6579 0.4736 1.0
C C24 8 0.2242 0.0026 0.5093 1.0
C C25 8 0.2275 0.2083 0.8473 1.0
C C26 8 0.2363 0.7040 0.4327 1.0
C C27 8 0.2474 0.5419 0.9578 1.0
N N28 8 0.0097 0.5234 0.2701 1.0
N N29 8 0.2070 0.0378 0.5505 1.0
O O30 8 0.1933 0.1662 0.7951 1.0
]
|
[0.138,0.242,0.251,0.363,0.259,0.134,0.179,0.3,0.37,0.306,0.221,0.349,0.175,0.505,0.54,0.51,0.298,0.949,0.439,0.733,1.0,0.797,0.552,0.411,0.39,0.382,0.349,0.343,0.264,0.253,0.251,0.234,0.228,0.211,0.204,0.198,0.197,0.193,0.187,0.183]
|
COD
|
2217806
|
C19H26O2
|
data_[H104C76O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [24.8180]
_cell_length_b [9.4674]
_cell_length_c [7.0105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C19O2]
_chemical_formula_sum '[H104 C76 O8]'
_cell_volume [1638.7710]
_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 0.0232 0.6049 0.3279 1.0
H H1 4 0.0286 0.1522 0.8500 1.0
H H2 4 0.0405 0.5994 0.1190 1.0
H H3 4 0.0473 0.1642 0.6436 1.0
H H4 4 0.0725 0.6951 0.2741 1.0
H H5 4 0.0801 0.5065 0.5967 1.0
H H6 4 0.0821 0.2328 0.8184 1.0
H H7 4 0.1253 0.6536 0.0310 1.0
H H8 4 0.1315 0.0840 0.0670 1.0
H H9 4 0.1332 0.5808 0.5458 1.0
H H10 4 0.1754 0.1944 0.8199 1.0
H H11 4 0.2002 0.6450 0.8649 1.0
H H12 4 0.2501 0.0128 0.1175 1.0
H H13 4 0.2501 0.2039 0.6543 1.0
H H14 4 0.2737 0.6290 0.7038 1.0
H H15 4 0.2949 0.6096 0.3377 1.0
H H16 4 0.3291 0.7146 0.4742 1.0
H H17 4 0.3296 0.0828 0.0249 1.0
H H18 4 0.3321 0.1186 0.5967 1.0
H H19 4 0.3583 0.6084 0.3473 1.0
H H20 4 0.3818 0.6204 0.7818 1.0
H H21 4 0.3872 0.1788 0.3215 1.0
H H22 4 0.4288 0.1292 0.6361 1.0
H H23 4 0.4325 0.5299 0.0768 1.0
H H24 4 0.4649 0.0851 0.4748 1.0
H H25 4 0.4875 0.6225 0.5606 1.0
C C26 4 0.0534 0.6074 0.2524 1.0
C C27 4 0.0594 0.1543 0.7774 1.0
C C28 4 0.0916 0.0155 0.8099 1.0
C C29 4 0.1109 0.0018 0.0252 1.0
C C30 4 0.1407 0.0188 0.6952 1.0
C C31 4 0.1502 0.5810 0.0570 1.0
C C32 4 0.1800 0.1256 0.7283 1.0
C C33 4 0.1956 0.5761 0.9565 1.0
C C34 4 0.2253 0.1312 0.6286 1.0
C C35 4 0.2346 0.0299 0.4897 1.0
C C36 4 0.2810 0.5288 0.6930 1.0
C C37 4 0.2842 0.0325 0.3859 1.0
C C38 4 0.3279 0.6213 0.4201 1.0
C C39 4 0.3303 0.5119 0.5815 1.0
C C40 4 0.3318 0.0833 0.4728 1.0
C C41 4 0.3822 0.5270 0.7216 1.0
C C42 4 0.3838 0.0859 0.3808 1.0
C C43 4 0.4320 0.0657 0.5310 1.0
C C44 4 0.4325 0.5160 0.6182 1.0
O O45 4 0.4463 0.0929 0.0431 1.0
O O46 4 0.4601 0.6355 0.6148 1.0
]
|
[0.208,0.309,0.169,0.36,0.938,0.598,0.58,0.346,0.76,0.321,0.679,0.65,0.441,0.477,0.353,0.751,0.487,0.446,0.84,0.624,1.0,0.679,0.179,0.123,0.119,0.112,0.111,0.102,0.101,0.085,0.076,0.073,0.071,0.068,0.067,0.062,0.058,0.057,0.053,0.052]
|
COD
|
2224020
|
C16H14N8
|
data_[H56C64N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.3088]
_cell_length_b [11.2802]
_cell_length_c [16.5187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7(C2N)4]
_chemical_formula_sum '[H56 C64 N32]'
_cell_volume [1548.2139]
_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 0.0301 0.7692 0.5867 1.0
H H1 4 0.0445 0.5047 0.8487 1.0
H H2 4 0.0471 0.2811 0.6101 1.0
H H3 4 0.0714 0.0764 0.1140 1.0
H H4 4 0.0730 0.7285 0.4493 1.0
H H5 4 0.1026 0.3691 0.3969 1.0
H H6 4 0.1356 0.4115 0.0915 1.0
H H7 4 0.1387 0.9869 0.3305 1.0
H H8 4 0.1572 0.1583 0.8394 1.0
H H9 4 0.1959 0.9751 0.7226 1.0
H H10 4 0.2144 0.6909 0.1830 1.0
H H11 4 0.2155 0.5804 0.3026 1.0
H H12 4 0.2171 0.8160 0.9144 1.0
H H13 4 0.2469 0.0380 0.5393 1.0
C C14 4 0.0025 0.1830 0.0206 1.0
C C15 4 0.0281 0.2072 0.9390 1.0
C C16 4 0.0446 0.4586 0.8006 1.0
C C17 4 0.0459 0.3257 0.6589 1.0
C C18 4 0.0852 0.3352 0.3450 1.0
C C19 4 0.0875 0.0923 0.0581 1.0
C C20 4 0.0977 0.8739 0.8131 1.0
C C21 4 0.0984 0.9413 0.7419 1.0
C C22 4 0.1165 0.4845 0.0645 1.0
C C23 4 0.1388 0.1407 0.8949 1.0
C C24 4 0.1654 0.0288 0.3821 1.0
C C25 4 0.1876 0.4086 0.7730 1.0
C C26 4 0.1880 0.3427 0.7021 1.0
C C27 4 0.1962 0.0248 0.0138 1.0
C C28 4 0.2224 0.0487 0.9318 1.0
C C29 4 0.2495 0.8535 0.8620 1.0
N N30 4 0.0009 0.3839 0.2859 1.0
N N31 4 0.0011 0.6476 0.0244 1.0
N N32 4 0.0092 0.3050 0.2231 1.0
N N33 4 0.0154 0.0521 0.4269 1.0
N N34 4 0.0935 0.2125 0.2428 1.0
N N35 4 0.1402 0.6368 0.9893 1.0
N N36 4 0.1423 0.2302 0.3199 1.0
N N37 4 0.2153 0.5355 0.0127 1.0
]
|
[0.243,0.278,0.239,0.253,0.298,0.237,0.148,0.168,0.357,0.184,0.199,0.296,0.245,0.514,0.212,0.341,0.323,0.295,0.255,0.551,1.0,0.624,0.439,0.426,0.326,0.322,0.318,0.309,0.28,0.279,0.277,0.276,0.264,0.26,0.258,0.236,0.217,0.213,0.211,0.211]
|
COD
|
2016272
|
C14H19NO2Si
|
data_[Si4H76C56N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.5798]
_cell_length_b [9.9284]
_cell_length_c [13.7788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SiH19C14NO2]
_chemical_formula_sum '[Si4 H76 C56 N4 O8]'
_cell_volume [1310.5304]
_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
[
Si Si0 4 0.1302 0.0678 0.9207 1.0
H H1 4 0.0015 0.0170 0.4079 1.0
H H2 4 0.0107 0.4972 0.8355 1.0
H H3 4 0.0164 0.2510 0.7482 1.0
H H4 4 0.0378 0.7554 0.0379 1.0
H H5 4 0.0445 0.4924 0.2570 1.0
H H6 4 0.0626 0.8994 0.0884 1.0
H H7 4 0.0634 0.0245 0.5623 1.0
H H8 4 0.0957 0.5684 0.9214 1.0
H H9 4 0.0970 0.6176 0.5109 1.0
H H10 4 0.1157 0.5643 0.6203 1.0
H H11 4 0.1198 0.3465 0.5741 1.0
H H12 4 0.1304 0.3700 0.7575 1.0
H H13 4 0.1566 0.8245 0.8958 1.0
H H14 4 0.1636 0.3003 0.3121 1.0
H H15 4 0.1665 0.4076 0.4712 1.0
H H16 4 0.1858 0.7803 0.2642 1.0
H H17 4 0.2157 0.1540 0.6826 1.0
H H18 4 0.2371 0.1360 0.2032 1.0
H H19 4 0.2443 0.1286 0.4843 1.0
C C20 4 0.0247 0.5006 0.9059 1.0
C C21 4 0.0448 0.8535 0.0259 1.0
C C22 4 0.0473 0.4396 0.1142 1.0
C C23 4 0.0645 0.5501 0.5587 1.0
C C24 4 0.0724 0.3649 0.9415 1.0
C C25 4 0.0741 0.4254 0.2123 1.0
C C26 4 0.0905 0.3424 0.0463 1.0
C C27 4 0.0909 0.4063 0.5202 1.0
C C28 4 0.1063 0.2774 0.7781 1.0
C C29 4 0.1451 0.3110 0.2448 1.0
C C30 4 0.1626 0.2274 0.0805 1.0
C C31 4 0.1630 0.8833 0.9537 1.0
C C32 4 0.1889 0.2132 0.1800 1.0
C C33 4 0.2218 0.1784 0.7521 1.0
N N34 4 0.1008 0.2663 0.8839 1.0
O O35 4 0.2050 0.0617 0.8108 1.0
O O36 4 0.2126 0.1294 0.0216 1.0
]
|
[0.229,0.218,0.326,0.122,0.334,0.436,0.334,0.143,0.224,0.428,0.238,0.556,0.174,0.378,0.805,0.211,0.378,0.5,0.417,0.459,1.0,0.912,0.473,0.325,0.26,0.258,0.253,0.233,0.219,0.217,0.216,0.2,0.193,0.189,0.189,0.186,0.182,0.177,0.173,0.173]
|
COD
|
2234565
|
C18H18N8NiO4
|
data_[Ni4H72C72N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7030]
_cell_length_b [17.8780]
_cell_length_c [8.9290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH18C18(N2O)4]
_chemical_formula_sum '[Ni4 H72 C72 N32 O16]'
_cell_volume [2418.1977]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.1940 0.7500 1.0
H H1 8 0.0768 0.0906 0.2969 1.0
H H2 8 0.0935 0.2214 0.3020 1.0
H H3 8 0.1064 0.3052 0.6187 1.0
H H4 8 0.1189 0.3044 0.2856 1.0
H H5 8 0.1424 0.0290 0.3324 1.0
H H6 8 0.1887 0.2405 0.3202 1.0
H H7 8 0.2178 0.0902 0.9891 1.0
H H8 8 0.2189 0.3903 0.7290 1.0
H H9 8 0.2302 0.3450 0.1731 1.0
C C10 8 0.0651 0.1106 0.5661 1.0
C C11 8 0.0976 0.2424 0.0825 1.0
C C12 8 0.1208 0.0555 0.5194 1.0
C C13 8 0.1273 0.2531 0.2638 1.0
C C14 8 0.1314 0.3133 0.7321 1.0
C C15 8 0.1359 0.2873 0.9885 1.0
C C16 8 0.1990 0.3644 0.7970 1.0
C C17 8 0.2050 0.3376 0.0594 1.0
C C18 8 0.2360 0.3759 0.9635 1.0
N N19 8 0.0051 0.1492 0.4423 1.0
N N20 8 0.0383 0.1960 0.9922 1.0
N N21 8 0.0999 0.2749 0.8236 1.0
N N22 8 0.1124 0.0587 0.3647 1.0
O O23 8 0.0813 0.1144 0.7167 1.0
O O24 8 0.1696 0.0121 0.6243 1.0
]
|
[0.521,0.368,0.776,0.378,0.922,0.17,0.596,0.497,0.352,0.632,0.351,0.711,0.425,0.344,0.933,0.875,0.411,0.562,0.502,0.358,1.0,0.555,0.415,0.364,0.352,0.317,0.316,0.276,0.274,0.266,0.234,0.196,0.184,0.182,0.182,0.18,0.158,0.148,0.139,0.136]
|
COD
|
2240875
|
C14H11NO7
|
data_[H44C56N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [29.3465]
_cell_length_b [12.2113]
_cell_length_c [3.6206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H11C14NO7]
_chemical_formula_sum '[H44 C56 N4 O28]'
_cell_volume [1297.4743]
_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 0.0019 0.3751 0.8261 1.0
H H1 4 0.0380 0.0638 0.5628 1.0
H H2 4 0.0611 0.5980 0.9870 1.0
H H3 4 0.0703 0.9330 0.9170 1.0
H H4 4 0.1321 0.6933 0.4843 1.0
H H5 4 0.1341 0.2795 0.9056 1.0
H H6 4 0.1550 0.8650 0.6660 1.0
H H7 4 0.1799 0.5433 0.5444 1.0
H H8 4 0.2112 0.0620 0.4050 1.0
H H9 4 0.2218 0.2481 0.4424 1.0
H H10 4 0.2277 0.8929 0.8741 1.0
C C11 4 0.0129 0.2157 0.6846 1.0
C C12 4 0.0246 0.3202 0.8012 1.0
C C13 4 0.0356 0.8101 0.0860 1.0
C C14 4 0.0462 0.1349 0.6462 1.0
C C15 4 0.0702 0.3441 0.8820 1.0
C C16 4 0.0842 0.4564 0.9953 1.0
C C17 4 0.0915 0.1587 0.7304 1.0
C C18 4 0.1033 0.2632 0.8480 1.0
C C19 4 0.1279 0.0732 0.6782 1.0
C C20 4 0.1620 0.7029 0.5796 1.0
C C21 4 0.1900 0.6141 0.6159 1.0
C C22 4 0.2185 0.8208 0.8095 1.0
C C23 4 0.2340 0.6293 0.7608 1.0
C C24 4 0.2482 0.7355 0.8521 1.0
N N25 4 0.1762 0.8037 0.6767 1.0
O O26 4 0.0418 0.9133 0.0070 1.0
O O27 4 0.0534 0.5313 0.8992 1.0
O O28 4 0.0661 0.7418 0.0787 1.0
O O29 4 0.1171 0.9730 0.7027 1.0
O O30 4 0.1193 0.4772 0.1519 1.0
O O31 4 0.1672 0.1074 0.6111 1.0
O O32 4 0.2400 0.0416 0.3072 1.0
]
|
[0.567,0.567,0.561,0.561,0.32,0.32,0.887,0.887,0.067,0.067,0.318,0.583,0.41,0.66,0.66,0.41,0.902,0.963,0.287,0.287,1.0,0.999,0.95,0.937,0.424,0.42,0.393,0.389,0.2,0.192,0.185,0.178,0.156,0.153,0.152,0.152,0.133,0.133,0.129,0.127]
|
COD
|
2011161
|
C38H42
|
data_[H84C76]
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 [8.9944]
_cell_length_b [16.2570]
_cell_length_c [10.5190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C19]
_chemical_formula_sum '[H84 C76]'
_cell_volume [1498.2026]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0020 0.6440 0.6660 1
H H1 4 0.0110 0.6870 0.1600 1
H H2 4 0.0140 0.0574 0.2010 1
H H3 4 0.0270 0.6140 0.8180 1
H H4 4 0.0920 0.1840 0.7500 1
H H5 4 0.0940 0.5570 0.0810 1
H H6 4 0.1310 0.7490 0.8800 1
H H7 4 0.1400 0.7320 0.1090 1
H H8 4 0.1830 0.0750 0.4810 1
H H9 4 0.2040 0.2070 0.0750 1
H H10 4 0.2100 0.0030 0.1700 1
H H11 4 0.2290 0.6080 0.0320 1
H H12 4 0.2320 0.7010 0.8160 1
H H13 4 0.2910 0.0350 0.7120 1
H H14 4 0.2980 0.2480 0.2930 1
H H15 4 0.3170 0.0200 0.4410 1
H H16 4 0.3500 0.1350 0.9500 1
H H17 4 0.3590 0.1010 0.5260 1
H H18 4 0.4200 0.5150 0.1630 1
H H19 4 0.4300 0.5610 0.6380 1
H H20 4 0.4410 0.7170 0.1110 1
C C21 4 0.0099 0.6603 0.7597 1
C C22 4 0.0703 0.5200 0.4883 1
C C23 4 0.0735 0.5561 0.3685 1
C C24 4 0.1205 0.7089 0.1883 1
C C25 4 0.1319 0.7255 0.7916 1
C C26 4 0.2045 0.5928 0.3486 1
C C27 4 0.2046 0.5232 0.5859 1
C C28 4 0.2101 0.5747 0.1101 1
C C29 4 0.2295 0.6351 0.2261 1
C C30 4 0.2920 0.0557 0.5129 1
C C31 4 0.3039 0.1949 0.1131 1
C C32 4 0.3093 0.0019 0.6329 1
C C33 4 0.3362 0.5605 0.5674 1
C C34 4 0.3370 0.5954 0.4481 1
C C35 4 0.3634 0.2179 0.2406 1
C C36 4 0.3924 0.1543 0.0416 1
C C37 4 0.3957 0.6621 0.2708 1
C C38 4 0.4560 0.6381 0.3991 1
C C39 4 0.4857 0.7023 0.2005 1
]
|
[0.435,0.228,0.202,0.165,0.335,0.449,0.34,0.265,0.546,0.252,0.113,0.256,0.535,0.428,0.163,0.34,0.33,0.362,0.174,0.204,1.0,0.781,0.651,0.575,0.504,0.499,0.48,0.473,0.444,0.435,0.424,0.42,0.416,0.406,0.391,0.38,0.376,0.369,0.358,0.356]
|
COD
|
2234069
|
C13H11N3O2
|
data_[H88C104N24O16]
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 [24.9655]
_cell_length_b [3.8349]
_cell_length_c [26.7584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C13N3O2]
_chemical_formula_sum '[H88 C104 N24 O16]'
_cell_volume [2312.5231]
_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 0.0242 0.2701 0.0539 1.0
H H1 8 0.0299 0.4145 0.1907 1.0
H H2 8 0.0873 0.0182 0.2993 1.0
H H3 8 0.1121 0.4913 0.0709 1.0
H H4 8 0.1126 0.3314 0.8311 1.0
H H5 8 0.1501 0.0121 0.3497 1.0
H H6 8 0.1619 0.2736 0.7546 1.0
H H7 8 0.1726 0.3233 0.9945 1.0
H H8 8 0.1756 0.4241 0.9390 1.0
H H9 8 0.1988 0.0594 0.9661 1.0
H H10 8 0.2262 0.1285 0.7173 1.0
C C11 8 0.0217 0.1631 0.4057 1.0
C C12 8 0.0266 0.2877 0.0895 1.0
C C13 8 0.0732 0.0110 0.4523 1.0
C C14 8 0.0815 0.5561 0.6293 1.0
C C15 8 0.0833 0.0046 0.8727 1.0
C C16 8 0.0974 0.4862 0.6858 1.0
C C17 8 0.1107 0.0833 0.8349 1.0
C C18 8 0.1217 0.5365 0.1080 1.0
C C19 8 0.1517 0.3234 0.7176 1.0
C C20 8 0.1694 0.2365 0.9597 1.0
C C21 8 0.1755 0.3067 0.6403 1.0
C C22 8 0.1902 0.2356 0.6954 1.0
C C23 8 0.2162 0.2164 0.6168 1.0
N N24 8 0.0315 0.1438 0.3581 1.0
N N25 8 0.1103 0.0881 0.9282 1.0
N N26 8 0.2492 0.1456 0.5990 1.0
O O27 8 0.0647 0.4362 0.2129 1.0
O O28 8 0.0839 0.9765 0.5009 1.0
]
|
[0.825,0.869,0.267,0.825,0.574,0.163,0.28,0.661,0.549,0.879,0.616,0.534,0.862,0.413,0.786,0.535,0.719,0.968,0.439,0.598,1.0,0.944,0.83,0.83,0.587,0.502,0.349,0.317,0.272,0.26,0.227,0.216,0.16,0.121,0.116,0.114,0.1,0.099,0.098,0.094]
|
COD
|
2015875
|
C10H20N2NiO9S2
|
data_[Ni3H60C30S6N6O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [11.3363]
_cell_length_b [11.3363]
_cell_length_c [11.1523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [NiH20C10S2N2O9]
_chemical_formula_sum '[Ni3 H60 C30 S6 N6 O27]'
_cell_volume [1241.1885]
_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
[
Ni Ni0 3 0.0000 0.6068 0.1667 1.0
H H1 6 0.0670 0.6130 0.4072 1.0
H H2 6 0.0849 0.2818 0.4966 1.0
H H3 6 0.0850 0.8818 0.5048 1.0
H H4 6 0.1061 0.8138 0.9052 1.0
H H5 6 0.1530 0.7260 0.3460 1.0
H H6 6 0.1730 0.5240 0.8857 1.0
H H7 6 0.1807 0.4917 0.2349 1.0
H H8 6 0.2090 0.6490 0.0550 1.0
H H9 6 0.2440 0.7320 0.6143 1.0
H H10 6 0.2580 0.5270 0.4753 1.0
C C11 6 0.0380 0.1195 0.8360 1.0
C C12 6 0.0851 0.1999 0.4979 1.0
C C13 6 0.1053 0.4127 0.2066 1.0
C C14 6 0.1099 0.2930 0.2089 1.0
C C15 3 0.0000 0.0435 0.1667 1.0
C C16 3 0.0000 0.1750 0.1667 1.0
S S17 6 0.0117 0.4518 0.6417 0.5
S S18 6 0.0118 0.6146 0.7066 0.5
N N19 3 0.0000 0.4214 0.1667 1.0
N N20 3 0.0000 0.7946 0.1667 1.0
O O21 6 0.0547 0.4769 0.5168 0.5
O O22 6 0.0791 0.6516 0.3398 1.0
O O23 6 0.1065 0.4273 0.7127 0.5
O O24 6 0.1256 0.4590 0.6800 0.5
O O25 6 0.1959 0.6991 0.1020 1.0
O O26 6 0.2464 0.5701 0.9253 1.0
]
|
[0.303,0.281,0.624,0.201,0.468,0.266,0.68,0.481,0.456,0.99,0.477,0.321,0.365,0.352,0.766,0.546,0.454,0.761,0.726,0.362,1.0,0.992,0.968,0.905,0.874,0.793,0.759,0.736,0.693,0.676,0.594,0.493,0.478,0.476,0.473,0.469,0.466,0.459,0.458,0.448]
|
COD
|
2210722
|
C20H24Cl2N4Na2O16
|
data_[Na2H24C20N4Cl2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [6.5565]
_cell_length_b [9.9647]
_cell_length_c [12.4108]
_cell_angle_alpha [73.8820]
_cell_angle_beta [81.4730]
_cell_angle_gamma [74.0580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH12C10N2ClO8]
_chemical_formula_sum '[Na2 H24 C20 N4 Cl2 O16]'
_cell_volume [746.7299]
_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 0.2826 0.6519 0.9991 1.0
H H1 2 0.0921 0.3809 0.8633 1.0
H H2 2 0.1338 0.2362 0.9153 1.0
H H3 2 0.1804 0.4228 0.5607 1.0
H H4 2 0.2143 0.9241 0.3193 1.0
H H5 2 0.2290 0.0369 0.0831 1.0
H H6 2 0.2584 0.2587 0.4401 1.0
H H7 2 0.2710 0.3651 0.0166 1.0
H H8 2 0.2910 0.6700 0.4397 1.0
H H9 2 0.3087 0.3640 0.1233 1.0
H H10 2 0.3252 0.0067 0.5657 1.0
H H11 2 0.3278 0.9028 0.7996 1.0
H H12 2 0.3888 0.5112 0.3142 1.0
C C13 2 0.2111 0.3229 0.5855 1.0
C C14 2 0.2541 0.2331 0.5183 1.0
C C15 2 0.2547 0.8403 0.2941 1.0
C C16 2 0.2602 0.9405 0.0817 1.0
C C17 2 0.2695 0.1060 0.6956 1.0
C C18 2 0.2829 0.8322 0.1857 1.0
C C19 2 0.2889 0.9996 0.8005 1.0
C C20 2 0.2918 0.0922 0.5884 1.0
C C21 2 0.2980 0.6981 0.3615 1.0
C C22 2 0.3512 0.6113 0.2914 1.0
N N23 2 0.2550 0.0317 0.8953 1.0
N N24 2 0.2814 0.9091 0.9867 1.0
Cl Cl25 2 0.0969 0.6900 0.7337 1.0
O O26 2 0.0027 0.4217 0.2617 0.705
O O27 2 0.0497 0.1969 0.2344 0.705
O O28 2 0.0800 0.5644 0.7073 0.295
O O29 2 0.0858 0.3200 0.9263 1.0
O O30 2 0.1280 0.2250 0.2444 0.295
O O31 2 0.1400 0.7893 0.6273 0.295
O O32 2 0.2152 0.7294 0.6327 0.705
O O33 2 0.2183 0.2482 0.6954 1.0
O O34 2 0.2303 0.6320 0.8262 0.705
O O35 2 0.2820 0.6596 0.7965 0.295
O O36 2 0.3387 0.3966 0.0535 1.0
O O37 2 0.3428 0.6898 0.1816 1.0
]
|
[0.315,0.304,0.326,0.22,0.32,0.208,0.202,0.333,0.219,0.259,0.332,0.231,0.307,0.212,0.624,0.459,0.21,0.543,0.295,0.497,1.0,0.778,0.661,0.441,0.352,0.34,0.326,0.279,0.249,0.247,0.242,0.226,0.224,0.222,0.197,0.19,0.188,0.176,0.17,0.169]
|
COD
|
2229513
|
C22H16O2
|
data_[H64C88O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1831]
_cell_length_b [5.4674]
_cell_length_c [24.6064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C11O]
_chemical_formula_sum '[H64 C88 O8]'
_cell_volume [1575.4967]
_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 0.0404 0.1509 0.2493 1.0
H H1 4 0.0499 0.0790 0.6792 1.0
H H2 4 0.0530 0.6598 0.5402 1.0
H H3 4 0.0673 0.7215 0.4222 1.0
H H4 4 0.0768 0.0854 0.8595 1.0
H H5 4 0.1573 0.5421 0.0056 1.0
H H6 4 0.1662 0.5716 0.5836 1.0
H H7 4 0.1842 0.6311 0.7821 1.0
H H8 4 0.2245 0.1388 0.3811 1.0
H H9 4 0.3410 0.6344 0.7484 1.0
H H10 4 0.3503 0.6918 0.3850 1.0
H H11 4 0.3545 0.0275 0.0296 1.0
H H12 4 0.3593 0.1047 0.8192 1.0
H H13 4 0.3634 0.1675 0.4660 1.0
H H14 4 0.4861 0.6283 0.7160 1.0
H H15 4 0.5000 0.0429 0.5825 1.0
C C16 4 0.1029 0.1481 0.2345 1.0
C C17 4 0.1088 0.1902 0.6928 1.0
C C18 4 0.1268 0.6090 0.4315 1.0
C C19 4 0.1273 0.7128 0.5633 1.0
C C20 4 0.1328 0.0739 0.8938 1.0
C C21 4 0.1896 0.5190 0.7545 1.0
C C22 4 0.1957 0.6870 0.0255 1.0
C C23 4 0.2034 0.1914 0.6706 1.0
C C24 4 0.2084 0.0302 0.6254 1.0
C C25 4 0.2091 0.6262 0.4831 1.0
C C26 4 0.2207 0.2381 0.9066 1.0
C C27 4 0.2832 0.5214 0.7342 1.0
C C28 4 0.2940 0.1431 0.1922 1.0
C C29 4 0.2979 0.0387 0.9955 1.0
C C30 4 0.3012 0.0239 0.6054 1.0
C C31 4 0.3034 0.2210 0.9573 1.0
C C32 4 0.3940 0.1505 0.1707 1.0
C C33 4 0.3987 0.1763 0.6290 1.0
C C34 4 0.4144 0.6809 0.3716 1.0
C C35 4 0.4195 0.5045 0.3318 1.0
C C36 4 0.4876 0.5099 0.6891 1.0
C C37 4 0.4963 0.1612 0.6091 1.0
O O38 4 0.1123 0.6079 0.1029 1.0
O O39 4 0.3067 0.6195 0.0603 1.0
]
|
[0.244,0.202,0.222,0.364,0.387,0.198,0.241,0.336,0.246,0.302,0.402,0.31,0.244,0.401,0.556,0.374,0.419,0.529,0.796,0.45,1.0,0.599,0.53,0.516,0.433,0.402,0.389,0.332,0.326,0.304,0.3,0.292,0.278,0.217,0.214,0.179,0.165,0.157,0.139,0.139]
|
COD
|
2213135
|
C18H18Br4NiO6S2
|
data_[Ni2H36C36S4Br8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9690]
_cell_length_b [12.5470]
_cell_length_c [7.7640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH18C18S2(Br2O3)2]
_chemical_formula_sum '[Ni2 H36 C36 S4 Br8 O12]'
_cell_volume [1256.7607]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0774 0.7203 0.6304 1.0
H H2 4 0.0785 0.0417 0.1040 1.0
H H3 4 0.0926 0.1616 0.0546 1.0
H H4 4 0.1872 0.2273 0.8111 1.0
H H5 4 0.1892 0.0933 0.1239 1.0
H H6 4 0.2317 0.6592 0.5517 1.0
H H7 4 0.2351 0.1572 0.6723 1.0
H H8 4 0.2856 0.1577 0.8645 1.0
H H9 4 0.4443 0.6495 0.8829 1.0
C C10 4 0.0859 0.7103 0.0922 1.0
C C11 4 0.1233 0.0919 0.0554 1.0
C C12 4 0.1830 0.6876 0.0236 1.0
C C13 4 0.2108 0.5837 0.9719 1.0
C C14 4 0.2214 0.1613 0.7913 1.0
C C15 4 0.2516 0.7265 0.5173 1.0
C C16 4 0.3134 0.5737 0.9264 1.0
C C17 4 0.3462 0.7401 0.4619 1.0
C C18 4 0.3785 0.6592 0.9180 1.0
S S19 4 0.1409 0.0535 0.8395 1.0
Br Br20 4 0.3627 0.0637 0.3741 1.0
Br Br21 4 0.4373 0.6231 0.4419 1.0
O O22 4 0.0135 0.6494 0.1063 1.0
O O23 4 0.0365 0.0741 0.7417 1.0
O O24 4 0.1509 0.5014 0.9678 1.0
]
|
[0.285,0.189,0.152,0.317,0.286,0.223,0.157,0.395,0.585,0.668,0.836,0.678,0.279,0.342,0.564,0.286,0.411,0.262,0.586,0.419,1.0,0.79,0.775,0.693,0.587,0.565,0.47,0.431,0.423,0.389,0.369,0.347,0.346,0.34,0.324,0.321,0.321,0.318,0.309,0.308]
|
COD
|
2020790
|
C3H18F6N9V
|
data_[V8H144C24N72F48]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [14.0950]
_cell_length_b [14.0950]
_cell_length_c [14.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [VH18C3(N3F2)3]
_chemical_formula_sum '[V8 H144 C24 N72 F48]'
_cell_volume [2800.2399]
_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
[
V V0 4 0.0000 0.0000 0.0000 1.0
V V1 4 0.0000 0.0000 0.5000 1.0
H H2 24 0.0080 0.2450 0.6170 1.0
H H3 24 0.0130 0.1650 0.1710 1.0
H H4 24 0.0158 0.1110 0.7010 1.0
H H5 24 0.0294 0.1090 0.8040 1.0
H H6 24 0.0380 0.2480 0.3830 1.0
H H7 24 0.0386 0.1640 0.3330 1.0
C C8 24 0.0273 0.2344 0.7511 1.0
N N9 24 0.0165 0.2201 0.1693 1.0
N N10 24 0.0243 0.1407 0.7521 1.0
N N11 24 0.0404 0.2187 0.3311 1.0
F F12 24 0.0203 0.1339 0.5265 1.0
F F13 24 0.0249 0.5278 0.3671 1.0
]
|
[0.243,0.425,0.576,0.431,0.595,0.449,0.38,0.65,0.65,0.516,0.736,0.595,0.472,0.516,0.849,0.407,0.668,0.614,0.289,0.614,1.0,0.833,0.744,0.474,0.421,0.278,0.268,0.258,0.243,0.221,0.218,0.192,0.191,0.183,0.18,0.172,0.17,0.159,0.145,0.143]
|
COD
|
2239431
|
C16H20N4OS2
|
data_[H80C64S8N16O4]
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 [17.4290]
_cell_length_b [16.7480]
_cell_length_c [5.8390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C16S2N4O]
_chemical_formula_sum '[H80 C64 S8 N16 O4]'
_cell_volume [1696.6195]
_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 0.0179 0.6138 0.4719 1.0
H H1 4 0.0371 0.1466 0.4472 1.0
H H2 4 0.0676 0.5523 0.6250 1.0
H H3 4 0.0782 0.2019 0.7991 1.0
H H4 4 0.0790 0.6740 0.8070 1.0
H H5 4 0.0968 0.5333 0.2494 1.0
H H6 4 0.1012 0.7159 0.5824 1.0
H H7 4 0.1121 0.6249 0.2189 1.0
H H8 4 0.1248 0.0819 0.2426 1.0
H H9 4 0.1948 0.6065 0.8455 1.0
H H10 4 0.2025 0.1853 0.9562 1.0
H H11 4 0.2056 0.5216 0.5086 1.0
H H12 4 0.2112 0.6984 0.8281 1.0
H H13 4 0.2299 0.5599 0.2812 1.0
H H14 4 0.2496 0.0641 0.3964 1.0
H H15 4 0.3186 0.1055 0.9688 1.0
H H16 4 0.3216 0.5737 0.6769 1.0
H H17 4 0.3306 0.6653 0.7283 1.0
H H18 4 0.3357 0.0539 0.7561 1.0
H H19 4 0.4319 0.5510 0.5231 1.0
C C20 4 0.0701 0.5994 0.5295 1.0
C C21 4 0.0882 0.1414 0.5077 1.0
C C22 4 0.1063 0.6669 0.6713 1.0
C C23 4 0.1127 0.1733 0.7187 1.0
C C24 4 0.1168 0.5810 0.3278 1.0
C C25 4 0.1403 0.1020 0.3881 1.0
C C26 4 0.1871 0.1636 0.8124 1.0
C C27 4 0.1896 0.6524 0.7439 1.0
C C28 4 0.2006 0.5687 0.4119 1.0
C C29 4 0.2152 0.0916 0.4797 1.0
C C30 4 0.2399 0.1218 0.6947 1.0
C C31 4 0.3136 0.6266 0.6108 1.0
C C32 4 0.3196 0.1063 0.8030 1.0
C C33 4 0.3620 0.6354 0.4097 1.0
C C34 4 0.4357 0.1314 0.5141 1.0
C C35 4 0.4805 0.5945 0.2629 1.0
S S36 4 0.3912 0.1794 0.7305 1.0
S S37 4 0.4769 0.6689 0.0571 1.0
N N38 4 0.2323 0.6380 0.5432 1.0
N N39 4 0.4113 0.0687 0.3972 1.0
N N40 4 0.4258 0.5870 0.4181 1.0
N N41 4 0.4609 0.0468 0.2342 1.0
O O42 4 0.3488 0.6836 0.2571 1.0
]
|
[0.236,0.218,0.396,0.562,0.71,0.755,0.242,0.521,0.361,0.255,0.586,0.544,0.838,0.961,0.21,0.193,0.711,0.747,0.85,0.357,1.0,0.439,0.413,0.233,0.216,0.204,0.202,0.173,0.167,0.149,0.142,0.122,0.111,0.099,0.095,0.082,0.082,0.081,0.08,0.077]
|
COD
|
2240704
|
C18H21N3O2
|
data_[H84C72N12O8]
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 [11.2237]
_cell_length_b [9.4471]
_cell_length_c [15.8785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C18N3O2]
_chemical_formula_sum '[H84 C72 N12 O8]'
_cell_volume [1653.4227]
_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 0.0038 0.6697 0.4397 1.0
H H1 4 0.0083 0.2465 0.9218 1.0
H H2 4 0.0611 0.6117 0.1051 1.0
H H3 4 0.0859 0.1204 0.7000 1.0
H H4 4 0.1009 0.6461 0.3255 1.0
H H5 4 0.1159 0.7440 0.6428 1.0
H H6 4 0.1219 0.0239 0.2380 1.0
H H7 4 0.1340 0.1572 0.7967 1.0
H H8 4 0.1479 0.1216 0.3192 1.0
H H9 4 0.2204 0.0857 0.7423 1.0
H H10 4 0.2349 0.1009 0.6069 1.0
H H11 4 0.2552 0.0443 0.2880 1.0
H H12 4 0.2608 0.5204 0.6484 1.0
H H13 4 0.2913 0.6299 0.0726 1.0
H H14 4 0.3169 0.1271 0.4867 1.0
H H15 4 0.3379 0.5456 0.5258 1.0
H H16 4 0.3912 0.6524 0.9583 1.0
H H17 4 0.4011 0.0473 0.8982 1.0
H H18 4 0.4374 0.6362 0.8169 1.0
H H19 4 0.4788 0.1137 0.7921 1.0
H H20 4 0.4793 0.7237 0.3679 1.0
C C21 4 0.0703 0.7103 0.0930 1.0
C C22 4 0.0816 0.7062 0.4436 1.0
C C23 4 0.1366 0.7254 0.0189 1.0
C C24 4 0.1396 0.6913 0.3752 1.0
C C25 4 0.1550 0.1517 0.7409 1.0
C C26 4 0.1782 0.0898 0.2698 1.0
C C27 4 0.2396 0.1930 0.1431 1.0
C C28 4 0.2524 0.6747 0.0228 1.0
C C29 4 0.2554 0.7438 0.3807 1.0
C C30 4 0.2569 0.1908 0.5915 1.0
C C31 4 0.2715 0.0593 0.1162 1.0
C C32 4 0.3056 0.2065 0.5188 1.0
C C33 4 0.3132 0.6882 0.9545 1.0
C C34 4 0.3185 0.0445 0.0426 1.0
C C35 4 0.3382 0.1606 0.9923 1.0
C C36 4 0.3933 0.1391 0.9175 1.0
C C37 4 0.4301 0.7385 0.8159 1.0
C C38 4 0.4709 0.7017 0.2378 1.0
N N39 4 0.1925 0.2095 0.2162 1.0
N N40 4 0.4312 0.2414 0.8775 1.0
N N41 4 0.4800 0.2013 0.8071 1.0
O O42 4 0.3072 0.7207 0.3097 1.0
O O43 4 0.4600 0.5757 0.2195 1.0
]
|
[0.269,0.34,0.179,0.244,0.209,0.104,0.26,0.304,0.708,0.337,0.34,0.289,0.355,0.318,0.587,0.168,0.291,0.36,0.535,0.226,1.0,0.729,0.593,0.195,0.117,0.102,0.094,0.078,0.057,0.053,0.053,0.052,0.049,0.047,0.044,0.044,0.043,0.04,0.039,0.037]
|
COD
|
2214324
|
C12H26Br2N2O4Pt
|
data_[H104Pt4C48Br8N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
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 [21.4190]
_cell_length_b [8.1405]
_cell_length_c [12.1530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H26PtC12Br2(NO2)2]
_chemical_formula_sum '[H104 Pt4 C48 Br8 N8 O16]'
_cell_volume [1857.7960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0018 0.2055 0.1436 1.0
H H1 8 0.0018 0.2864 0.9118 1.0
H H2 8 0.0372 0.4820 0.3589 1.0
H H3 8 0.0423 0.0749 0.4623 1.0
H H4 8 0.0753 0.4149 0.7970 1.0
H H5 8 0.0782 0.1666 0.3921 1.0
H H6 8 0.1055 0.1461 0.0376 1.0
H H7 8 0.1416 0.2462 0.9715 1.0
H H8 8 0.1848 0.4003 0.7529 1.0
H H9 8 0.1857 0.3779 0.3738 1.0
H H10 8 0.2354 0.1649 0.5954 1.0
H H11 8 0.2357 0.0599 0.2147 1.0
H H12 8 0.2488 0.4995 0.4565 1.0
Pt Pt13 4 0.0000 0.0624 0.7500 1.0
C C14 8 0.0342 0.1202 0.3827 1.0
C C15 8 0.0342 0.4177 0.8120 1.0
C C16 8 0.1049 0.2510 0.9974 1.0
C C17 8 0.1227 0.3873 0.0917 1.0
C C18 8 0.2193 0.4891 0.7714 1.0
C C19 8 0.2306 0.4233 0.3865 1.0
Br Br20 8 0.1145 0.0604 0.7517 1.0
N N21 8 0.0353 0.2714 0.8859 1.0
O O22 8 0.0801 0.4721 0.1044 1.0
O O23 8 0.1931 0.3978 0.1645 1.0
]
|
[0.48,0.671,0.342,0.444,0.551,0.785,0.627,0.966,0.665,0.809,0.427,0.615,0.517,0.768,0.593,0.585,0.686,0.715,0.505,0.695,1.0,0.629,0.611,0.592,0.547,0.497,0.486,0.448,0.446,0.441,0.424,0.411,0.41,0.401,0.384,0.381,0.378,0.364,0.353,0.347]
|
COD
|
2230560
|
C9H7N8O8
|
data_[H28C36N32O32]
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 [7.4579]
_cell_length_b [9.7870]
_cell_length_c [20.3092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C9(NO)8]
_chemical_formula_sum '[H28 C36 N32 O32]'
_cell_volume [1420.6485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0126 0.2318 0.0258 1.0
H H1 4 0.0355 0.5910 0.6735 1.0
H H2 4 0.0632 0.6359 0.3047 1.0
H H3 4 0.2610 0.6045 0.4820 1.0
H H4 4 0.2664 0.1279 0.0063 1.0
H H5 4 0.3244 0.5975 0.1045 1.0
H H6 4 0.4430 0.6800 0.6270 1.0
C C7 4 0.0083 0.1372 0.0150 1.0
C C8 4 0.0548 0.1088 0.1905 1.0
C C9 4 0.1540 0.5615 0.4892 1.0
C C10 4 0.1571 0.0760 0.0040 1.0
C C11 4 0.2072 0.1907 0.1959 1.0
C C12 4 0.2538 0.1383 0.3853 1.0
C C13 4 0.3437 0.1014 0.1847 1.0
C C14 4 0.4088 0.0510 0.4002 1.0
C C15 4 0.4490 0.6268 0.1096 1.0
N N16 4 0.0653 0.1197 0.3905 1.0
N N17 4 0.1049 0.5172 0.6770 1.0
N N18 4 0.2087 0.1639 0.7056 1.0
N N19 4 0.2837 0.5246 0.6733 1.0
N N20 4 0.2973 0.2379 0.8678 1.0
N N21 4 0.4225 0.5928 0.9176 1.0
N N22 4 0.4598 0.6259 0.3121 1.0
N N23 4 0.4799 0.2480 0.8720 1.0
O O24 4 0.0425 0.0307 0.4295 1.0
O O25 4 0.0567 0.6953 0.1428 1.0
O O26 4 0.0743 0.1147 0.7210 1.0
O O27 4 0.2795 0.6610 0.9033 1.0
O O28 4 0.3388 0.0973 0.6968 1.0
O O29 4 0.3754 0.7140 0.2734 1.0
O O30 4 0.3954 0.5518 0.3483 1.0
O O31 4 0.4202 0.1358 0.5542 1.0
]
|
[0.322,0.276,0.273,0.297,0.544,0.372,0.293,0.201,0.351,0.266,0.202,0.309,0.408,0.518,0.313,0.325,0.362,0.379,0.226,0.341,1.0,0.829,0.814,0.657,0.278,0.278,0.255,0.232,0.201,0.195,0.19,0.189,0.175,0.161,0.121,0.113,0.106,0.106,0.098,0.098]
|
COD
|
2204871
|
C6H8N2S4
|
data_[H16C12S8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3000]
_cell_length_b [7.7370]
_cell_length_c [10.4846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3S2N]
_chemical_formula_sum '[H16 C12 S8 N4]'
_cell_volume [484.8632]
_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 0.1918 0.5473 0.1208 1.0
H H1 4 0.2630 0.5113 0.2764 1.0
H H2 4 0.4346 0.5103 0.8205 1.0
H H3 4 0.4551 0.6688 0.7312 1.0
C C4 4 0.1766 0.1649 0.0550 1.0
C C5 4 0.2477 0.0402 0.6896 1.0
C C6 4 0.4708 0.1064 0.6865 1.0
S S7 4 0.0550 0.2213 0.6594 1.0
S S8 4 0.4263 0.2479 0.5438 1.0
N N9 4 0.1007 0.0247 0.9908 1.0
]
|
[0.236,0.394,0.353,0.296,0.514,0.208,0.325,0.255,0.522,0.523,0.682,0.554,0.332,0.404,0.422,0.582,0.552,0.335,0.253,0.632,1.0,0.588,0.531,0.498,0.423,0.413,0.397,0.348,0.345,0.332,0.328,0.326,0.3,0.296,0.287,0.248,0.236,0.225,0.222,0.206]
|
COD
|
2221851
|
C14H14Cl2Sn
|
data_[Sn4H56C56Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.7710]
_cell_length_b [4.8019]
_cell_length_c [12.0808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH14(C7Cl)2]
_chemical_formula_sum '[Sn4 H56 C56 Cl8]'
_cell_volume [1377.5984]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0075 0.7500 1.0
H H1 8 0.0716 0.2854 0.8816 1.0
H H2 8 0.0942 0.2992 0.7588 1.0
H H3 8 0.0983 0.1044 0.5035 1.0
H H4 8 0.1563 0.0694 0.1938 1.0
H H5 8 0.1654 0.4436 0.5508 1.0
H H6 8 0.2228 0.4111 0.2411 1.0
H H7 8 0.2282 0.4048 0.9204 1.0
C C8 8 0.0785 0.1737 0.8146 1.0
C C9 8 0.1206 0.0502 0.3438 1.0
C C10 8 0.1237 0.1650 0.4499 1.0
C C11 8 0.1580 0.1448 0.2666 1.0
C C12 8 0.1636 0.3673 0.4782 1.0
C C13 8 0.1976 0.3477 0.2947 1.0
C C14 8 0.2007 0.4580 0.4008 1.0
Cl Cl15 8 0.0268 0.3129 0.1128 1.0
]
|
[0.973,0.425,0.647,0.603,0.307,0.973,0.371,0.256,0.634,0.166,0.523,0.425,0.685,0.459,0.932,0.928,0.226,0.709,0.826,0.509,1.0,0.912,0.765,0.723,0.687,0.678,0.653,0.642,0.637,0.591,0.591,0.565,0.564,0.546,0.523,0.49,0.476,0.47,0.457,0.431]
|
COD
|
2228000
|
C18H15ClO3
|
data_[H120C144Cl8O24]
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 [P-42_1c]
_cell_length_a [20.5004]
_cell_length_b [20.5004]
_cell_length_c [7.0241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [H15C18ClO3]
_chemical_formula_sum '[H120 C144 Cl8 O24]'
_cell_volume [2951.9932]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0118 0.4300 0.5690 1.0
H H1 8 0.0126 0.1956 0.9000 1.0
H H2 8 0.0429 0.9449 0.6580 1.0
H H3 8 0.0447 0.9317 0.8750 1.0
H H4 8 0.0503 0.1435 0.5260 1.0
H H5 8 0.0517 0.2509 0.7970 1.0
H H6 8 0.0570 0.5892 0.2850 1.0
H H7 8 0.0664 0.2610 0.1410 1.0
H H8 8 0.0846 0.6528 0.0350 1.0
H H9 8 0.0953 0.1011 0.2630 1.0
H H10 8 0.1019 0.3652 0.6020 1.0
H H11 8 0.1500 0.7539 0.3850 1.0
H H12 8 0.1697 0.1856 0.0560 1.0
H H13 8 0.1708 0.7645 0.0610 1.0
H H14 8 0.1749 0.2050 0.8410 1.0
C C15 8 0.0027 0.6679 0.1855 1.0
C C16 8 0.0092 0.2325 0.8102 1.0
C C17 8 0.0106 0.1632 0.4958 1.0
C C18 8 0.0172 0.7916 0.6208 1.0
C C19 8 0.0182 0.6172 0.3117 1.0
C C20 8 0.0208 0.3960 0.4690 1.0
C C21 8 0.0225 0.8514 0.3275 1.0
C C22 8 0.0418 0.7183 0.8721 1.0
C C23 8 0.0466 0.6784 0.0236 1.0
C C24 8 0.0526 0.2941 0.2215 1.0
C C25 8 0.0582 0.0718 0.2330 1.0
C C26 8 0.0757 0.3581 0.5056 1.0
C C27 8 0.0763 0.7627 0.5763 1.0
C C28 8 0.0836 0.8214 0.2838 1.0
C C29 8 0.0906 0.3077 0.3808 1.0
C C30 8 0.0954 0.7171 0.7270 1.0
C C31 8 0.1104 0.7768 0.4078 1.0
C C32 8 0.1726 0.8117 0.0696 1.0
Cl Cl33 8 0.1584 0.2592 0.4267 1.0
O O34 8 0.0008 0.8934 0.1923 1.0
O O35 8 0.1105 0.8402 0.1142 1.0
O O36 8 0.1454 0.6846 0.7350 1.0
]
|
[0.474,0.474,0.614,0.346,0.346,0.497,0.298,0.497,0.376,0.376,0.241,0.176,0.176,0.198,0.596,0.445,0.238,0.987,0.987,0.243,1.0,0.992,0.97,0.912,0.903,0.827,0.821,0.807,0.668,0.664,0.602,0.549,0.547,0.379,0.368,0.354,0.334,0.312,0.305,0.278]
|
COD
|
2205440
|
C19H18O8
|
data_[H144C152O64]
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 [30.9580]
_cell_length_b [7.9544]
_cell_length_c [14.2630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H18C19O8]
_chemical_formula_sum '[H144 C152 O64]'
_cell_volume [3495.9501]
_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 0.0066 0.3020 0.8728 1.0
H H1 8 0.0533 0.4591 0.7053 1.0
H H2 8 0.0576 0.3434 0.4361 1.0
H H3 8 0.0797 0.4502 0.2899 1.0
H H4 8 0.1034 0.4286 0.7249 1.0
H H5 8 0.1103 0.0178 0.9629 1.0
H H6 8 0.1187 0.1887 0.6217 1.0
H H7 8 0.1321 0.2712 0.0271 1.0
H H8 8 0.1334 0.2035 0.3002 1.0
H H9 8 0.1400 0.4374 0.9722 1.0
H H10 8 0.1448 0.2626 0.9234 1.0
H H11 8 0.1729 0.2713 0.4346 1.0
H H12 8 0.1926 0.3736 0.3550 1.0
H H13 8 0.2130 0.2652 0.1206 1.0
H H14 8 0.2189 0.3309 0.6723 1.0
H H15 8 0.2207 0.3386 0.4504 1.0
H H16 8 0.2399 0.3094 0.8736 1.0
H H17 8 0.2496 0.1332 0.9201 1.0
C C18 8 0.0048 0.0519 0.6285 1.0
C C19 8 0.0126 0.1082 0.3890 1.0
C C20 8 0.0144 0.2557 0.1253 1.0
C C21 8 0.0191 0.1971 0.8856 1.0
C C22 8 0.0564 0.1182 0.4257 1.0
C C23 8 0.0593 0.2241 0.1608 1.0
C C24 8 0.0624 0.1817 0.9195 1.0
C C25 8 0.0739 0.0663 0.1764 1.0
C C26 8 0.0806 0.4899 0.2266 1.0
C C27 8 0.0812 0.0255 0.9399 1.0
C C28 8 0.1192 0.0155 0.2054 1.0
C C29 8 0.1289 0.3247 0.9665 1.0
C C30 8 0.1358 0.1261 0.6660 1.0
C C31 8 0.1448 0.1086 0.2735 1.0
C C32 8 0.1784 0.1749 0.6930 1.0
C C33 8 0.1868 0.0590 0.3007 1.0
C C34 8 0.1989 0.2936 0.4049 1.0
C C35 8 0.2036 0.0826 0.7607 1.0
C C36 8 0.2434 0.2919 0.1290 1.0
O O37 8 0.0000 0.3996 0.1076 1.0
O O38 8 0.0478 0.0712 0.6608 1.0
O O39 8 0.0753 0.2678 0.4476 1.0
O O40 8 0.0842 0.3292 0.9322 1.0
O O41 8 0.0885 0.3535 0.1672 1.0
O O42 8 0.1938 0.3136 0.6511 1.0
O O43 8 0.2143 0.1405 0.3669 1.0
O O44 8 0.2466 0.1293 0.7818 1.0
]
|
[0.315,0.524,0.649,0.256,0.419,0.384,0.128,0.256,0.872,0.41,0.793,0.147,0.315,0.256,0.652,0.419,0.197,0.819,0.396,0.319,1.0,0.973,0.377,0.276,0.181,0.162,0.16,0.16,0.16,0.142,0.141,0.139,0.13,0.129,0.11,0.092,0.09,0.085,0.083,0.079]
|
COD
|
2242369
|
C14H13ClN2OS
|
data_[H52C56S4N8Cl4O4]
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 [4.2194]
_cell_length_b [13.0131]
_cell_length_c [25.1546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C14SN2ClO]
_chemical_formula_sum '[H52 C56 S4 N8 Cl4 O4]'
_cell_volume [1373.8978]
_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 0.1774 0.3093 1.0
H H1 4 0.0297 0.5115 0.4013 0.146
H H2 4 0.0502 0.5651 0.1691 1.0
H H3 4 0.1150 0.1321 0.6017 1.0
H H4 4 0.2138 0.7319 0.5404 1.0
H H5 4 0.2166 0.5975 0.0087 1.0
H H6 4 0.2184 0.6082 0.3332 1.0
H H7 4 0.2373 0.0901 0.0332 0.854
H H8 4 0.3056 0.6443 0.7153 1.0
H H9 4 0.3060 0.2310 0.5344 1.0
H H10 4 0.3108 0.7267 0.7895 1.0
H H11 4 0.3492 0.1261 0.7534 1.0
H H12 4 0.4093 0.5349 0.9190 0.205
H H13 4 0.4488 0.2044 0.8681 0.795
H H14 4 0.5000 0.0418 0.7949 1.0
C C15 4 0.0014 0.0838 0.0994 1.0
C C16 4 0.0767 0.7480 0.3591 1.0
C C17 4 0.0845 0.2045 0.6012 1.0
C C18 4 0.1140 0.6414 0.3602 1.0
C C19 4 0.1222 0.1118 0.3222 1.0
C C20 4 0.1569 0.1304 0.0603 1.0
C C21 4 0.1986 0.2366 0.0613 1.0
C C22 4 0.2073 0.6926 0.8163 1.0
C C23 4 0.2959 0.0634 0.2772 1.0
C C24 4 0.3283 0.7147 0.0596 1.0
C C25 4 0.3289 0.6182 0.0416 1.0
C C26 4 0.3438 0.1322 0.3723 1.0
C C27 4 0.4529 0.5926 0.7320 1.0
C C28 4 0.4774 0.2328 0.3873 0.795
S S29 4 0.4774 0.2328 0.3873 0.205
S S30 4 0.4539 0.0365 0.4176 0.795
C C31 4 0.4539 0.0365 0.4176 0.205
N N32 4 0.1795 0.5945 0.8157 1.0
N N33 4 0.3065 0.5412 0.7751 1.0
Cl Cl34 4 0.0558 0.0469 0.9024 0.854
Cl Cl35 4 0.3163 0.0407 0.0203 0.146
O O36 4 0.4214 0.1183 0.2455 1.0
]
|
[0.297,0.237,0.246,0.333,0.267,0.544,0.317,0.157,0.522,0.302,0.577,0.462,0.612,0.192,0.361,0.282,0.211,0.252,0.515,0.256,1.0,0.749,0.61,0.408,0.289,0.261,0.258,0.224,0.216,0.179,0.178,0.178,0.154,0.145,0.145,0.133,0.133,0.132,0.13,0.129]
|
COD
|
2100343
|
C6H26O8
|
data_[H52C12.0O16.0]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.3080]
_cell_length_b [6.3210]
_cell_length_c [15.7590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [H13C3O4]
_chemical_formula_sum '[H52 C12.0 O16.0]'
_cell_volume [628.3565]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0510 0.3960 0.2770 0.5
H H1 8 0.0571 0.1129 0.1334 0.572
H H2 8 0.0640 0.0660 0.3459 0.5
H H3 8 0.1020 0.5490 0.2230 0.5
H H4 8 0.1090 0.2580 0.3160 0.5
H H5 8 0.1119 0.3097 0.0628 0.428
H H6 8 0.1557 0.7082 0.4403 0.428
H H7 8 0.1703 0.1151 0.1235 0.428
H H8 8 0.1726 0.3126 0.0915 0.572
H H9 8 0.1950 0.1940 0.3886 0.5
H H10 8 0.2201 0.5836 0.4137 0.572
H H11 8 0.2230 0.7460 0.0390 0.286
H H12 8 0.2400 0.7700 0.0370 0.214
H H13 8 0.2430 0.6070 0.1850 0.5
C C14 8 0.1451 0.1607 0.0859 0.572
C C15 8 0.1931 0.1780 0.0673 0.428
C C16 4 0.0260 0.1172 0.0000 0.572
C C17 4 0.1208 0.0259 0.0000 0.428
O O18 4 0.2401 0.8322 0.0000 0.428
O O19 8 0.1568 0.1567 0.3413 1.0
O O20 4 0.0000 0.5000 0.2506 1.0
O O21 4 0.1691 0.7651 0.0000 0.572
]
|
[0.244,0.244,0.352,0.352,0.798,0.501,0.387,0.504,0.449,0.505,0.516,0.516,0.338,0.339,0.442,0.254,0.436,0.436,0.336,0.489,1.0,0.957,0.909,0.901,0.833,0.752,0.657,0.623,0.616,0.593,0.581,0.578,0.535,0.524,0.507,0.492,0.461,0.443,0.308,0.28]
|
COD
|
2225609
|
C18H15N2S2Sb
|
data_[Sb8H120C144S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.9970]
_cell_length_b [11.5870]
_cell_length_c [18.1660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbH15C18(SN)2]
_chemical_formula_sum '[Sb8 H120 C144 S16 N16]'
_cell_volume [3526.2033]
_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
[
Sb Sb0 8 0.2203 0.0202 0.0643 1.0
H H1 8 0.0214 0.1976 0.3460 1.0
H H2 8 0.0319 0.3226 0.5197 1.0
H H3 8 0.0400 0.1946 0.8326 1.0
H H4 8 0.0423 0.3678 0.2002 1.0
H H5 8 0.0496 0.0583 0.0992 1.0
H H6 8 0.0774 0.4155 0.6325 1.0
H H7 8 0.0813 0.0705 0.7455 1.0
H H8 8 0.0934 0.1758 0.9607 1.0
H H9 8 0.0970 0.1563 0.4887 1.0
H H10 8 0.1734 0.0753 0.2846 1.0
H H11 8 0.1740 0.4020 0.1890 1.0
H H12 8 0.1813 0.3358 0.7174 1.0
H H13 8 0.2259 0.0957 0.4111 1.0
H H14 8 0.2388 0.1649 0.6919 1.0
H H15 8 0.2471 0.2616 0.1374 1.0
C C16 8 0.0330 0.2102 0.1503 1.0
C C17 8 0.0709 0.3115 0.1773 1.0
C C18 8 0.0750 0.1279 0.1179 1.0
C C19 8 0.0752 0.2915 0.5538 1.0
C C20 8 0.0780 0.1359 0.8488 1.0
C C21 8 0.1015 0.3454 0.6208 1.0
C C22 8 0.1023 0.0618 0.7971 1.0
C C23 8 0.1094 0.1244 0.9253 1.0
C C24 8 0.1128 0.1908 0.5364 1.0
C C25 8 0.1493 0.3314 0.1715 1.0
C C26 8 0.1547 0.1472 0.1125 1.0
C C27 8 0.1570 0.0245 0.3202 1.0
C C28 8 0.1631 0.2976 0.6714 1.0
C C29 8 0.1639 0.0371 0.9483 1.0
C C30 8 0.1724 0.1403 0.5867 1.0
C C31 8 0.1880 0.0367 0.3954 1.0
C C32 8 0.1924 0.2490 0.1401 1.0
C C33 8 0.1975 0.1975 0.6561 1.0
S S34 8 0.1061 0.4721 0.8348 1.0
S S35 8 0.1543 0.4427 0.9870 1.0
N N36 8 0.0813 0.4522 0.9143 1.0
N N37 8 0.1940 0.4839 0.8318 1.0
]
|
[0.361,0.414,0.207,0.906,0.207,0.236,0.655,0.985,0.471,0.447,0.815,0.232,0.774,0.599,0.74,0.501,0.419,0.364,0.644,0.202,1.0,0.785,0.614,0.562,0.525,0.516,0.508,0.489,0.487,0.403,0.4,0.4,0.389,0.378,0.375,0.372,0.371,0.361,0.344,0.329]
|
COD
|
2021010
|
C9H11BrO3
|
data_[H44C36Br4O12]
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 [Pna2_1]
_cell_length_a [13.1596]
_cell_length_b [16.2514]
_cell_length_c [4.4735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H11C9BrO3]
_chemical_formula_sum '[H44 C36 Br4 O12]'
_cell_volume [956.7113]
_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 0.7398 0.1915 1.0
H H1 4 0.0502 0.4286 0.7120 1.0
H H2 4 0.0553 0.4467 0.0632 1.0
H H3 4 0.0910 0.6120 0.2700 1.0
H H4 4 0.1300 0.6080 0.7900 1.0
H H5 4 0.1479 0.7636 0.8040 1.0
H H6 4 0.1713 0.9005 0.5787 1.0
H H7 4 0.1889 0.1155 0.0870 1.0
H H8 4 0.2158 0.9801 0.7438 1.0
H H9 4 0.2206 0.7529 0.0878 1.0
H H10 4 0.2326 0.4477 0.9420 1.0
C C11 4 0.0287 0.4082 0.9110 1.0
C C12 4 0.0348 0.2551 0.8210 1.0
C C13 4 0.0747 0.3240 0.9620 1.0
C C14 4 0.0778 0.1800 0.8710 1.0
C C15 4 0.1601 0.3139 0.1400 1.0
C C16 4 0.1616 0.1688 0.0540 1.0
C C17 4 0.2037 0.7300 0.8890 1.0
C C18 4 0.2046 0.2370 0.1890 1.0
C C19 4 0.2333 0.9311 0.6270 1.0
Br Br20 4 0.0205 0.0861 0.6742 1.0
O O21 4 0.0787 0.5921 0.4240 1.0
O O22 4 0.1690 0.6471 0.9240 1.0
O O23 4 0.2011 0.3804 0.2961 1.0
]
|
[0.459,0.459,0.457,0.274,0.992,0.301,0.509,0.509,0.263,0.655,0.274,0.714,0.263,0.459,0.97,0.233,0.97,0.714,0.233,0.459,1.0,0.978,0.917,0.64,0.636,0.606,0.586,0.575,0.568,0.568,0.562,0.553,0.524,0.513,0.498,0.489,0.486,0.471,0.456,0.435]
|
COD
|
2219724
|
C9H8Br2O2
|
data_[H64C72Br16O16]
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 [Pbca]
_cell_length_a [7.0278]
_cell_length_b [9.7105]
_cell_length_c [29.2970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H8C9(BrO)2]
_chemical_formula_sum '[H64 C72 Br16 O16]'
_cell_volume [1999.3284]
_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 0.0167 0.6697 0.1244 0.67
H H1 8 0.0235 0.6431 0.0061 0.67
H H2 8 0.0421 0.1536 0.3674 0.33
H H3 8 0.0608 0.5273 0.3067 0.67
H H4 8 0.0798 0.6285 0.0122 0.33
H H5 8 0.0856 0.5689 0.7576 0.67
H H6 8 0.0906 0.5181 0.3010 0.33
H H7 8 0.1207 0.5602 0.7551 0.33
H H8 8 0.1631 0.5736 0.1886 0.67
H H9 8 0.1633 0.2334 0.9274 0.33
H H10 8 0.1692 0.5754 0.1887 0.33
H H11 8 0.1859 0.5130 0.3790 0.67
H H12 8 0.1976 0.7043 0.2552 0.67
H H13 8 0.2344 0.2480 0.4200 0.67
H H14 8 0.2355 0.5012 0.3709 0.33
H H15 8 0.2495 0.2185 0.2499 0.33
C C16 8 0.0090 0.2117 0.3425 0.33
C C17 8 0.0154 0.0648 0.8076 0.67
C C18 8 0.0307 0.7228 0.1514 0.67
C C19 8 0.0358 0.1425 0.8472 0.67
C C20 8 0.0380 0.0718 0.8031 0.33
C C21 8 0.0716 0.6219 0.7305 0.67
C C22 8 0.0862 0.1568 0.8394 0.33
C C23 8 0.0880 0.6180 0.7302 0.33
C C24 8 0.1153 0.5882 0.9492 0.67
C C25 8 0.1164 0.6650 0.1908 0.33
C C26 8 0.1176 0.6657 0.1896 0.67
C C27 8 0.1313 0.0777 0.8884 0.67
C C28 8 0.1381 0.7433 0.2291 0.67
C C29 8 0.1648 0.7500 0.2271 0.33
C C30 8 0.1737 0.1316 0.9228 0.33
C C31 8 0.1882 0.5695 0.9576 0.33
C C32 8 0.2141 0.6612 0.9096 0.67
C C33 8 0.2239 0.1007 0.8748 0.33
Br Br34 8 0.0161 0.6897 0.8643 1.0
Br Br35 8 0.0635 0.5440 0.5632 1.0
O O36 8 0.0784 0.6721 0.9826 0.67
O O37 8 0.0786 0.0338 0.4476 0.67
O O38 8 0.1200 0.0445 0.4542 0.33
O O39 8 0.1537 0.6526 0.9912 0.33
]
|
[0.281,0.339,0.339,0.48,0.446,0.293,0.445,0.206,0.339,0.518,0.227,0.553,0.445,0.628,0.267,0.287,0.214,0.345,0.564,0.598,1.0,0.745,0.489,0.391,0.37,0.361,0.349,0.349,0.347,0.344,0.329,0.326,0.319,0.318,0.303,0.293,0.276,0.275,0.268,0.26]
|
COD
|
2233764
|
C8H8N2O
|
data_[H32C32N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3181]
_cell_length_b [4.2677]
_cell_length_c [12.4795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8N2O]
_chemical_formula_sum '[H32 C32 N8 O4]'
_cell_volume [706.4499]
_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 0.0721 0.0669 0.9180 1.0
H H1 4 0.0825 0.2281 0.2288 1.0
H H2 4 0.1095 0.6590 0.0902 1.0
H H3 4 0.1777 0.1957 0.6722 1.0
H H4 4 0.3127 0.7257 0.6704 1.0
H H5 4 0.3436 0.1303 0.5340 1.0
H H6 4 0.4436 0.1141 0.2346 1.0
H H7 4 0.4592 0.2150 0.9134 1.0
C C8 4 0.1249 0.1034 0.7091 1.0
C C9 4 0.1307 0.5519 0.4037 1.0
C C10 4 0.2516 0.7487 0.8165 1.0
C C11 4 0.2591 0.6443 0.9237 1.0
C C12 4 0.3191 0.6551 0.7438 1.0
C C13 4 0.3371 0.0572 0.4610 1.0
C C14 4 0.3955 0.0444 0.2823 1.0
C C15 4 0.4047 0.1479 0.3894 1.0
N N16 4 0.1686 0.5554 0.3063 1.0
N N17 4 0.1813 0.7256 0.4767 1.0
O O18 4 0.0690 0.6006 0.1400 1.0
]
|
[0.485,0.485,0.275,0.504,0.275,0.47,0.244,0.739,0.513,0.565,0.38,0.734,0.477,0.148,0.468,0.495,0.772,0.754,0.113,0.535,1.0,0.864,0.827,0.736,0.479,0.466,0.403,0.376,0.375,0.365,0.347,0.318,0.185,0.175,0.172,0.159,0.147,0.132,0.126,0.113]
|
COD
|
2214651
|
C12H16O3
|
data_[H64C48O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5832]
_cell_length_b [16.9532]
_cell_length_c [8.3785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16(C4O)3]
_chemical_formula_sum '[H64 C48 O12]'
_cell_volume [1070.5834]
_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 0.0885 0.0718 0.9293 1.0
H H1 4 0.1187 0.6536 0.1965 1.0
H H2 4 0.1229 0.6715 0.8888 1.0
H H3 4 0.1424 0.1517 0.8447 1.0
H H4 4 0.1467 0.5844 0.8203 1.0
H H5 4 0.1826 0.6747 0.6149 1.0
H H6 4 0.1880 0.0477 0.6716 1.0
H H7 4 0.1908 0.2199 0.1082 1.0
H H8 4 0.3023 0.0001 0.8118 1.0
H H9 4 0.3292 0.7224 0.7282 1.0
H H10 4 0.3307 0.1862 0.2485 1.0
H H11 4 0.3629 0.0698 0.0921 1.0
H H12 4 0.3684 0.5705 0.5902 1.0
H H13 4 0.3801 0.0814 0.4853 1.0
H H14 4 0.4298 0.6718 0.4202 1.0
H H15 4 0.4442 0.2151 0.9414 1.0
C C16 4 0.0896 0.1298 0.2346 1.0
C C17 4 0.1894 0.1018 0.8939 1.0
C C18 4 0.2094 0.6344 0.8497 1.0
C C19 4 0.2378 0.1709 0.1615 1.0
C C20 4 0.2744 0.0535 0.7684 1.0
C C21 4 0.2812 0.6691 0.7020 1.0
C C22 4 0.3220 0.1205 0.0394 1.0
C C23 4 0.3564 0.6191 0.9813 1.0
C C24 4 0.4264 0.6183 0.6426 1.0
C C25 4 0.4411 0.0905 0.7212 1.0
C C26 4 0.4727 0.0948 0.5665 1.0
C C27 4 0.4825 0.1629 0.9850 1.0
O O28 4 0.0410 0.6783 0.2405 1.0
O O29 4 0.0910 0.0609 0.2704 1.0
O O30 4 0.3327 0.6233 0.1246 1.0
]
|
[0.483,0.29,0.175,0.416,0.116,0.672,0.514,0.446,0.287,0.644,0.401,0.542,0.287,0.175,0.523,0.749,0.531,0.334,0.851,0.647,1.0,0.616,0.383,0.157,0.153,0.139,0.137,0.134,0.127,0.115,0.114,0.11,0.101,0.099,0.094,0.091,0.089,0.087,0.073,0.071]
|
COD
|
2241053
|
C15H13BrOS
|
data_[H26C30S2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9745]
_cell_length_b [8.6636]
_cell_length_c [14.3039]
_cell_angle_alpha [74.7310]
_cell_angle_beta [88.1460]
_cell_angle_gamma [70.3340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C15SBrO]
_chemical_formula_sum '[H26 C30 S2 Br2 O2]'
_cell_volume [671.2909]
_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 0.0053 0.7946 0.7665 1.0
H H1 2 0.0168 0.0536 0.1074 1.0
H H2 2 0.0414 0.3212 0.0268 1.0
H H3 2 0.0542 0.2101 0.9521 1.0
H H4 2 0.1361 0.4855 0.7496 1.0
H H5 2 0.1767 0.2365 0.3641 1.0
H H6 2 0.1817 0.0232 0.7161 1.0
H H7 2 0.1879 0.8976 0.5851 1.0
H H8 2 0.2105 0.3752 0.6051 1.0
H H9 2 0.2707 0.9632 0.0703 1.0
H H10 2 0.2921 0.2290 0.9881 1.0
H H11 2 0.3665 0.0542 0.8465 1.0
H H12 2 0.3775 0.2652 0.4813 1.0
C C13 2 0.1372 0.2197 0.0072 1.0
C C14 2 0.1633 0.1596 0.2431 1.0
C C15 2 0.1733 0.0654 0.0903 1.0
C C16 2 0.2716 0.1791 0.3208 1.0
C C17 2 0.2892 0.4455 0.7257 1.0
C C18 2 0.2949 0.0745 0.1784 1.0
C C19 2 0.3095 0.7401 0.4531 1.0
C C20 2 0.3321 0.3826 0.6431 1.0
C C21 2 0.3500 0.9743 0.7266 1.0
C C22 2 0.3570 0.8543 0.5876 1.0
C C23 2 0.4328 0.6666 0.3766 1.0
C C24 2 0.4542 0.7730 0.5216 1.0
C C25 2 0.4604 0.9934 0.8043 1.0
C C26 2 0.4814 0.8845 0.6635 1.0
C C27 2 0.4928 0.4419 0.7671 1.0
S S28 2 0.2609 0.6362 0.2928 1.0
Br Br29 2 0.4784 0.4840 0.1240 1.0
O O30 2 0.0945 0.7694 0.4582 1.0
]
|
[0.28,0.585,0.319,0.175,0.253,0.278,0.322,0.507,0.328,0.338,0.271,0.444,0.246,0.328,0.346,0.45,0.694,0.356,0.444,0.796,1.0,0.661,0.619,0.599,0.595,0.525,0.477,0.457,0.443,0.398,0.379,0.327,0.295,0.284,0.277,0.259,0.252,0.245,0.244,0.232]
|
COD
|
2016425
|
C23H22N2O2
|
data_[H44C46N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7224]
_cell_length_b [10.3260]
_cell_length_c [14.6940]
_cell_angle_alpha [109.3310]
_cell_angle_beta [100.2330]
_cell_angle_gamma [90.8030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C23(NO)2]
_chemical_formula_sum '[H44 C46 N4 O4]'
_cell_volume [944.2596]
_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 0.0046 0.6239 0.9929 1.0
H H1 2 0.0101 0.4278 0.6565 1.0
H H2 2 0.0335 0.0023 0.8213 1.0
H H3 2 0.1147 0.6214 0.7940 1.0
H H4 2 0.1326 0.2494 0.4197 1.0
H H5 2 0.1500 0.8250 0.2395 1.0
H H6 2 0.1827 0.6840 0.1617 1.0
H H7 2 0.1890 0.9960 0.5630 1.0
H H8 2 0.2361 0.3330 0.1234 1.0
H H9 2 0.2430 0.0371 0.4021 1.0
H H10 2 0.2743 0.9600 0.9376 1.0
H H11 2 0.2771 0.8650 0.6924 1.0
H H12 2 0.3445 0.6385 0.3921 1.0
H H13 2 0.3685 0.6066 0.9170 1.0
H H14 2 0.3718 0.9387 0.1751 1.0
H H15 2 0.3730 0.1259 0.0900 1.0
H H16 2 0.3851 0.6493 0.6747 1.0
H H17 2 0.4108 0.7956 0.1030 1.0
H H18 2 0.4180 0.5245 0.3068 1.0
H H19 2 0.4576 0.4332 0.5855 1.0
H H20 2 0.4806 0.5923 0.0939 1.0
H H21 2 0.4847 0.8770 0.3746 1.0
C C22 2 0.0121 0.8067 0.0994 1.0
C C23 2 0.0509 0.2913 0.9922 1.0
C C24 2 0.0737 0.0704 0.8825 1.0
C C25 2 0.1125 0.4232 0.7067 1.0
C C26 2 0.1135 0.1753 0.6156 1.0
C C27 2 0.1743 0.5391 0.7884 1.0
C C28 2 0.1780 0.7821 0.1740 1.0
C C29 2 0.1950 0.2655 0.0621 1.0
C C30 2 0.2001 0.3006 0.6981 1.0
C C31 2 0.2176 0.0444 0.9520 1.0
C C32 2 0.2530 0.2271 0.3975 1.0
C C33 2 0.2768 0.1430 0.0423 1.0
C C34 2 0.3190 0.1000 0.3866 1.0
C C35 2 0.3264 0.5294 0.8614 1.0
C C36 2 0.3599 0.2910 0.7714 1.0
C C37 2 0.3628 0.3234 0.3760 1.0
C C38 2 0.3829 0.8424 0.1680 1.0
C C39 2 0.3965 0.8416 0.6694 1.0
C C40 2 0.4088 0.5535 0.3750 1.0
C C41 2 0.4178 0.4103 0.8549 1.0
C C42 2 0.4330 0.0781 0.6569 1.0
C C43 2 0.4602 0.7121 0.6587 1.0
C C44 2 0.4953 0.0622 0.3532 1.0
N N45 2 0.2208 0.0658 0.6079 1.0
N N46 2 0.4455 0.1673 0.7596 1.0
O O47 2 0.0521 0.8299 0.4381 1.0
O O48 2 0.2907 0.4496 0.3924 1.0
]
|
[0.234,0.336,0.247,0.291,0.271,0.194,0.316,0.288,0.273,0.227,0.203,0.178,0.354,0.217,0.174,0.482,0.187,0.504,0.43,0.411,1.0,0.438,0.418,0.379,0.373,0.366,0.291,0.288,0.257,0.226,0.203,0.171,0.168,0.163,0.156,0.151,0.146,0.135,0.135,0.133]
|
COD
|
4031305
|
C8H6CdN4O6S2
|
data_[Cd1H6C8S2N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9433]
_cell_length_b [7.2257]
_cell_length_c [7.4047]
_cell_angle_alpha [91.4414]
_cell_angle_beta [104.6536]
_cell_angle_gamma [111.6873]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH6C8S2(N2O3)2]
_chemical_formula_sum '[Cd1 H6 C8 S2 N4 O6]'
_cell_volume [331.0513]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.1003 0.9431 0.4206 1.0
H H2 2 0.1682 0.6206 0.8327 1.0
H H3 2 0.4215 0.6222 0.4147 1.0
C C4 2 0.1154 0.7919 0.6406 1.0
C C5 2 0.1887 0.6592 0.7098 1.0
C C6 2 0.2628 0.7843 0.3717 1.0
C C7 2 0.3161 0.5833 0.6349 1.0
S S8 2 0.3121 0.8763 0.1798 1.0
N N9 2 0.1557 0.8653 0.4714 1.0
N N10 2 0.3450 0.6645 0.4698 1.0
O O11 2 0.0070 0.1212 0.2950 1.0
O O12 2 0.2664 0.2975 0.9814 1.0
O O13 2 0.4043 0.4676 0.7000 1.0
]
|
[0.257,0.351,0.295,0.68,0.482,0.235,0.64,0.259,0.432,0.343,0.444,0.445,0.36,0.349,0.547,0.487,0.724,0.502,0.401,0.507,1.0,0.562,0.462,0.454,0.391,0.386,0.355,0.337,0.322,0.313,0.311,0.31,0.286,0.281,0.273,0.273,0.262,0.259,0.253,0.252]
|
COD
|
2214515
|
C18H28N12NiO6S
|
data_[Ni2H56.04C36S2N24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [9.0029]
_cell_length_b [9.0029]
_cell_length_c [22.9370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Ni2H56.04C36S2N24O12]
_chemical_formula_sum '[Ni2 H56.04 C36 S2 N24 O12]'
_cell_volume [1610.0231]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
H H1 12 0.0255 0.0968 0.7645 0.17
H H2 12 0.0557 0.2282 0.6167 1.0
H H3 12 0.0700 0.2710 0.2284 0.25
H H4 12 0.0872 0.5310 0.0945 1.0
H H5 12 0.1070 0.4600 0.2110 0.25
H H6 12 0.1243 0.4478 0.8476 1.0
H H7 12 0.1592 0.4229 0.4837 1.0
C C8 12 0.0428 0.4392 0.4111 1.0
C C9 12 0.0825 0.3650 0.4536 1.0
C C10 12 0.0995 0.2623 0.8994 1.0
S S11 2 0.3333 0.6667 0.7500 1.0
N N12 12 0.0072 0.1959 0.9466 1.0
N N13 12 0.0743 0.3859 0.8777 1.0
O O14 12 0.0818 0.3549 0.2078 0.25
O O15 12 0.1830 0.5532 0.7181 0.5
O O16 4 0.3333 0.6667 0.8116 0.5
O O17 2 0.0000 0.0000 0.2500 0.5
]
|
[0.279,0.235,0.152,0.428,0.126,0.383,0.235,0.413,0.285,0.479,0.38,0.489,0.341,0.334,0.577,0.598,0.709,0.497,0.637,0.736,1.0,0.472,0.245,0.205,0.134,0.127,0.123,0.091,0.089,0.085,0.078,0.078,0.069,0.065,0.064,0.064,0.064,0.063,0.062,0.061]
|
COD
|
2224324
|
C15H21NO2S
|
data_[H84C60S4N4O8]
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 [8.4911]
_cell_length_b [11.4176]
_cell_length_c [17.2318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C15SNO2]
_chemical_formula_sum '[H84 C60 S4 N4 O8]'
_cell_volume [1510.9994]
_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 0.0519 0.6108 0.3487 1.0
H H1 4 0.0951 0.5430 0.8927 1.0
H H2 4 0.1009 0.5801 0.4899 1.0
H H3 4 0.1421 0.5767 0.0324 1.0
H H4 4 0.1504 0.7370 0.5812 1.0
H H5 4 0.1893 0.2069 0.4439 1.0
H H6 4 0.2044 0.0260 0.7679 1.0
H H7 4 0.2068 0.1358 0.3114 1.0
H H8 4 0.2947 0.1437 0.6838 1.0
H H9 4 0.3070 0.5231 0.6567 1.0
H H10 4 0.3419 0.1055 0.1922 1.0
H H11 4 0.3510 0.0224 0.9164 1.0
H H12 4 0.3868 0.2007 0.3464 1.0
H H13 4 0.3921 0.5504 0.1993 1.0
H H14 4 0.4011 0.0861 0.0713 1.0
H H15 4 0.4093 0.1557 0.5513 1.0
H H16 4 0.4323 0.6263 0.3482 1.0
H H17 4 0.4614 0.1810 0.7655 1.0
H H18 4 0.4626 0.5311 0.8047 1.0
H H19 4 0.4829 0.6417 0.0057 1.0
H H20 4 0.4955 0.1057 0.9136 1.0
C C21 4 0.0693 0.7130 0.8570 1.0
C C22 4 0.0706 0.6740 0.3857 1.0
C C23 4 0.0964 0.6192 0.9121 1.0
C C24 4 0.1002 0.6558 0.4699 1.0
C C25 4 0.1250 0.6395 0.9953 1.0
C C26 4 0.1286 0.7497 0.5242 1.0
C C27 4 0.2718 0.2018 0.3455 1.0
C C28 4 0.2863 0.0898 0.7961 1.0
C C29 4 0.2884 0.1896 0.4359 1.0
C C30 4 0.3791 0.1178 0.7398 1.0
C C31 4 0.3971 0.0350 0.1843 1.0
C C32 4 0.4136 0.0442 0.8829 1.0
C C33 4 0.4143 0.1601 0.4985 1.0
C C34 4 0.4754 0.0105 0.7294 1.0
C C35 4 0.4871 0.0618 0.1273 1.0
S S36 4 0.0260 0.6879 0.7493 1.0
N N37 4 0.1827 0.1885 0.8055 1.0
O O38 4 0.0876 0.5727 0.7450 1.0
O O39 4 0.0919 0.7144 0.2206 1.0
]
|
[0.272,0.215,0.126,0.399,0.136,0.253,0.22,0.257,0.257,0.233,0.468,0.128,0.249,0.184,0.172,0.23,0.331,0.476,0.393,0.358,1.0,0.804,0.511,0.442,0.436,0.414,0.385,0.362,0.343,0.343,0.281,0.272,0.243,0.231,0.209,0.193,0.187,0.184,0.162,0.16]
|
COD
|
2217732
|
C14H17NO2
|
data_[H68C56N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5212]
_cell_length_b [12.4097]
_cell_length_c [13.5062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H17C14NO2]
_chemical_formula_sum '[H68 C56 N4 O8]'
_cell_volume [1260.6125]
_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 0.0039 0.5433 0.1856 1.0
H H1 4 0.0116 0.1407 0.6001 1.0
H H2 4 0.0149 0.3315 0.2451 1.0
H H3 4 0.0449 0.0570 0.5151 1.0
H H4 4 0.0506 0.6515 0.7196 1.0
H H5 4 0.0622 0.6085 0.3870 1.0
H H6 4 0.0725 0.2743 0.4008 1.0
H H7 4 0.0790 0.0090 0.8805 1.0
H H8 4 0.0879 0.8314 0.7528 1.0
H H9 4 0.1079 0.4045 0.0151 1.0
H H10 4 0.1232 0.0685 0.1512 1.0
H H11 4 0.1321 0.7571 0.1131 1.0
H H12 4 0.1422 0.2229 0.0481 1.0
H H13 4 0.1448 0.5681 0.9379 1.0
H H14 4 0.1533 0.8969 0.2210 1.0
H H15 4 0.1803 0.5898 0.2303 1.0
H H16 4 0.1816 0.4782 0.1759 1.0
C C17 4 0.0031 0.3860 0.8784 1.0
C C18 4 0.0120 0.0452 0.1218 1.0
C C19 4 0.0194 0.5707 0.9248 1.0
C C20 4 0.0213 0.7020 0.6715 1.0
C C21 4 0.0338 0.8757 0.2023 1.0
C C22 4 0.0400 0.8115 0.1072 1.0
C C23 4 0.0427 0.8098 0.6918 1.0
C C24 4 0.0436 0.1666 0.9200 1.0
C C25 4 0.0494 0.9958 0.0217 1.0
C C26 4 0.0594 0.0504 0.9368 1.0
C C27 4 0.0740 0.3535 0.9683 1.0
C C28 4 0.0749 0.8769 0.0159 1.0
C C29 4 0.0938 0.2443 0.9878 1.0
C C30 4 0.1137 0.5252 0.2178 1.0
N N31 4 0.0762 0.4712 0.3111 1.0
O O32 4 0.0251 0.9911 0.6468 1.0
O O33 4 0.1230 0.8326 0.9401 1.0
]
|
[0.273,0.166,0.212,0.256,0.312,0.442,0.344,0.486,0.346,0.206,0.146,0.158,0.218,0.433,0.494,0.284,0.322,0.586,0.505,0.302,1.0,0.729,0.67,0.669,0.523,0.417,0.417,0.318,0.285,0.282,0.277,0.276,0.219,0.215,0.206,0.183,0.169,0.164,0.161,0.155]
|
COD
|
2242524
|
C11H9NO3
|
data_[H72C88N8O24]
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 [21.1910]
_cell_length_b [7.2352]
_cell_length_c [12.9569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C11NO3]
_chemical_formula_sum '[H72 C88 N8 O24]'
_cell_volume [1928.2261]
_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 0.0132 0.2370 0.0558 1.0
H H1 8 0.0583 0.3129 0.8023 1.0
H H2 8 0.0727 0.1781 0.5910 1.0
H H3 8 0.0861 0.1369 0.2883 1.0
H H4 8 0.0911 0.4954 0.2933 1.0
H H5 8 0.1298 0.3213 0.7890 1.0
H H6 8 0.1793 0.0883 0.6479 1.0
H H7 8 0.1926 0.0493 0.3446 1.0
H H8 8 0.2239 0.4994 0.8795 1.0
C C9 8 0.0685 0.1646 0.4335 1.0
C C10 8 0.0968 0.1508 0.5417 1.0
C C11 8 0.0984 0.3808 0.8202 1.0
C C12 8 0.1050 0.1264 0.3607 1.0
C C13 8 0.1231 0.3862 0.9378 1.0
C C14 8 0.1606 0.0968 0.5754 1.0
C C15 8 0.1686 0.0732 0.3945 1.0
C C16 8 0.1844 0.4114 0.1080 1.0
C C17 8 0.1873 0.4383 0.9974 1.0
C C18 8 0.1982 0.0540 0.5032 1.0
C C19 8 0.2358 0.4963 0.9534 1.0
N N20 8 0.0855 0.3386 0.9978 1.0
O O21 8 0.0065 0.2162 0.3947 1.0
O O22 8 0.1228 0.3543 0.1064 1.0
O O23 8 0.2228 0.4278 0.1928 1.0
]
|
[0.307,0.156,0.401,0.423,0.99,0.606,0.596,0.609,0.85,0.287,0.404,0.387,0.45,0.556,0.342,0.733,0.654,0.661,0.633,0.191,1.0,0.458,0.296,0.293,0.257,0.189,0.125,0.11,0.084,0.075,0.071,0.066,0.06,0.057,0.054,0.045,0.045,0.042,0.041,0.039]
|
COD
|
2008972
|
C21H20N2O5
|
data_[H80C84N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [19.2490]
_cell_length_b [7.3915]
_cell_length_c [12.6587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C21N2O5]
_chemical_formula_sum '[H80 C84 N8 O20]'
_cell_volume [1799.2779]
_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 0.0111 0.6091 0.2594 1.0
H H1 4 0.0691 0.2286 0.1301 1.0
H H2 4 0.0707 0.7446 0.1047 1.0
H H3 4 0.0721 0.1521 0.4228 1.0
H H4 4 0.1272 0.0714 0.7591 1.0
H H5 4 0.1525 0.6302 0.2365 1.0
H H6 4 0.1551 0.6375 0.5010 1.0
H H7 4 0.1786 0.0274 0.2379 1.0
H H8 4 0.2125 0.1029 0.8966 1.0
H H9 4 0.2356 0.6037 0.3831 1.0
H H10 4 0.2496 0.1687 0.7248 1.0
H H11 4 0.2718 0.5376 0.2102 1.0
H H12 4 0.2779 0.5475 0.0239 1.0
H H13 4 0.3105 0.6387 0.6017 1.0
H H14 4 0.3210 0.1279 0.9620 1.0
H H15 4 0.3744 0.6766 0.7564 1.0
H H16 4 0.3866 0.0914 0.6640 1.0
H H17 4 0.4343 0.1963 0.0198 1.0
H H18 4 0.4831 0.7108 0.5991 1.0
H H19 4 0.4981 0.1623 0.7270 1.0
C C20 4 0.0228 0.2100 0.1032 1.0
C C21 4 0.0249 0.6392 0.3303 1.0
C C22 4 0.0585 0.7256 0.5332 1.0
C C23 4 0.0936 0.6118 0.3670 1.0
C C24 4 0.1093 0.6556 0.4716 1.0
C C25 4 0.1462 0.5398 0.2930 1.0
C C26 4 0.1597 0.0793 0.4460 1.0
C C27 4 0.2174 0.0040 0.8446 1.0
C C28 4 0.2185 0.5101 0.7789 1.0
C C29 4 0.2196 0.0026 0.3882 1.0
C C30 4 0.2685 0.0610 0.7626 1.0
C C31 4 0.2764 0.5784 0.7290 1.0
C C32 4 0.2775 0.5556 0.9490 1.0
C C33 4 0.3345 0.6334 0.7901 1.0
C C34 4 0.3349 0.6257 0.8995 1.0
C C35 4 0.3406 0.1047 0.8060 1.0
C C36 4 0.3565 0.1349 0.9125 1.0
C C37 4 0.3953 0.1139 0.7373 1.0
C C38 4 0.3977 0.6966 0.9626 1.0
C C39 4 0.4238 0.1751 0.9468 1.0
C C40 4 0.4614 0.1549 0.7746 1.0
N N41 4 0.0070 0.2461 0.5022 1.0
N N42 4 0.4742 0.1845 0.8778 1.0
O O43 4 0.1042 0.1159 0.3853 1.0
O O44 4 0.1640 0.1046 0.5412 1.0
O O45 4 0.2738 0.5905 0.6216 1.0
O O46 4 0.3906 0.7357 0.0601 1.0
O O47 4 0.4529 0.7155 0.9167 1.0
]
|
[0.31,0.213,0.533,0.19,0.213,0.166,0.417,0.337,0.889,0.316,0.309,0.558,0.893,0.472,0.523,0.307,0.175,0.741,0.33,0.654,1.0,0.537,0.322,0.319,0.316,0.215,0.197,0.194,0.185,0.182,0.165,0.159,0.139,0.136,0.127,0.125,0.124,0.12,0.117,0.113]
|
COD
|
2238419
|
C7H20BiCl5N2
|
data_[Bi8H160C56N16Cl40]
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
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.2451]
_cell_length_b [16.5509]
_cell_length_c [15.8934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [BiH20C7N2Cl5]
_chemical_formula_sum '[Bi8 H160 C56 N16 Cl40]'
_cell_volume [3221.0745]
_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
[
Bi Bi0 4 0.0000 0.0000 0.0000 1.0
Bi Bi1 4 0.0000 0.2385 0.7500 1.0
H H2 8 0.0159 0.3114 0.0750 1.0
H H3 8 0.0339 0.4693 0.3710 1.0
H H4 8 0.0416 0.4489 0.0522 1.0
H H5 8 0.0547 0.3298 0.3453 1.0
H H6 8 0.0952 0.4002 0.2169 1.0
H H7 8 0.1096 0.4579 0.7134 1.0
H H8 8 0.1214 0.3611 0.5121 1.0
H H9 8 0.1323 0.2259 0.4714 1.0
H H10 8 0.1546 0.0699 0.3211 1.0
H H11 8 0.1612 0.1015 0.2359 1.0
H H12 8 0.1618 0.2178 0.9808 1.0
H H13 8 0.1727 0.3947 0.1389 1.0
H H14 8 0.1834 0.0302 0.7204 1.0
H H15 8 0.1906 0.4650 0.6373 1.0
H H16 8 0.1916 0.3853 0.4332 1.0
H H17 8 0.1986 0.2979 0.0052 1.0
H H18 8 0.2050 0.2509 0.3947 1.0
H H19 8 0.2296 0.2280 0.0551 1.0
H H20 8 0.2345 0.4683 0.2960 1.0
H H21 8 0.2463 0.3903 0.7926 1.0
C C22 8 0.0184 0.4305 0.1073 1.0
C C23 8 0.0365 0.3490 0.4013 1.0
C C24 8 0.1165 0.4273 0.1654 1.0
C C25 8 0.1390 0.3465 0.4545 1.0
C C26 8 0.1654 0.4916 0.6881 1.0
C C27 8 0.1871 0.2642 0.4525 1.0
C C28 8 0.2416 0.0005 0.7478 1.0
N N29 8 0.1985 0.0779 0.2773 1.0
N N30 8 0.2165 0.2458 0.0032 1.0
Cl Cl31 8 0.0435 0.1133 0.8799 1.0
Cl Cl32 8 0.0465 0.1147 0.1163 1.0
Cl Cl33 8 0.0563 0.3420 0.8608 1.0
Cl Cl34 8 0.2087 0.0490 0.4829 1.0
Cl Cl35 8 0.2087 0.2488 0.6998 1.0
]
|
[0.346,0.324,0.486,0.384,0.514,0.48,0.507,0.368,0.236,0.172,0.581,0.412,0.593,0.395,0.404,0.416,0.382,0.631,0.248,0.555,1.0,0.86,0.636,0.559,0.529,0.524,0.517,0.517,0.472,0.457,0.445,0.409,0.408,0.381,0.38,0.379,0.378,0.363,0.363,0.36]
|
COD
|
2022752
|
C20H26O5
|
data_[H104C80O20]
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 [7.1130]
_cell_length_b [15.4597]
_cell_length_c [16.0358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H26(C4O)5]
_chemical_formula_sum '[H104 C80 O20]'
_cell_volume [1763.3644]
_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 0.0064 0.4307 0.4516 1.0
H H1 4 0.0098 0.2854 0.4863 1.0
H H2 4 0.0441 0.7200 0.4034 1.0
H H3 4 0.0457 0.5460 0.3143 1.0
H H4 4 0.0477 0.0546 0.5323 1.0
H H5 4 0.0624 0.7588 0.1047 1.0
H H6 4 0.0826 0.7913 0.6790 1.0
H H7 4 0.0967 0.4340 0.1756 1.0
H H8 4 0.1003 0.8330 0.2566 1.0
H H9 4 0.1006 0.0429 0.7689 1.0
H H10 4 0.1156 0.6952 0.7132 1.0
H H11 4 0.1226 0.9159 0.8489 1.0
H H12 4 0.1517 0.1127 0.8388 1.0
H H13 4 0.1650 0.3387 0.6752 1.0
H H14 4 0.1658 0.6454 0.5823 1.0
H H15 4 0.1729 0.1254 0.3610 1.0
H H16 4 0.1732 0.6445 0.4406 1.0
H H17 4 0.1945 0.6250 0.0428 1.0
H H18 4 0.1984 0.8105 0.0428 1.0
H H19 4 0.2026 0.9700 0.1432 1.0
H H20 4 0.2082 0.2443 0.1919 1.0
H H21 4 0.2107 0.1675 0.7017 1.0
H H22 4 0.2180 0.3870 0.7618 1.0
H H23 4 0.2202 0.0124 0.9580 1.0
H H24 4 0.2318 0.2720 0.8993 1.0
H H25 4 0.2450 0.1001 0.2697 1.0
C C26 4 0.0051 0.3885 0.4043 1.0
C C27 4 0.0062 0.0261 0.4794 1.0
C C28 4 0.0402 0.4893 0.1961 1.0
C C29 4 0.0485 0.4860 0.2912 1.0
C C30 4 0.0680 0.8032 0.0612 1.0
C C31 4 0.1045 0.9309 0.1671 1.0
C C32 4 0.1448 0.5701 0.0675 1.0
C C33 4 0.1543 0.9739 0.4332 1.0
C C34 4 0.1569 0.5617 0.1593 1.0
C C35 4 0.1619 0.7071 0.4326 1.0
C C36 4 0.1622 0.7517 0.5165 1.0
C C37 4 0.1635 0.7401 0.6756 1.0
C C38 4 0.1636 0.9928 0.3392 1.0
C C39 4 0.1640 0.7066 0.5880 1.0
C C40 4 0.1677 0.8479 0.5179 1.0
C C41 4 0.1965 0.8702 0.2300 1.0
C C42 4 0.2031 0.3836 0.3711 1.0
C C43 4 0.2059 0.0742 0.7957 1.0
C C44 4 0.2362 0.3822 0.7019 1.0
C C45 4 0.2473 0.0839 0.3287 1.0
O O46 4 0.1208 0.8819 0.4432 1.0
O O47 4 0.1708 0.6640 0.8916 1.0
O O48 4 0.1813 0.4912 0.0211 1.0
O O49 4 0.2139 0.8924 0.5766 1.0
O O50 4 0.2279 0.4445 0.3118 1.0
]
|
[0.278,0.285,0.198,0.198,0.127,0.266,0.502,0.151,0.227,0.456,0.195,0.343,0.313,0.343,0.201,0.395,0.532,0.141,0.532,0.311,1.0,0.965,0.615,0.609,0.562,0.497,0.481,0.44,0.397,0.287,0.286,0.286,0.285,0.283,0.266,0.231,0.218,0.212,0.209,0.186]
|
COD
|
2208486
|
C11H11NOS
|
data_[H44C44S4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3606]
_cell_length_b [7.4968]
_cell_length_c [17.3750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C11SNO]
_chemical_formula_sum '[H44 C44 S4 N4 O4]'
_cell_volume [949.9436]
_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 0.0764 0.5478 0.6191 1.0
H H1 4 0.1050 0.2020 0.9747 1.0
H H2 4 0.1088 0.0799 0.2427 1.0
H H3 4 0.1333 0.6011 0.8819 1.0
H H4 4 0.1444 0.5970 0.1890 1.0
H H5 4 0.1941 0.2021 0.5879 1.0
H H6 4 0.2987 0.7199 0.8591 1.0
H H7 4 0.3380 0.5241 0.8942 1.0
H H8 4 0.3668 0.0710 0.5929 1.0
H H9 4 0.3928 0.2293 0.1249 1.0
H H10 4 0.4287 0.0110 0.7458 1.0
C C11 4 0.0068 0.5345 0.2798 1.0
C C12 4 0.0260 0.0424 0.8531 1.0
C C13 4 0.1570 0.5453 0.2394 1.0
C C14 4 0.1945 0.1121 0.8862 1.0
C C15 4 0.2630 0.6317 0.8959 1.0
C C16 4 0.2922 0.7086 0.9768 1.0
C C17 4 0.3256 0.0200 0.7731 1.0
C C18 4 0.3258 0.1947 0.5848 1.0
C C19 4 0.3459 0.0985 0.8464 1.0
C C20 4 0.3624 0.2433 0.0061 1.0
C C21 4 0.4671 0.7404 0.5181 1.0
S S22 4 0.4350 0.6789 0.6154 1.0
N N23 4 0.2078 0.1896 0.9607 1.0
O O24 4 0.1552 0.7244 0.0116 1.0
]
|
[0.466,0.316,0.443,0.165,0.593,0.306,0.297,0.332,0.592,0.27,0.264,0.114,0.521,0.216,0.404,0.413,0.796,0.434,0.838,0.732,1.0,0.963,0.741,0.559,0.524,0.504,0.426,0.409,0.409,0.38,0.322,0.32,0.286,0.279,0.259,0.253,0.251,0.24,0.237,0.232]
|
COD
|
2203161
|
C11H11NO2
|
data_[H44C44N4O8]
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 [8.4270]
_cell_length_b [10.2000]
_cell_length_c [11.1630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H11C11NO2]
_chemical_formula_sum '[H44 C44 N4 O8]'
_cell_volume [959.5201]
_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 0.0150 0.4856 0.6691 1.0
H H1 4 0.0439 0.5467 0.3467 1.0
H H2 4 0.0525 0.8636 0.2310 1.0
H H3 4 0.0638 0.3801 0.1591 1.0
H H4 4 0.0643 0.2019 0.8633 1.0
H H5 4 0.0815 0.7241 0.0105 1.0
H H6 4 0.1013 0.1972 0.6045 1.0
H H7 4 0.1225 0.9259 0.5994 1.0
H H8 4 0.1471 0.1824 0.2734 1.0
H H9 4 0.1677 0.5580 0.2412 1.0
H H10 4 0.2407 0.7551 0.5023 1.0
C C11 4 0.0574 0.3763 0.2458 1.0
C C12 4 0.0653 0.0049 0.8853 1.0
C C13 4 0.0989 0.7631 0.9314 1.0
C C14 4 0.1120 0.1337 0.9052 1.0
C C15 4 0.1252 0.5001 0.3022 1.0
C C16 4 0.1404 0.9062 0.9478 1.0
C C17 4 0.1598 0.2701 0.2942 1.0
C C18 4 0.2026 0.9437 0.5445 1.0
C C19 4 0.2279 0.1592 0.9865 1.0
C C20 4 0.2292 0.6888 0.8697 1.0
C C21 4 0.2455 0.5460 0.8846 1.0
N N22 4 0.2436 0.0690 0.5265 1.0
O O23 4 0.0434 0.2521 0.6357 1.0
O O24 4 0.1693 0.4789 0.9531 1.0
]
|
[0.291,0.212,0.294,0.233,0.31,0.176,0.25,0.391,0.234,0.269,0.519,0.212,0.283,0.13,0.447,0.508,0.175,0.305,0.356,0.419,1.0,0.535,0.4,0.344,0.34,0.336,0.274,0.248,0.243,0.201,0.187,0.175,0.169,0.158,0.156,0.155,0.137,0.136,0.129,0.12]
|
COD
|
2006546
|
C13H16N4O6
|
data_[H64C52N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9790]
_cell_length_b [16.2650]
_cell_length_c [10.3420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C13(N2O3)2]
_chemical_formula_sum '[H64 C52 N16 O24]'
_cell_volume [1489.0978]
_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 0.0168 0.2102 0.5849 1
H H1 4 0.0539 0.0438 0.9404 1
H H2 4 0.1324 0.7262 0.8420 1
H H3 4 0.1372 0.6523 0.9541 1
H H4 4 0.1390 0.1382 0.1095 1
H H5 4 0.1573 0.0990 0.3914 1
H H6 4 0.2459 0.6501 0.2218 1
H H7 4 0.2499 0.5592 0.1482 1
H H8 4 0.2625 0.7089 0.6639 1
H H9 4 0.2687 0.0643 0.1185 1
H H10 4 0.2936 0.0525 0.4946 1
H H11 4 0.2952 0.6098 0.6392 1
H H12 4 0.3368 0.1091 0.3719 1
H H13 4 0.3974 0.1896 0.1176 1
H H14 4 0.3982 0.5905 0.2557 1
H H15 4 0.4053 0.6611 0.7579 1
C C16 4 0.0088 0.6231 0.7743 1
C C17 4 0.0702 0.6832 0.8797 1
C C18 4 0.1257 0.2303 0.8680 1
C C19 4 0.1441 0.0797 0.9298 1
C C20 4 0.2176 0.1111 0.0611 1
C C21 4 0.2185 0.5515 0.3410 1
C C22 4 0.2667 0.1036 0.4386 1
C C23 4 0.2817 0.1777 0.5244 1
C C24 4 0.2832 0.5911 0.2340 1
C C25 4 0.3305 0.1729 0.0321 1
C C26 4 0.3447 0.6658 0.6650 1
C C27 4 0.4027 0.0609 0.8835 1
C C28 4 0.4473 0.6881 0.5712 1
N N29 4 0.0881 0.1479 0.8407 1
N N30 4 0.2483 0.2432 0.9666 1
N N31 4 0.2565 0.0323 0.8739 1
N N32 4 0.4298 0.1376 0.9452 1
O O33 4 0.0372 0.5506 0.7859 1
O O34 4 0.0538 0.2137 0.3128 1
O O35 4 0.1306 0.5859 0.3980 1
O O36 4 0.3272 0.1743 0.6400 1
O O37 4 0.4312 0.7487 0.0093 1
O O38 4 0.4979 0.5221 0.6539 1
]
|
[0.254,0.164,0.114,0.358,0.352,0.268,0.159,0.491,0.387,0.326,0.17,0.2,0.829,0.687,0.202,0.228,0.423,0.371,0.411,0.523,1.0,0.858,0.581,0.578,0.56,0.497,0.489,0.481,0.477,0.471,0.452,0.449,0.395,0.388,0.376,0.371,0.37,0.37,0.361,0.346]
|
COD
|
2219319
|
C22H24Br4Cu2N4O6
|
data_[Cu8H96C88Br16N16O24]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.2685]
_cell_length_b [9.1275]
_cell_length_c [14.4731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH12C11Br2N2O3]
_chemical_formula_sum '[Cu8 H96 C88 Br16 N16 O24]'
_cell_volume [2760.3385]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0893 0.4124 0.5077 1.0
H H1 8 0.0010 0.1415 0.8465 1.0
H H2 8 0.0374 0.2654 0.0763 1.0
H H3 8 0.0727 0.0438 0.1478 1.0
H H4 8 0.0910 0.3910 0.2700 1.0
H H5 8 0.1098 0.0990 0.9065 1.0
H H6 8 0.1210 0.3957 0.7238 1.0
H H7 8 0.1260 0.3340 0.2150 1.0
H H8 8 0.1650 0.3060 0.3940 1.0
H H9 8 0.1792 0.2528 0.8379 1.0
H H10 8 0.2256 0.0045 0.1356 1.0
H H11 8 0.2320 0.0486 0.7951 1.0
H H12 8 0.2410 0.0520 0.4840 1.0
C C13 8 0.0078 0.1923 0.0816 1.0
C C14 8 0.0145 0.0511 0.8725 1.0
C C15 8 0.0295 0.0584 0.1234 1.0
C C16 8 0.0795 0.0259 0.9077 1.0
C C17 8 0.0974 0.1111 0.4443 1.0
C C18 8 0.1432 0.3159 0.7059 1.0
C C19 8 0.1666 0.1538 0.4830 1.0
C C20 8 0.1724 0.1751 0.5888 1.0
C C21 8 0.1773 0.2300 0.7748 1.0
C C22 8 0.2058 0.0783 0.6545 1.0
C C23 8 0.2088 0.1091 0.7493 1.0
Br Br24 8 0.0214 0.4571 0.8814 1.0
Br Br25 8 0.1544 0.3736 0.0569 1.0
N N26 8 0.0544 0.2175 0.4509 1.0
N N27 8 0.1400 0.2914 0.6142 1.0
O O28 8 0.1174 0.3109 0.2691 1.0
O O29 8 0.1794 0.2937 0.4473 1.0
O O30 8 0.2056 0.0447 0.4596 1.0
]
|
[0.542,0.785,0.381,0.785,0.542,0.138,0.623,0.491,0.548,0.697,0.745,0.785,0.542,0.697,0.66,0.524,0.606,0.751,0.491,0.138,1.0,0.853,0.748,0.678,0.676,0.638,0.59,0.567,0.562,0.542,0.488,0.461,0.454,0.452,0.423,0.416,0.397,0.384,0.378,0.355]
|
COD
|
2016060
|
C15H14ClIN2O5S
|
data_[H112C120S8I8N16Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
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 [33.4030]
_cell_length_b [5.9020]
_cell_length_c [19.9700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C15SIN2ClO5]
_chemical_formula_sum '[H112 C120 S8 I8 N16 Cl8 O40]'
_cell_volume [3580.7838]
_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 0.0010 0.3500 0.4670 1.0
H H1 8 0.0714 0.2257 0.1141 1.0
H H2 8 0.0817 0.2744 0.7125 1.0
H H3 8 0.1286 0.1375 0.9634 1.0
H H4 8 0.1311 0.2646 0.3752 1.0
H H5 8 0.1462 0.0606 0.7672 1.0
H H6 8 0.1480 0.2492 0.1677 1.0
H H7 8 0.1834 0.4639 0.6339 1.0
H H8 8 0.1959 0.4768 0.4299 1.0
H H9 8 0.2163 0.0420 0.9180 1.0
H H10 8 0.2188 0.0550 0.8500 1.0
H H11 8 0.2192 0.0980 0.2370 1.0
H H12 8 0.2370 0.2400 0.2990 1.0
H H13 8 0.2380 0.2350 0.9020 1.0
C C14 8 0.0520 0.1829 0.4755 1.0
C C15 8 0.0703 0.0112 0.4514 1.0
C C16 8 0.0805 0.3368 0.5305 1.0
C C17 8 0.0851 0.3460 0.1000 1.0
C C18 8 0.1009 0.4784 0.2901 1.0
C C19 8 0.1049 0.3242 0.7569 1.0
C C20 8 0.1165 0.0163 0.9803 1.0
C C21 8 0.1268 0.3114 0.5590 1.0
C C22 8 0.1313 0.3585 0.1321 1.0
C C23 8 0.1343 0.4024 0.3533 1.0
C C24 8 0.1431 0.1993 0.7887 1.0
C C25 8 0.1439 0.1285 0.5321 1.0
C C26 8 0.1522 0.4728 0.6123 1.0
C C27 8 0.1727 0.4732 0.8854 1.0
C C28 8 0.1770 0.2778 0.8523 1.0
S S29 8 0.2017 0.0947 0.5635 1.0
I I30 8 0.0293 0.2127 0.8711 1.0
N N31 8 0.0602 0.4944 0.0512 1.0
N N32 8 0.2169 0.1416 0.8863 1.0
Cl Cl33 8 0.0530 0.3201 0.2500 1.0
O O34 8 0.0084 0.2083 0.4477 1.0
O O35 8 0.2082 0.0879 0.0200 1.0
O O36 8 0.2191 0.0315 0.6412 1.0
O O37 8 0.2192 0.3089 0.5529 1.0
O O38 8 0.2230 0.1232 0.2761 1.0
]
|
[0.581,0.129,0.334,0.278,0.556,0.391,0.424,0.591,0.411,0.74,0.969,0.491,0.254,0.365,0.789,0.543,0.415,0.16,0.666,0.762,1.0,0.745,0.464,0.454,0.445,0.336,0.315,0.258,0.255,0.245,0.22,0.191,0.172,0.152,0.147,0.144,0.143,0.139,0.127,0.126]
|
COD
|
2203648
|
C16H19N5O4Zn
|
data_[Zn4H76C64N20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7310]
_cell_length_b [18.3340]
_cell_length_c [12.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH19C16N5O4]
_chemical_formula_sum '[Zn4 H76 C64 N20 O16]'
_cell_volume [1804.6068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2476 0.5938 0.2649 1.0
H H1 4 0.0101 0.2195 0.0319 1.0
H H2 4 0.0502 0.5679 0.5825 1.0
H H3 4 0.1003 0.0650 0.5582 1.0
H H4 4 0.1005 0.1212 0.8999 1.0
H H5 4 0.1042 0.0850 0.0101 1.0
H H6 4 0.1450 0.0270 0.2320 1.0
H H7 4 0.1644 0.6485 0.7828 1.0
H H8 4 0.1760 0.2023 0.1962 1.0
H H9 4 0.2575 0.0297 0.4196 1.0
H H10 4 0.2689 0.6622 0.6911 1.0
H H11 4 0.2729 0.0836 0.7203 1.0
H H12 4 0.3124 0.1999 0.7895 1.0
H H13 4 0.3685 0.0405 0.1352 1.0
H H14 4 0.3699 0.6426 0.8036 1.0
H H15 4 0.4142 0.2202 0.5203 1.0
H H16 4 0.4144 0.6728 0.9621 1.0
H H17 4 0.4281 0.5551 0.0670 1.0
H H18 4 0.4350 0.5896 0.5040 1.0
H H19 4 0.4377 0.7357 0.0456 1.0
C C20 4 0.0403 0.1709 0.5263 1.0
C C21 4 0.0628 0.2407 0.5695 1.0
C C22 4 0.0650 0.6592 0.0810 1.0
C C23 4 0.0732 0.0779 0.9356 1.0
C C24 4 0.1175 0.1120 0.5849 1.0
C C25 4 0.1626 0.2490 0.1677 1.0
C C26 4 0.1751 0.0149 0.9034 1.0
C C27 4 0.2196 0.1231 0.6824 1.0
C C28 4 0.2430 0.1926 0.7240 1.0
C C29 4 0.2706 0.6680 0.7651 1.0
C C30 4 0.2841 0.7474 0.7925 1.0
C C31 4 0.3185 0.0350 0.3641 1.0
C C32 4 0.3769 0.7269 0.3964 1.0
C C33 4 0.3814 0.0413 0.2080 1.0
C C34 4 0.4612 0.7208 0.9782 1.0
C C35 4 0.4919 0.0492 0.3709 1.0
N N36 4 0.1204 0.7198 0.1328 1.0
N N37 4 0.2141 0.7018 0.2298 1.0
N N38 4 0.2524 0.0302 0.2612 1.0
N N39 4 0.3754 0.6577 0.4087 1.0
N N40 4 0.4694 0.5536 0.2279 1.0
O O41 4 0.0921 0.5941 0.1144 1.0
O O42 4 0.0988 0.5248 0.3268 1.0
O O43 4 0.3254 0.0036 0.9484 1.0
O O44 4 0.4626 0.6342 0.5054 1.0
]
|
[0.281,0.578,0.252,0.316,0.339,0.299,0.148,0.352,0.107,0.575,0.281,0.543,0.324,0.454,0.427,0.6,0.421,0.259,0.419,0.175,1.0,0.39,0.292,0.235,0.218,0.217,0.211,0.198,0.17,0.165,0.151,0.141,0.139,0.13,0.128,0.126,0.123,0.115,0.11,0.107]
|
COD
|
2220496
|
C21H18N2O5S
|
data_[H72C84S4N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6944]
_cell_length_b [33.6260]
_cell_length_c [7.9426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C21SN2O5]
_chemical_formula_sum '[H72 C84 S4 N8 O20]'
_cell_volume [1840.4360]
_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 0.0026 0.7348 0.6951 1.0
H H1 4 0.0355 0.1783 0.5832 1.0
H H2 4 0.0367 0.5628 0.5952 1.0
H H3 4 0.0917 0.1367 0.2257 1.0
H H4 4 0.0957 0.7486 0.0643 1.0
H H5 4 0.1166 0.0020 0.2219 1.0
H H6 4 0.1176 0.7238 0.2447 1.0
H H7 4 0.1781 0.1855 0.0657 1.0
H H8 4 0.1929 0.5953 0.9453 1.0
H H9 4 0.2477 0.0930 0.9402 1.0
H H10 4 0.2816 0.6390 0.2210 1.0
H H11 4 0.3196 0.1430 0.7591 1.0
H H12 4 0.3245 0.0910 0.4150 1.0
H H13 4 0.3336 0.2471 0.9069 1.0
H H14 4 0.3621 0.5694 0.9343 1.0
H H15 4 0.3802 0.7186 0.9111 1.0
H H16 4 0.4685 0.0601 0.8577 1.0
H H17 4 0.4952 0.1867 0.0942 1.0
C C18 4 0.0003 0.0105 0.7940 1.0
C C19 4 0.0316 0.7412 0.1423 1.0
C C20 4 0.0487 0.0488 0.8686 1.0
C C21 4 0.1177 0.5480 0.1568 1.0
C C22 4 0.1304 0.5083 0.2446 1.0
C C23 4 0.1535 0.1865 0.5831 1.0
C C24 4 0.1543 0.2195 0.4764 1.0
C C25 4 0.2195 0.0668 0.8904 1.0
C C26 4 0.2198 0.1376 0.2367 1.0
C C27 4 0.2708 0.1663 0.1417 1.0
C C28 4 0.3028 0.0098 0.7686 1.0
C C29 4 0.3177 0.5817 0.0215 1.0
C C30 4 0.3230 0.1656 0.6887 1.0
C C31 4 0.3304 0.2307 0.4797 1.0
C C32 4 0.3512 0.0477 0.8416 1.0
C C33 4 0.3571 0.1105 0.3473 1.0
C C34 4 0.4069 0.5174 0.1972 1.0
C C35 4 0.4098 0.6390 0.2322 1.0
C C36 4 0.4584 0.1670 0.1581 1.0
C C37 4 0.4978 0.1774 0.6922 1.0
C C38 4 0.4988 0.7103 0.9128 1.0
S S39 4 0.2844 0.6514 0.6637 1.0
N N40 4 0.2883 0.5513 0.1332 1.0
N N41 4 0.4630 0.6114 0.1403 1.0
O O42 4 0.0063 0.0730 0.3896 1.0
O O43 4 0.1592 0.6552 0.7561 1.0
O O44 4 0.2071 0.6709 0.4812 1.0
O O45 4 0.3434 0.6105 0.6573 1.0
O O46 4 0.4402 0.0134 0.3092 1.0
]
|
[0.426,0.903,0.058,0.731,0.508,0.154,0.52,0.9,0.38,0.397,0.835,0.839,0.522,0.284,0.657,0.771,0.774,0.657,0.383,0.603,1.0,0.802,0.718,0.637,0.636,0.55,0.543,0.53,0.511,0.394,0.391,0.348,0.325,0.325,0.325,0.281,0.203,0.183,0.177,0.176]
|
COD
|
2010765
|
C30H58N2O5
|
data_[H232C120N8O20]
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 [10.1550]
_cell_length_b [15.6380]
_cell_length_c [20.1020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H58C30N2O5]
_chemical_formula_sum '[H232 C120 N8 O20]'
_cell_volume [3089.7556]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0166 0.0430 0.4072 1.0
H H1 8 0.0341 0.4014 0.0614 1.0
H H2 8 0.0472 0.4074 0.8364 1.0
H H3 8 0.0668 0.1840 0.1049 1.0
H H4 8 0.0690 0.2680 0.2630 1.0
H H5 8 0.0830 0.0575 0.0455 1.0
H H6 8 0.0900 0.2530 0.8430 1.0
H H7 8 0.0970 0.1021 0.8303 1.0
H H8 8 0.0996 0.4209 0.0002 1.0
H H9 8 0.1120 0.1359 0.1757 1.0
H H10 8 0.1288 0.4626 0.5779 1.0
H H11 8 0.1314 0.2919 0.5072 1.0
H H12 8 0.1326 0.4512 0.3403 1.0
H H13 8 0.1366 0.0722 0.6021 1.0
H H14 8 0.1414 0.4195 0.7861 1.0
H H15 8 0.1516 0.0279 0.6737 1.0
H H16 8 0.1531 0.4689 0.1816 1.0
H H17 8 0.1538 0.3097 0.1568 1.0
H H18 8 0.1554 0.1932 0.5168 1.0
H H19 8 0.1593 0.2818 0.0424 1.0
H H20 8 0.1639 0.1191 0.7691 1.0
H H21 8 0.1651 0.2821 0.3874 1.0
H H22 8 0.1710 0.4944 0.4130 1.0
H H23 8 0.1740 0.2700 0.7870 1.0
H H24 8 0.1862 0.1835 0.3973 1.0
H H25 8 0.2091 0.1618 0.9477 1.0
H H26 8 0.2129 0.0212 0.3136 1.0
H H27 8 0.2218 0.3421 0.9170 1.0
H H28 8 0.2303 0.0025 0.4290 1.0
C C29 8 0.0776 0.0538 0.0929 1.0
C C30 8 0.1196 0.4107 0.0493 1.0
C C31 8 0.1228 0.1379 0.1291 1.0
C C32 8 0.1401 0.4179 0.8342 1.0
C C33 8 0.1647 0.0201 0.6279 1.0
C C34 8 0.1738 0.2618 0.6462 1.0
C C35 8 0.1831 0.1087 0.8181 1.0
C C36 8 0.1864 0.4962 0.3674 1.0
C C37 8 0.1902 0.4889 0.0874 1.0
C C38 8 0.2005 0.2484 0.5225 1.0
C C39 8 0.2073 0.3307 0.0666 1.0
C C40 8 0.2297 0.3458 0.8695 1.0
C C41 8 0.2333 0.2380 0.4022 1.0
C C42 8 0.2336 0.4730 0.1641 1.0
C C43 8 0.2399 0.3155 0.1436 1.0
N N44 8 0.1777 0.2639 0.8340 1.0
O O45 8 0.0497 0.2507 0.6218 1.0
O O46 8 0.2289 0.2732 0.7082 1.0
O O47 4 0.0000 0.3095 0.2500 1.0
]
|
[0.237,0.202,0.278,0.483,0.442,0.697,0.381,0.447,0.237,0.237,0.324,0.993,0.517,0.331,0.638,0.284,0.506,0.336,0.336,0.346,1.0,0.968,0.667,0.482,0.369,0.242,0.202,0.183,0.162,0.158,0.143,0.137,0.133,0.126,0.117,0.116,0.114,0.113,0.112,0.11]
|
COD
|
2235025
|
C18H22BrN3OS
|
data_[H44C36S2Br2N6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8276]
_cell_length_b [9.2782]
_cell_length_c [14.5907]
_cell_angle_alpha [88.8120]
_cell_angle_beta [86.0850]
_cell_angle_gamma [75.3940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C18SBrN3O]
_chemical_formula_sum '[H44 C36 S2 Br2 N6 O2]'
_cell_volume [892.3257]
_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 0.0140 0.1246 0.9566 1.0
H H1 2 0.0555 0.4468 0.5706 1.0
H H2 2 0.0691 0.0272 0.2967 1.0
H H3 2 0.0830 0.3570 0.8370 1.0
H H4 2 0.1006 0.1627 0.6828 1.0
H H5 2 0.1106 0.8732 0.7598 1.0
H H6 2 0.1518 0.0120 0.1332 1.0
H H7 2 0.1613 0.8515 0.1782 1.0
H H8 2 0.1701 0.9756 0.9186 1.0
H H9 2 0.2240 0.5702 0.6646 1.0
H H10 2 0.2429 0.7288 0.4038 1.0
H H11 2 0.2573 0.0103 0.6503 1.0
H H12 2 0.2725 0.4614 0.0001 1.0
H H13 2 0.2907 0.2007 0.9851 1.0
H H14 2 0.3945 0.5459 0.9302 1.0
H H15 2 0.4083 0.8490 0.5007 1.0
H H16 2 0.4143 0.1497 0.7447 1.0
H H17 2 0.4158 0.9908 0.7902 1.0
H H18 2 0.4236 0.6917 0.0754 1.0
H H19 2 0.4259 0.7230 0.7124 1.0
H H20 2 0.4621 0.3302 0.8316 1.0
H H21 2 0.4754 0.0985 0.9242 1.0
C C22 2 0.0344 0.9766 0.7469 1.0
C C23 2 0.0692 0.9490 0.1639 1.0
C C24 2 0.0854 0.0737 0.9003 1.0
C C25 2 0.1143 0.5469 0.8893 1.0
C C26 2 0.1412 0.4853 0.2087 1.0
C C27 2 0.1798 0.0648 0.7043 1.0
C C28 2 0.1978 0.4123 0.5753 1.0
C C29 2 0.2987 0.4847 0.6314 1.0
C C30 2 0.3088 0.4741 0.9341 1.0
C C31 2 0.3089 0.2883 0.5262 1.0
C C32 2 0.3271 0.0883 0.7733 1.0
C C33 2 0.3601 0.1879 0.9229 1.0
C C34 2 0.3846 0.6922 0.4095 1.0
C C35 2 0.3892 0.4898 0.2987 1.0
C C36 2 0.4417 0.3241 0.8992 1.0
C C37 2 0.4539 0.3451 0.2697 1.0
C C38 2 0.4825 0.7643 0.4666 1.0
C C39 2 0.4927 0.5654 0.3599 1.0
S S40 2 0.2894 0.3026 0.1966 1.0
Br Br41 2 0.1720 0.1870 0.4506 1.0
N N42 2 0.0331 0.4599 0.8368 1.0
N N43 2 0.2084 0.5689 0.2635 1.0
N N44 2 0.2166 0.1631 0.8569 1.0
O O45 2 0.0331 0.6801 0.9011 1.0
]
|
[0.259,0.461,0.301,0.549,0.338,0.546,0.453,0.432,0.22,0.32,0.635,0.51,0.506,0.444,0.203,0.531,0.572,0.349,0.397,0.487,1.0,0.654,0.418,0.394,0.375,0.35,0.347,0.333,0.321,0.32,0.314,0.311,0.303,0.284,0.281,0.269,0.26,0.256,0.255,0.252]
|
COD
|
2219751
|
C24H43NNiO3P2
|
data_[Ni8P16H344C192N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [Fdd2]
_cell_length_a [12.6350]
_cell_length_b [24.0023]
_cell_length_c [17.6528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [NiP2H43C24NO3]
_chemical_formula_sum '[Ni8 P16 H344 C192 N8 O24]'
_cell_volume [5353.5481]
_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 0.0000 0.0000 0.9054 1.0
P P1 16 0.0782 0.2672 0.1676 1.0
H H2 16 0.0054 0.2851 0.2882 1.0
H H3 16 0.0057 0.1623 0.4939 1.0
H H4 16 0.0176 0.3615 0.7468 1.0
H H5 16 0.0240 0.1331 0.1063 1.0
H H6 16 0.0538 0.1890 0.0636 1.0
H H7 16 0.0590 0.1866 0.2743 1.0
H H8 16 0.0607 0.2829 0.0092 1.0
H H9 16 0.0628 0.2166 0.5244 1.0
H H10 16 0.0663 0.3293 0.5707 1.0
H H11 16 0.0665 0.1348 0.6898 1.0
H H12 16 0.0770 0.3364 0.2625 1.0
H H13 16 0.0782 0.1042 0.8373 1.0
H H14 16 0.0833 0.3999 0.0741 1.0
H H15 16 0.0879 0.0693 0.4330 1.0
H H16 16 0.0970 0.1442 0.2112 1.0
H H17 16 0.1016 0.0080 0.4014 1.0
H H18 16 0.1051 0.2847 0.4110 1.0
H H19 16 0.1082 0.1225 0.6069 1.0
H H20 16 0.1163 0.4303 0.8962 1.0
H H21 16 0.1170 0.3834 0.1575 1.0
H H22 16 0.1226 0.0205 0.4882 1.0
H H23 8 0.0000 0.0000 0.2275 1.0
C C24 16 0.0016 0.3054 0.0264 1.0
C C25 16 0.0019 0.1710 0.0960 1.0
C C26 16 0.0071 0.2971 0.6698 1.0
C C27 16 0.0213 0.3242 0.1075 1.0
C C28 16 0.0368 0.1646 0.2311 1.0
C C29 16 0.0721 0.2956 0.2637 1.0
C C30 16 0.0813 0.1510 0.6407 1.0
C C31 16 0.0856 0.0213 0.0558 1.0
C C32 16 0.0860 0.0208 0.1346 1.0
C C33 16 0.1061 0.3696 0.1065 1.0
C C34 16 0.1214 0.2852 0.6871 1.0
C C35 8 0.0000 0.0000 0.0137 1.0
C C36 8 0.0000 0.0000 0.1742 1.0
N N37 16 0.0188 0.4881 0.2454 0.5
O O38 16 0.0140 0.4795 0.2974 0.5
O O39 16 0.0616 0.4439 0.2645 0.5
O O40 8 0.0000 0.0000 0.6794 1.0
]
|
[0.423,0.785,0.649,0.314,0.687,0.687,0.314,0.209,0.819,0.331,0.331,0.423,0.418,0.649,0.344,0.423,0.804,0.714,0.601,0.745,1.0,0.938,0.618,0.604,0.453,0.447,0.393,0.392,0.367,0.362,0.359,0.297,0.284,0.275,0.273,0.243,0.242,0.234,0.234,0.234]
|
COD
|
4350820
|
C6H14N7NdO10
|
data_[Nd4H56C24N28O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [11.9718]
_cell_length_b [6.8227]
_cell_length_c [20.0226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdH14C6N7O10]
_chemical_formula_sum '[Nd4 H56 C24 N28 O40]'
_cell_volume [1368.7525]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.3412 0.1362 0.3239 1.0
H H1 4 0.0941 0.0250 0.3054 1.0
H H2 4 0.1037 0.6237 0.7546 1.0
H H3 4 0.1482 0.0152 0.7553 1.0
H H4 4 0.1931 0.0119 0.8378 1.0
H H5 4 0.2640 0.1636 0.4462 1.0
H H6 4 0.2910 0.6841 0.7040 1.0
H H7 4 0.3180 0.1666 0.9464 1.0
H H8 4 0.3649 0.7154 0.9296 1.0
H H9 4 0.3667 0.6827 0.0933 1.0
H H10 4 0.3837 0.0270 0.6023 1.0
H H11 4 0.4266 0.6827 0.7512 1.0
H H12 4 0.4422 0.5642 0.5588 1.0
H H13 4 0.4487 0.5582 0.3792 1.0
H H14 4 0.4969 0.6581 0.9597 1.0
C C15 4 0.0094 0.6766 0.1096 1.0
C C16 4 0.0529 0.1868 0.1068 1.0
C C17 4 0.0967 0.7317 0.5357 1.0
C C18 4 0.1393 0.2074 0.5273 1.0
C C19 4 0.1719 0.6356 0.4563 1.0
C C20 4 0.2778 0.2449 0.6631 1.0
N N21 4 0.0321 0.2365 0.0328 1.0
N N22 4 0.0479 0.6322 0.3879 1.0
N N23 4 0.1177 0.7241 0.1065 1.0
N N24 4 0.1177 0.1589 0.4570 1.0
N N25 4 0.1773 0.1954 0.1715 1.0
N N26 4 0.1983 0.6811 0.5303 1.0
N N27 4 0.2619 0.2022 0.5922 1.0
O O28 4 0.0266 0.6456 0.1766 1.0
O O29 4 0.1459 0.5498 0.7976 1.0
O O30 4 0.1985 0.0764 0.8014 1.0
O O31 4 0.2717 0.5917 0.4523 1.0
O O32 4 0.3328 0.2073 0.4458 1.0
O O33 4 0.3565 0.6561 0.7532 1.0
O O34 4 0.3918 0.2289 0.7271 1.0
O O35 4 0.4160 0.6587 0.9162 1.0
O O36 4 0.4230 0.5851 0.1059 1.0
O O37 4 0.4791 0.0619 0.8956 1.0
]
|
[0.464,0.948,0.29,0.228,0.342,0.538,0.629,0.538,0.165,0.228,0.477,0.629,0.458,0.456,0.288,0.773,0.479,0.634,0.89,0.46,1.0,0.557,0.552,0.524,0.511,0.456,0.454,0.404,0.392,0.379,0.361,0.355,0.348,0.336,0.328,0.328,0.327,0.326,0.315,0.314]
|
COD
|
2232894
|
C10H10Cl3N3
|
data_[H40C40N12Cl12]
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 [12.2952]
_cell_length_b [9.0696]
_cell_length_c [11.5407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C10(NCl)3]
_chemical_formula_sum '[H40 C40 N12 Cl12]'
_cell_volume [1211.9044]
_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 0.1540 0.5830 0.4590 1.0
H H1 4 0.1764 0.1656 0.2828 1.0
H H2 4 0.1957 0.1653 0.8240 1.0
H H3 4 0.2354 0.0609 0.4888 1.0
H H4 4 0.2648 0.2349 0.7419 1.0
H H5 4 0.3611 0.0410 0.1098 1.0
H H6 4 0.3829 0.5045 0.1682 1.0
H H7 4 0.3960 0.7397 0.4285 1.0
H H8 4 0.4552 0.1737 0.8934 1.0
H H9 4 0.4640 0.0870 0.2075 1.0
C C10 4 0.1048 0.7229 0.6199 1.0
C C11 4 0.2152 0.6518 0.6075 1.0
C C12 4 0.2332 0.2455 0.3079 1.0
C C13 4 0.3101 0.1023 0.5057 1.0
C C14 4 0.3294 0.2012 0.4227 1.0
C C15 4 0.3963 0.5880 0.7441 1.0
C C16 4 0.3980 0.0631 0.6126 1.0
C C17 4 0.4402 0.2410 0.9493 1.0
C C18 4 0.4710 0.7201 0.9445 1.0
C C19 4 0.4914 0.6222 0.8608 1.0
N N20 4 0.2167 0.5807 0.5132 1.0
N N21 4 0.3070 0.6766 0.7131 1.0
N N22 4 0.4092 0.0281 0.1792 1.0
Cl Cl23 4 0.0160 0.2086 0.0160 1.0
Cl Cl24 4 0.0723 0.6284 0.7389 1.0
Cl Cl25 4 0.1272 0.5887 0.1592 1.0
]
|
[0.364,0.48,0.449,0.496,0.476,0.579,0.332,0.371,0.36,0.236,0.707,0.244,0.379,0.386,0.351,0.498,0.277,0.397,0.401,0.48,1.0,0.898,0.704,0.572,0.552,0.497,0.488,0.478,0.452,0.442,0.436,0.408,0.406,0.392,0.359,0.355,0.352,0.337,0.337,0.325]
|
COD
|
2233168
|
C8H8ClN3O4
|
data_[H32C32N12Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3974]
_cell_length_b [5.5167]
_cell_length_c [20.0654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8N3ClO4]
_chemical_formula_sum '[H32 C32 N12 Cl4 O16]'
_cell_volume [1035.8561]
_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 0.0086 0.7023 0.6757 1.0
H H1 4 0.2049 0.7265 0.4714 1.0
H H2 4 0.2848 0.0660 0.3469 1.0
H H3 4 0.2921 0.7015 0.0703 1.0
H H4 4 0.3160 0.1967 0.7104 1.0
H H5 4 0.3760 0.2250 0.5110 1.0
H H6 4 0.4020 0.6160 0.8604 1.0
H H7 4 0.4062 0.5370 0.2941 1.0
C C8 4 0.0916 0.7456 0.2004 1.0
C C9 4 0.1508 0.5224 0.1840 1.0
C C10 4 0.2581 0.6000 0.4916 1.0
C C11 4 0.2681 0.1175 0.9488 1.0
C C12 4 0.2687 0.6948 0.7845 1.0
C C13 4 0.2727 0.0508 0.7201 1.0
C C14 4 0.3127 0.6453 0.5544 1.0
C C15 4 0.4012 0.0102 0.1028 1.0
N N16 4 0.1485 0.6152 0.7491 1.0
N N17 4 0.3286 0.5592 0.8335 1.0
N N18 4 0.3297 0.5917 0.2702 1.0
Cl Cl19 4 0.0713 0.1518 0.6199 1.0
O O20 4 0.2076 0.1168 0.8921 1.0
O O21 4 0.3431 0.1959 0.4705 1.0
O O22 4 0.4328 0.5756 0.6598 1.0
O O23 4 0.4406 0.2185 0.0857 1.0
]
|
[0.413,0.56,0.432,0.409,0.56,0.46,0.221,0.36,0.234,0.381,0.294,0.503,0.44,0.604,0.215,0.465,0.621,0.992,0.423,0.635,1.0,0.872,0.681,0.569,0.469,0.376,0.269,0.239,0.229,0.203,0.196,0.187,0.187,0.178,0.173,0.17,0.143,0.135,0.131,0.127]
|
COD
|
2216545
|
C8H10N2O3
|
data_[H180C144N36O54]
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 [R-3]
_cell_length_a [19.4079]
_cell_length_b [19.4079]
_cell_length_c [11.5250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H10C8N2O3]
_chemical_formula_sum '[H180 C144 N36 O54]'
_cell_volume [3759.4876]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 18 0.0001 0.8700 0.4891 1.0
H H1 18 0.0051 0.0887 0.1444 1.0
H H2 18 0.0118 0.1630 0.2146 1.0
H H3 18 0.0128 0.0917 0.2828 1.0
H H4 18 0.0148 0.6968 0.7577 1.0
H H5 18 0.0224 0.8463 0.3807 1.0
H H6 18 0.0281 0.7298 0.2516 1.0
H H7 18 0.0385 0.5438 0.7661 1.0
H H8 18 0.0445 0.8483 0.9661 1.0
H H9 18 0.0829 0.5291 0.1824 1.0
C C10 18 0.0014 0.4385 0.6835 1.0
C C11 18 0.0095 0.8946 0.7838 1.0
C C12 18 0.0156 0.4040 0.5868 1.0
C C13 18 0.0429 0.2599 0.8410 1.0
C C14 18 0.0472 0.5198 0.7000 1.0
C C15 18 0.0523 0.7848 0.5727 1.0
C C16 18 0.0804 0.2147 0.8573 1.0
C C17 18 0.1002 0.8726 0.9540 1.0
N N18 18 0.0426 0.8781 0.4460 1.0
N N19 18 0.0863 0.8515 0.5113 1.0
O O20 18 0.0036 0.7566 0.2546 1.0
O O21 18 0.0208 0.2621 0.4312 1.0
O O22 18 0.0656 0.1596 0.7737 1.0
]
|
[0.564,0.398,0.49,0.306,0.425,0.776,0.552,0.61,0.718,0.583,0.455,0.438,0.632,0.835,0.747,0.425,0.869,0.983,0.277,0.845,1.0,0.616,0.442,0.421,0.362,0.318,0.308,0.304,0.285,0.268,0.259,0.236,0.228,0.191,0.177,0.167,0.164,0.151,0.15,0.146]
|
COD
|
2227389
|
C20H20N2O8
|
data_[H80C80N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3450]
_cell_length_b [9.7240]
_cell_length_c [16.4970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C10NO4]
_chemical_formula_sum '[H80 C80 N8 O32]'
_cell_volume [1900.1243]
_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 0.0030 0.5113 0.7463 1.0
H H1 4 0.0147 0.2365 0.1738 1.0
H H2 4 0.0332 0.7241 0.1870 1.0
H H3 4 0.0852 0.0676 0.5229 1.0
H H4 4 0.0883 0.6319 0.5168 1.0
H H5 4 0.1037 0.6100 0.7880 1.0
H H6 4 0.1234 0.2463 0.4236 1.0
H H7 4 0.1610 0.1457 0.3110 1.0
H H8 4 0.2032 0.2491 0.7011 1.0
H H9 4 0.2318 0.7116 0.9408 1.0
H H10 4 0.2646 0.2405 0.3517 1.0
H H11 4 0.2886 0.5005 0.9961 1.0
H H12 4 0.2994 0.5168 0.4665 1.0
H H13 4 0.3180 0.7257 0.7521 1.0
H H14 4 0.3325 0.1846 0.5640 1.0
H H15 4 0.3756 0.5037 0.2794 1.0
H H16 4 0.3774 0.5137 0.8056 1.0
H H17 4 0.4008 0.1083 0.1216 1.0
H H18 4 0.4452 0.1782 0.3466 1.0
H H19 4 0.4941 0.6171 0.5904 1.0
C C20 4 0.0066 0.6814 0.6734 1.0
C C21 4 0.0243 0.6070 0.7571 1.0
C C22 4 0.0262 0.0932 0.6068 1.0
C C23 4 0.0449 0.1708 0.6887 1.0
C C24 4 0.0792 0.6203 0.6224 1.0
C C25 4 0.1187 0.1914 0.8760 1.0
C C26 4 0.1676 0.0552 0.9134 1.0
C C27 4 0.1706 0.1884 0.7354 1.0
C C28 4 0.1851 0.2407 0.3209 1.0
C C29 4 0.2342 0.0534 0.7453 1.0
C C30 4 0.2985 0.7050 0.9843 1.0
C C31 4 0.3321 0.5774 0.0175 1.0
C C32 4 0.3891 0.7177 0.7905 1.0
C C33 4 0.4049 0.1900 0.6007 1.0
C C34 4 0.4243 0.5895 0.8225 1.0
C C35 4 0.4301 0.5628 0.0827 1.0
C C36 4 0.4469 0.1854 0.1358 1.0
C C37 4 0.4506 0.6950 0.5717 1.0
C C38 4 0.4707 0.0736 0.6203 1.0
C C39 4 0.4885 0.6812 0.1093 1.0
N N40 4 0.3557 0.6810 0.5107 1.0
N N41 4 0.4511 0.6692 0.3116 1.0
O O42 4 0.0499 0.6690 0.5438 1.0
O O43 4 0.0594 0.5241 0.9228 1.0
O O44 4 0.1045 0.1073 0.5685 1.0
O O45 4 0.1110 0.5466 0.4148 1.0
O O46 4 0.1567 0.5414 0.6488 1.0
O O47 4 0.1898 0.5577 0.2324 1.0
O O48 4 0.2771 0.0591 0.9473 1.0
O O49 4 0.3442 0.0712 0.7698 1.0
]
|
[0.323,0.398,0.193,0.535,0.362,0.364,0.331,0.203,0.155,0.373,0.303,0.196,0.457,0.352,0.218,0.281,0.377,0.354,0.487,0.343,1.0,0.634,0.283,0.28,0.258,0.239,0.203,0.187,0.163,0.159,0.147,0.132,0.109,0.106,0.1,0.099,0.099,0.095,0.092,0.091]
|
COD
|
2226827
|
C22H18OS
|
data_[H36C44S2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.4968]
_cell_length_b [7.2025]
_cell_length_c [12.0783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H18C22SO]
_chemical_formula_sum '[H36 C44 S2 O2]'
_cell_volume [843.8066]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0354 0.4893 0.2454 1.0
H H1 2 0.0393 0.2287 0.0447 1.0
H H2 2 0.0395 0.1659 0.5212 1.0
H H3 2 0.1037 0.4793 0.7723 1.0
H H4 2 0.1282 0.9491 0.3482 1.0
H H5 2 0.1884 0.3690 0.9687 1.0
H H6 2 0.1944 0.6992 0.0731 1.0
H H7 2 0.1996 0.6959 0.5442 1.0
H H8 2 0.2031 0.0160 0.8195 1.0
H H9 2 0.2336 0.3477 0.2749 1.0
H H10 2 0.2485 0.2815 0.6138 1.0
H H11 2 0.3203 0.8741 0.7121 1.0
H H12 2 0.3611 0.1100 0.0251 1.0
H H13 2 0.3815 0.5199 0.7900 1.0
H H14 2 0.3914 0.1339 0.1646 1.0
H H15 2 0.4203 0.4841 0.9299 1.0
H H16 2 0.4740 0.2566 0.1038 1.0
H H17 2 0.4747 0.3519 0.3444 1.0
C C18 2 0.0045 0.2741 0.9648 1.0
C C19 2 0.0091 0.7388 0.5476 1.0
C C20 2 0.0115 0.9299 0.7109 1.0
C C21 2 0.0428 0.4221 0.8033 1.0
C C22 2 0.0634 0.3277 0.3913 1.0
C C23 2 0.0933 0.3569 0.9199 1.0
C C24 2 0.0949 0.9049 0.2680 1.0
C C25 2 0.1343 0.7563 0.1051 1.0
C C26 2 0.1516 0.7563 0.5867 1.0
C C27 2 0.1534 0.9461 0.7495 1.0
C C28 2 0.1863 0.8226 0.2230 1.0
C C29 2 0.2167 0.3182 0.4375 1.0
C C30 2 0.2232 0.8606 0.6864 1.0
C C31 2 0.2864 0.3366 0.3584 1.0
C C32 2 0.2935 0.2969 0.5594 1.0
C C33 2 0.3322 0.8084 0.3003 1.0
C C34 2 0.4289 0.3391 0.3982 1.0
C C35 2 0.4326 0.1348 0.1043 1.0
C C36 2 0.4371 0.2982 0.6013 1.0
C C37 2 0.4528 0.7879 0.2828 1.0
C C38 2 0.4578 0.4872 0.8661 1.0
C C39 2 0.4993 0.8221 0.4802 1.0
S S40 2 0.4775 0.7566 0.1483 1.0
O O41 2 0.3589 0.8273 0.4214 1.0
]
|
[0.273,0.216,0.235,0.347,0.253,0.274,0.233,0.287,0.251,0.188,0.289,0.383,0.812,0.385,0.499,0.432,0.74,0.728,0.318,0.378,1.0,0.995,0.889,0.844,0.817,0.724,0.628,0.613,0.601,0.6,0.571,0.524,0.517,0.45,0.442,0.438,0.41,0.404,0.39,0.384]
|
COD
|
2018359
|
C20H14ClN3O
|
data_[H112C160N24Cl8O8]
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 [C2/c]
_cell_length_a [16.7840]
_cell_length_b [9.6380]
_cell_length_c [21.6990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C20N3ClO]
_chemical_formula_sum '[H112 C160 N24 Cl8 O8]'
_cell_volume [3322.4586]
_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 0.0141 0.1163 0.0770 1.0
H H1 8 0.0267 0.1667 0.9751 1.0
H H2 8 0.0293 0.4251 0.9302 1.0
H H3 8 0.0378 0.4945 0.3303 1.0
H H4 8 0.0879 0.4452 0.5249 1.0
H H5 8 0.1079 0.3758 0.1206 1.0
H H6 8 0.1249 0.3034 0.7103 1.0
H H7 8 0.1559 0.1394 0.9577 1.0
H H8 8 0.1569 0.7635 0.0211 1.0
H H9 8 0.1667 0.4808 0.1728 1.0
H H10 8 0.1722 0.1607 0.4228 1.0
H H11 8 0.2058 0.3421 0.1538 1.0
H H12 8 0.2272 0.4392 0.9579 1.0
H H13 8 0.2397 0.4932 0.8563 1.0
C C14 8 0.0573 0.4901 0.4284 1.0
C C15 8 0.0631 0.4436 0.3692 1.0
C C16 8 0.0667 0.1043 0.0700 1.0
C C17 8 0.0743 0.1346 0.0094 1.0
C C18 8 0.0924 0.4133 0.4848 1.0
C C19 8 0.1065 0.3214 0.3681 1.0
C C20 8 0.1095 0.0823 0.7788 1.0
C C21 8 0.1153 0.1477 0.2834 1.0
C C22 8 0.1202 0.0874 0.7162 1.0
C C23 8 0.1212 0.2227 0.6843 1.0
C C24 8 0.1274 0.1602 0.2226 1.0
C C25 8 0.1283 0.0395 0.1865 1.0
C C26 8 0.1340 0.2898 0.4826 1.0
C C27 8 0.1359 0.0564 0.1203 1.0
C C28 8 0.1364 0.3069 0.2143 1.0
C C29 8 0.1424 0.2439 0.4243 1.0
C C30 8 0.1508 0.1184 0.9991 1.0
C C31 8 0.1559 0.3830 0.1608 1.0
C C32 8 0.2128 0.0397 0.1097 1.0
C C33 8 0.2201 0.0714 0.0492 1.0
N N34 8 0.1052 0.0288 0.3128 1.0
N N35 8 0.1152 0.2775 0.3075 1.0
N N36 8 0.1285 0.3754 0.2647 1.0
Cl Cl37 8 0.0997 0.2375 0.8175 1.0
O O38 8 0.1179 0.2404 0.6289 1.0
]
|
[0.481,0.313,0.495,0.426,0.716,0.419,0.136,0.619,0.758,0.702,0.507,0.417,0.776,0.289,0.371,0.243,0.236,0.289,0.533,0.607,1.0,0.451,0.275,0.27,0.262,0.206,0.186,0.185,0.167,0.165,0.164,0.156,0.152,0.147,0.147,0.145,0.14,0.134,0.134,0.133]
|
COD
|
2224016
|
C18H20N2NiO5
|
data_[Ni4H80C72N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7698]
_cell_length_b [27.0608]
_cell_length_c [7.4731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NiH20C18N2O5]
_chemical_formula_sum '[Ni4 H80 C72 N8 O20]'
_cell_volume [1773.4997]
_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 0.0456 0.2500 0.0404 1.0
H H1 8 0.0257 0.0772 0.2769 1.0
H H2 8 0.0306 0.5927 0.5321 1.0
H H3 8 0.0740 0.5407 0.6096 1.0
H H4 8 0.0881 0.7137 0.4774 1.0
H H5 8 0.0958 0.0664 0.8336 1.0
H H6 8 0.1204 0.5207 0.1209 1.0
H H7 8 0.1367 0.7137 0.2760 1.0
H H8 8 0.1840 0.1375 0.3803 1.0
H H9 8 0.1940 0.2256 0.3550 1.0
H H10 8 0.2418 0.1387 0.8532 1.0
C C11 8 0.0039 0.0656 0.3956 1.0
C C12 8 0.0129 0.0810 0.8904 1.0
C C13 8 0.0251 0.1305 0.9443 1.0
C C14 8 0.1014 0.6529 0.9676 1.0
C C15 8 0.1154 0.5533 0.0822 1.0
C C16 8 0.1637 0.1565 0.9075 1.0
C C17 8 0.1656 0.7250 0.3944 1.0
C C18 8 0.2323 0.6237 0.9385 1.0
C C19 8 0.2387 0.5753 0.9946 1.0
N N20 8 0.1893 0.2019 0.9426 1.0
O O21 8 0.1033 0.6988 0.9129 1.0
O O22 8 0.1389 0.0450 0.4723 1.0
O O23 4 0.1380 0.2500 0.3276 1.0
]
|
[0.073,0.136,0.707,0.373,0.367,0.15,0.264,0.967,0.395,0.766,0.284,0.838,0.449,0.271,0.382,0.948,0.933,0.859,0.823,0.171,1.0,0.363,0.299,0.229,0.216,0.201,0.199,0.174,0.095,0.087,0.085,0.08,0.077,0.067,0.064,0.062,0.061,0.06,0.059,0.056]
|
COD
|
2021850
|
C23H18
|
data_[H72C92]
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 [14.3054]
_cell_length_b [5.8354]
_cell_length_c [23.6251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C23]
_chemical_formula_sum '[H72 C92]'
_cell_volume [1588.9122]
_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 0.0050 0.7367 0.3279 1.0
H H1 4 0.0098 0.5948 0.7323 1.0
H H2 4 0.0273 0.2442 0.9309 1.0
H H3 4 0.1029 0.5079 0.5252 1.0
H H4 4 0.1182 0.2060 0.6397 1.0
H H5 4 0.1206 0.5921 0.9462 1.0
H H6 4 0.1478 0.6262 0.2584 1.0
H H7 4 0.1944 0.1816 0.3656 1.0
H H8 4 0.2160 0.0064 0.9341 1.0
H H9 4 0.2690 0.6776 0.2241 1.0
H H10 4 0.2901 0.6869 0.0558 1.0
H H11 4 0.3047 0.1590 0.3226 1.0
H H12 4 0.3474 0.7158 0.9597 1.0
H H13 4 0.3668 0.0656 0.6501 1.0
H H14 4 0.4173 0.6528 0.7347 1.0
H H15 4 0.4259 0.2333 0.5423 1.0
H H16 4 0.4833 0.6178 0.8826 1.0
H H17 4 0.4858 0.5425 0.9486 1.0
C C18 4 0.0514 0.1239 0.1832 1.0
C C19 4 0.0597 0.5730 0.7186 1.0
C C20 4 0.0962 0.2171 0.4755 1.0
C C21 4 0.1245 0.1576 0.1637 1.0
C C22 4 0.1412 0.1331 0.0315 1.0
C C23 4 0.1416 0.7384 0.7340 1.0
C C24 4 0.1516 0.0108 0.4846 1.0
C C25 4 0.2078 0.5072 0.6790 1.0
C C26 4 0.2142 0.7070 0.7140 1.0
C C27 4 0.2429 0.1882 0.0974 1.0
C C28 4 0.2485 0.2009 0.8762 1.0
C C29 4 0.2522 0.5454 0.0496 1.0
C C30 4 0.2613 0.0157 0.9168 1.0
C C31 4 0.2869 0.0324 0.1587 1.0
C C32 4 0.2976 0.1047 0.6056 1.0
C C33 4 0.3146 0.2149 0.8511 1.0
C C34 4 0.3401 0.6566 0.4323 1.0
C C35 4 0.3922 0.5676 0.6937 1.0
C C36 4 0.3956 0.0445 0.8675 1.0
C C37 4 0.4088 0.6457 0.4085 1.0
C C38 4 0.4669 0.0582 0.8432 1.0
C C39 4 0.4688 0.5547 0.6738 1.0
C C40 4 0.4955 0.6711 0.9259 1.0
]
|
[0.311,0.171,0.319,0.521,0.401,0.311,0.718,0.461,0.278,0.408,0.219,0.708,0.319,0.513,0.356,0.479,0.368,0.087,0.526,0.745,1.0,0.775,0.612,0.56,0.336,0.293,0.272,0.262,0.258,0.207,0.202,0.197,0.19,0.172,0.167,0.159,0.158,0.157,0.15,0.137]
|
COD
|
2243043
|
C18H19FN2O2
|
data_[H76C72N8O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9980]
_cell_length_b [7.9380]
_cell_length_c [28.4150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C18N2O2F]
_chemical_formula_sum '[H76 C72 N8 O8 F4]'
_cell_volume [1577.2933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0010 0.7143 0.7394 1.0
H H1 4 0.0261 0.1635 0.4270 1.0
H H2 4 0.0567 0.1142 0.1267 1.0
H H3 4 0.1001 0.5793 0.6312 1.0
H H4 4 0.1334 0.7475 0.8126 1.0
H H5 4 0.1785 0.6156 0.4694 1.0
H H6 4 0.2144 0.2139 0.8234 1.0
H H7 4 0.2281 0.6143 0.8469 1.0
H H8 4 0.2317 0.5872 0.7923 1.0
H H9 4 0.2457 0.0563 0.1948 1.0
H H10 4 0.3256 0.6126 0.1938 1.0
H H11 4 0.3371 0.0916 0.4479 1.0
H H12 4 0.3490 0.1286 0.8845 1.0
H H13 4 0.3508 0.1801 0.1614 1.0
H H14 4 0.3561 0.6992 0.5809 1.0
H H15 4 0.3976 0.5639 0.3887 1.0
H H16 4 0.4129 0.6810 0.9678 1.0
H H17 4 0.4599 0.5744 0.5474 1.0
H H18 4 0.4642 0.1214 0.2425 1.0
C C19 4 0.0422 0.2342 0.5518 1.0
C C20 4 0.0575 0.0534 0.4354 1.0
C C21 4 0.0797 0.0701 0.5644 1.0
C C22 4 0.1076 0.1471 0.7597 1.0
C C23 4 0.1383 0.0489 0.7207 1.0
C C24 4 0.1467 0.7253 0.4606 1.0
C C25 4 0.1572 0.0301 0.1260 1.0
C C26 4 0.1580 0.6297 0.8175 1.0
C C27 4 0.2010 0.1422 0.0456 1.0
C C28 4 0.2375 0.1460 0.7975 1.0
C C29 4 0.2416 0.0101 0.4477 1.0
C C30 4 0.2868 0.6527 0.9600 1.0
C C31 4 0.3014 0.5483 0.2203 1.0
C C32 4 0.3043 0.0657 0.1646 1.0
C C33 4 0.4019 0.5846 0.5778 1.0
C C34 4 0.4022 0.0468 0.7983 1.0
C C35 4 0.4291 0.5518 0.2584 1.0
C C36 4 0.4517 0.0468 0.8835 1.0
N N37 4 0.2425 0.0325 0.0803 1.0
N N38 4 0.4652 0.5515 0.6629 1.0
O O39 4 0.0183 0.0413 0.6815 1.0
O O40 4 0.2848 0.1409 0.0088 1.0
F F41 4 0.2629 0.0285 0.5769 1.0
]
|
[0.249,0.212,0.279,0.19,0.304,0.308,0.274,0.154,0.334,0.303,0.568,0.306,0.501,0.294,0.288,0.463,0.251,0.283,0.194,0.192,1.0,0.908,0.562,0.361,0.34,0.321,0.313,0.3,0.293,0.293,0.25,0.218,0.211,0.21,0.209,0.194,0.176,0.176,0.174,0.172]
|
COD
|
2109080
|
C2H5Br
|
data_[H20C8Br4]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2831]
_cell_length_b [9.4910]
_cell_length_c [7.6529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C2Br]
_chemical_formula_sum '[H20 C8 Br4]'
_cell_volume [325.0529]
_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 0.0650 0.5684 0.8056 1.0
H H1 4 0.0855 0.1947 0.2660 1.0
H H2 4 0.1257 0.6752 0.1498 1.0
H H3 4 0.1507 0.2238 0.9640 1.0
H H4 4 0.3297 0.6730 0.9381 1.0
C C5 4 0.0036 0.7411 0.1681 1.0
C C6 4 0.1919 0.6394 0.7991 1.0
Br Br7 4 0.4175 0.5546 0.6901 1.0
]
|
[0.701,0.572,0.504,0.479,0.836,0.349,0.542,0.62,0.694,0.391,0.738,0.845,0.634,0.947,0.594,0.871,0.439,0.401,0.372,0.774,1.0,0.741,0.688,0.682,0.667,0.61,0.593,0.568,0.554,0.542,0.509,0.472,0.435,0.425,0.388,0.38,0.367,0.362,0.359,0.358]
|
COD
|
2201949
|
C20H16N2O4
|
data_[H32C40N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [12.0961]
_cell_length_b [4.7750]
_cell_length_c [15.3516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H8C10NO2]
_chemical_formula_sum '[H32 C40 N4 O8]'
_cell_volume [878.6566]
_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 0.0185 0.6852 0.6410 1.0
H H1 2 0.0262 0.9374 0.7102 1.0
H H2 2 0.0582 0.7805 0.1229 1.0
H H3 2 0.0837 0.0793 0.9744 1.0
H H4 2 0.0907 0.3622 0.3467 1.0
H H5 2 0.1722 0.6396 0.7436 1.0
H H6 2 0.2051 0.1309 0.5166 1.0
H H7 2 0.2335 0.9272 0.3789 1.0
H H8 2 0.2349 0.7263 0.2347 1.0
H H9 2 0.2520 0.1776 0.6691 1.0
H H10 2 0.3152 0.4267 0.8408 1.0
H H11 2 0.3662 0.2471 0.2325 1.0
H H12 2 0.3700 0.4599 0.3790 1.0
H H13 2 0.3856 0.8916 0.7458 1.0
H H14 2 0.4313 0.5078 0.5184 1.0
H H15 2 0.4745 0.5559 0.6708 1.0
C C16 2 0.0177 0.3126 0.8702 1.0
C C17 2 0.0209 0.2849 0.3166 1.0
C C18 2 0.0441 0.4801 0.8026 1.0
C C19 2 0.1010 0.1929 0.9273 1.0
C C20 2 0.1546 0.5252 0.7905 1.0
C C21 2 0.2107 0.2396 0.9154 1.0
C C22 2 0.2391 0.4005 0.8481 1.0
C C23 2 0.2604 0.0127 0.5472 1.0
C C24 2 0.2809 0.3872 0.1122 1.0
C C25 2 0.2836 0.7902 0.4062 1.0
C C26 2 0.2844 0.5855 0.2604 1.0
C C27 2 0.2884 0.0400 0.6385 1.0
C C28 2 0.3133 0.8138 0.5014 1.0
C C29 2 0.3173 0.3903 0.2076 1.0
C C30 2 0.3189 0.5975 0.3535 1.0
C C31 2 0.3287 0.1661 0.0636 1.0
C C32 2 0.3673 0.8718 0.6839 1.0
C C33 2 0.3937 0.6447 0.5484 1.0
C C34 2 0.4188 0.9846 0.0905 1.0
C C35 2 0.4198 0.6741 0.6394 1.0
N N36 2 0.2994 0.1146 0.9761 1.0
N N37 2 0.3588 0.9234 0.9435 1.0
O O38 2 0.0446 0.0971 0.2504 1.0
O O39 2 0.2161 0.5615 0.0754 1.0
O O40 2 0.4344 0.8360 0.0126 1.0
O O41 2 0.4803 0.9333 0.1574 1.0
]
|
[0.655,0.643,0.304,0.244,0.451,0.427,0.235,0.283,0.903,0.263,0.389,0.923,0.509,0.162,0.418,0.244,0.636,0.906,0.221,0.585,1.0,0.841,0.561,0.501,0.461,0.412,0.405,0.351,0.345,0.33,0.324,0.307,0.296,0.29,0.262,0.257,0.255,0.252,0.247,0.229]
|
COD
|
2228413
|
C8H12Br2O4
|
data_[H24C16Br4O8]
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 [P2_1/c]
_cell_length_a [4.5580]
_cell_length_b [12.1340]
_cell_length_c [10.5540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C4BrO2]
_chemical_formula_sum '[H24 C16 Br4 O8]'
_cell_volume [583.6961]
_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 0.0310 0.1128 0.4817 1.0
H H1 4 0.2144 0.2161 0.4409 1.0
H H2 4 0.2315 0.0524 0.0384 1.0
H H3 4 0.3263 0.1405 0.5516 1.0
H H4 4 0.3405 0.0044 0.7834 1.0
H H5 4 0.4630 0.6089 0.4483 1.0
C C6 4 0.2255 0.1417 0.4715 1.0
C C7 4 0.2723 0.0741 0.2836 1.0
C C8 4 0.4369 0.0386 0.0570 1.0
C C9 4 0.4550 0.0027 0.1885 1.0
Br Br10 4 0.2382 0.6407 0.7060 1.0
O O11 4 0.0821 0.1380 0.2400 1.0
O O12 4 0.3762 0.0779 0.3857 1.0
]
|
[0.377,0.25,0.162,0.365,0.249,0.528,0.379,0.413,0.395,0.367,0.734,0.435,0.553,0.439,0.731,0.287,0.507,0.47,0.591,0.486,1.0,0.908,0.886,0.742,0.619,0.542,0.456,0.434,0.399,0.384,0.37,0.356,0.35,0.341,0.334,0.323,0.32,0.319,0.318,0.311]
|
COD
|
2209782
|
C18H15N3O4
|
data_[H30C36N6O8]
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 [8.7580]
_cell_length_b [9.7180]
_cell_length_c [10.1970]
_cell_angle_alpha [80.6960]
_cell_angle_beta [69.5000]
_cell_angle_gamma [79.4700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C18N3O4]
_chemical_formula_sum '[H30 C36 N6 O8]'
_cell_volume [794.7110]
_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 0.0057 0.7658 0.8155 1.0
H H1 2 0.0952 0.1136 0.9860 1.0
H H2 2 0.0969 0.6513 0.1577 1.0
H H3 2 0.1481 0.6823 0.5827 1.0
H H4 2 0.2154 0.3582 0.7749 1.0
H H5 2 0.2395 0.9089 0.6773 1.0
H H6 2 0.2910 0.9609 0.3621 1.0
H H7 2 0.2935 0.9173 0.9745 1.0
H H8 2 0.2973 0.4888 0.4617 1.0
H H9 2 0.3024 0.0192 0.7331 1.0
H H10 2 0.3647 0.4402 0.7017 1.0
H H11 2 0.3925 0.9784 0.5813 1.0
H H12 2 0.3925 0.2773 0.7288 1.0
H H13 2 0.3939 0.8431 0.1593 1.0
H H14 2 0.4431 0.3062 0.0983 1.0
C C15 2 0.0659 0.1846 0.4201 1.0
C C16 2 0.0695 0.7179 0.5365 1.0
C C17 2 0.0749 0.1536 0.1809 1.0
C C18 2 0.1303 0.1092 0.2937 1.0
C C19 2 0.1351 0.0825 0.0627 1.0
C C20 2 0.1698 0.5818 0.1913 1.0
C C21 2 0.1779 0.5823 0.3247 1.0
C C22 2 0.2506 0.9925 0.2858 1.0
C C23 2 0.2528 0.9667 0.0558 1.0
C C24 2 0.2538 0.4822 0.9650 1.0
C C25 2 0.2694 0.4786 0.1071 1.0
C C26 2 0.2890 0.4855 0.3718 1.0
C C27 2 0.3112 0.9224 0.1653 1.0
C C28 2 0.3269 0.3608 0.7648 1.0
C C29 2 0.3346 0.9445 0.6753 1.0
C C30 2 0.3775 0.3779 0.1550 1.0
C C31 2 0.3889 0.3828 0.2863 1.0
C C32 2 0.4961 0.7204 0.6567 1.0
N N33 2 0.0635 0.2451 0.6176 1.0
N N34 2 0.0684 0.6826 0.4143 1.0
N N35 2 0.1440 0.1652 0.5176 1.0
O O36 2 0.1772 0.5758 0.9143 1.0
O O37 2 0.3392 0.3712 0.9001 1.0
O O38 2 0.4403 0.8330 0.7271 1.0
O O39 2 0.4572 0.7040 0.5587 1.0
]
|
[0.298,0.23,0.242,0.274,0.209,0.305,0.295,0.614,0.571,0.131,0.539,0.358,0.451,0.503,0.604,0.501,0.454,0.5,0.138,0.274,1.0,0.236,0.217,0.192,0.146,0.131,0.13,0.096,0.083,0.071,0.052,0.052,0.047,0.044,0.04,0.04,0.04,0.039,0.038,0.033]
|
COD
|
2243504
|
C5H7CuINOS
|
data_[Cu8H56C40S8I8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [26.9820]
_cell_length_b [8.1950]
_cell_length_c [7.3510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CuH7C5SINO]
_chemical_formula_sum '[Cu8 H56 C40 S8 I8 N8 O8]'
_cell_volume [1625.4347]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.2190 0.1268 0.8207 1.0
H H1 8 0.0431 0.4582 0.3743 1.0
H H2 8 0.0450 0.0160 0.9230 1.0
H H3 8 0.0799 0.4041 0.5345 1.0
H H4 8 0.0943 0.3373 0.1541 1.0
H H5 8 0.1286 0.4534 0.2765 1.0
H H6 8 0.1584 0.2315 0.4424 1.0
H H7 8 0.1652 0.1885 0.2315 1.0
C C8 8 0.0376 0.2149 0.4374 1.0
C C9 8 0.0660 0.3711 0.4153 1.0
C C10 8 0.1081 0.3530 0.2775 1.0
C C11 8 0.1108 0.0557 0.3540 1.0
C C12 8 0.1403 0.2068 0.3285 1.0
S S13 8 0.1344 0.1311 0.8303 1.0
I I14 8 0.2341 0.4010 0.0090 1.0
N N15 8 0.0622 0.0703 0.4030 1.0
O O16 8 0.0057 0.2110 0.0135 1.0
]
|
[0.298,0.491,0.556,0.866,0.269,0.567,0.551,0.491,0.479,0.244,0.753,0.219,0.572,0.152,0.279,0.073,0.762,0.349,0.198,0.87,1.0,0.985,0.894,0.805,0.793,0.713,0.629,0.588,0.439,0.423,0.422,0.374,0.374,0.354,0.332,0.314,0.305,0.288,0.267,0.252]
|
COD
|
2209903
|
C21H6Br9N3O3
|
data_[H108C378Br162N54O54]
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 [R-3]
_cell_length_a [42.5240]
_cell_length_b [42.5240]
_cell_length_c [8.4270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H2C7Br3NO]
_chemical_formula_sum '[H108 C378 Br162 N54 O54]'
_cell_volume [13196.8975]
_cell_formula_units_Z [54]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 18 0.0149 0.3980 0.3806 1.0
H H1 18 0.0154 0.5811 0.0395 1.0
H H2 18 0.0196 0.9178 0.5854 1.0
H H3 18 0.0270 0.5478 0.6655 1.0
H H4 18 0.0331 0.0919 0.0072 1.0
H H5 18 0.0604 0.5531 0.2181 1.0
C C6 18 0.0022 0.6086 0.7002 1.0
C C7 18 0.0042 0.4135 0.1699 1.0
C C8 18 0.0055 0.8251 0.0092 1.0
C C9 18 0.0155 0.7423 0.1444 1.0
C C10 18 0.0200 0.2311 0.9067 1.0
C C11 18 0.0203 0.5961 0.9520 1.0
C C12 18 0.0246 0.8864 0.7499 1.0
C C13 18 0.0259 0.7272 0.0273 1.0
C C14 18 0.0268 0.9170 0.6889 1.0
C C15 18 0.0345 0.8845 0.9026 1.0
C C16 18 0.0377 0.7570 0.2746 1.0
C C17 18 0.0390 0.5503 0.4337 1.0
C C18 18 0.0402 0.9470 0.7873 1.0
C C19 18 0.0438 0.5482 0.5934 1.0
C C20 18 0.0469 0.9148 0.0010 1.0
C C21 18 0.0502 0.9464 0.9433 1.0
C C22 18 0.0525 0.2049 0.9344 1.0
C C23 18 0.0637 0.5512 0.3262 1.0
C C24 18 0.0736 0.5466 0.6462 1.0
C C25 18 0.0934 0.5493 0.3802 1.0
C C26 18 0.0980 0.5465 0.5405 1.0
Br Br27 18 0.0024 0.4481 0.6362 1.0
Br Br28 18 0.0049 0.2939 0.1510 1.0
Br Br29 18 0.0073 0.8451 0.6161 1.0
Br Br30 18 0.0095 0.0537 0.7051 1.0
Br Br31 18 0.0245 0.7776 0.4402 1.0
Br Br32 18 0.0474 0.4592 0.1602 1.0
Br Br33 18 0.0589 0.9119 0.2120 1.0
Br Br34 18 0.0799 0.5421 0.8635 1.0
Br Br35 18 0.0887 0.2062 0.5682 1.0
N N36 18 0.0105 0.7974 0.0456 1.0
N N37 18 0.0247 0.1735 0.9853 1.0
N N38 18 0.0527 0.2349 0.8951 1.0
O O39 18 0.0188 0.2608 0.8607 1.0
O O40 18 0.0360 0.8541 0.9560 1.0
O O41 18 0.0842 0.2040 0.9284 1.0
]
|
[0.472,0.918,0.371,0.459,0.635,0.336,0.795,0.383,0.949,0.258,0.623,0.874,0.823,0.648,0.739,0.969,0.241,0.793,0.211,0.485,1.0,0.997,0.784,0.637,0.637,0.599,0.579,0.557,0.548,0.545,0.531,0.465,0.462,0.459,0.456,0.453,0.448,0.438,0.425,0.408]
|
COD
|
2014566
|
C7H8AgF3N3O4S
|
data_[Ag4H32C28S4N12O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [C2/m]
_cell_length_a [18.6300]
_cell_length_b [7.2500]
_cell_length_c [9.5520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AgH8C7SN3O4F3]
_chemical_formula_sum '[Ag4 H32 C28 S4 N12 O16 F12]'
_cell_volume [1265.7248]
_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
[
Ag Ag0 4 0.1667 0.5000 0.3151 1.0
H H1 8 0.0666 0.1592 0.3206 1.0
H H2 8 0.0761 0.3898 0.5542 1.0
H H3 8 0.2200 0.3411 0.6582 1.0
H H4 4 0.0130 0.5000 0.7681 1.0
H H5 4 0.1139 0.5000 0.9497 1.0
C C6 8 0.1120 0.0946 0.3248 1.0
C C7 8 0.2345 0.0944 0.3367 1.0
C C8 4 0.0062 0.5000 0.8652 1.0
C C9 4 0.0660 0.5000 0.9728 1.0
C C10 4 0.1404 0.0000 0.9061 1.0
S S11 4 0.1159 0.0000 0.7115 1.0
N N12 8 0.1730 0.1913 0.3302 1.0
N N13 4 0.0605 0.5000 0.1100 1.0
O O14 8 0.0746 0.1656 0.6805 1.0
O O15 4 0.0836 0.5000 0.5098 1.0
O O16 4 0.1842 0.0000 0.6657 1.0
F F17 8 0.1802 0.1485 0.9493 1.0
F F18 4 0.0831 0.0000 0.9630 1.0
]
|
[0.326,0.21,0.559,0.429,0.93,0.41,0.659,0.817,0.35,0.554,0.25,0.605,0.428,0.427,0.739,0.41,0.186,0.605,0.947,0.51,1.0,0.935,0.568,0.425,0.423,0.415,0.392,0.376,0.356,0.346,0.343,0.329,0.306,0.273,0.263,0.251,0.237,0.233,0.229,0.217]
|
COD
|
2210693
|
C22H19N3O4
|
data_[H76C88N12O16]
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 [20.7540]
_cell_length_b [5.8900]
_cell_length_c [16.2730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C22N3O4]
_chemical_formula_sum '[H76 C88 N12 O16]'
_cell_volume [1948.0248]
_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 0.0284 0.5179 0.9092 1.0
H H1 4 0.0343 0.7499 0.2127 1.0
H H2 4 0.0554 0.0841 0.1522 1.0
H H3 4 0.0707 0.0744 0.8064 1.0
H H4 4 0.0968 0.7172 0.4808 1.0
H H5 4 0.1347 0.1627 0.6307 1.0
H H6 4 0.1799 0.1400 0.8729 1.0
H H7 4 0.1953 0.6621 0.2711 1.0
H H8 4 0.2114 0.5863 0.5370 1.0
H H9 4 0.2521 0.0596 0.6434 1.0
H H10 4 0.2941 0.2309 0.4327 1.0
H H11 4 0.3141 0.7368 0.7809 1.0
H H12 4 0.3226 0.6423 0.5587 1.0
H H13 4 0.3601 0.1470 0.6862 1.0
H H14 4 0.3727 0.5737 0.4140 1.0
H H15 4 0.3963 0.0753 0.4856 1.0
H H16 4 0.4313 0.0176 0.2180 1.0
H H17 4 0.4362 0.7372 0.3275 1.0
H H18 4 0.4768 0.6933 0.0778 1.0
C C19 4 0.0736 0.0020 0.4168 1.0
C C20 4 0.0981 0.1970 0.3827 1.0
C C21 4 0.0997 0.0519 0.1715 1.0
C C22 4 0.1140 0.6550 0.9598 1.0
C C23 4 0.1195 0.6510 0.7145 1.0
C C24 4 0.1474 0.2017 0.1587 1.0
C C25 4 0.1639 0.2307 0.3948 1.0
C C26 4 0.1828 0.6228 0.9728 1.0
C C27 4 0.1839 0.7024 0.7426 1.0
C C28 4 0.2085 0.0729 0.4402 1.0
C C29 4 0.2147 0.1563 0.1865 1.0
C C30 4 0.2276 0.7174 0.5165 1.0
C C31 4 0.2338 0.5526 0.7290 1.0
C C32 4 0.2639 0.1959 0.6712 1.0
C C33 4 0.2769 0.1031 0.4540 1.0
C C34 4 0.2939 0.7496 0.5295 1.0
C C35 4 0.3009 0.6012 0.7533 1.0
C C36 4 0.3183 0.5523 0.9983 1.0
C C37 4 0.3282 0.2482 0.6962 1.0
C C38 4 0.3471 0.0463 0.2372 1.0
C C39 4 0.4117 0.5140 0.4035 1.0
C C40 4 0.4919 0.1925 0.9083 1.0
N N41 4 0.4375 0.1792 0.9376 1.0
N N42 4 0.4451 0.6138 0.3544 1.0
N N43 4 0.4967 0.0226 0.8562 1.0
O O44 4 0.0523 0.1577 0.8377 1.0
O O45 4 0.0725 0.6945 0.2295 1.0
O O46 4 0.3851 0.5277 0.0166 1.0
O O47 4 0.4134 0.0004 0.2602 1.0
]
|
[0.391,0.273,0.257,0.403,0.169,0.313,0.188,0.257,0.523,0.379,0.348,0.553,0.379,0.215,0.915,0.194,0.208,0.553,0.692,0.673,1.0,0.897,0.632,0.501,0.463,0.45,0.39,0.314,0.297,0.251,0.178,0.164,0.157,0.146,0.132,0.129,0.126,0.109,0.104,0.103]
|
COD
|
2204979
|
FeGe3La
|
data_[La2Fe2Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.3660]
_cell_length_b [4.3660]
_cell_length_c [9.9726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LaFeGe3]
_chemical_formula_sum '[La2 Fe2 Ge6]'
_cell_volume [190.0973]
_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
[
La La0 2 0.0000 0.0000 0.0000 1.0
Fe Fe1 2 0.0000 0.0000 0.6636 1.0
Ge Ge2 4 0.0000 0.5000 0.2569 1.0
Ge Ge3 2 0.0000 0.0000 0.4331 1.0
]
|
[0.503,0.799,0.706,0.379,0.848,0.848,0.754,0.792,0.558,0.77,0.799,0.605,0.706,0.934,0.379,0.784,0.886,0.881,0.881,0.247,1.0,0.814,0.728,0.69,0.506,0.467,0.369,0.339,0.256,0.255,0.246,0.186,0.163,0.148,0.134,0.133,0.107,0.086,0.058,0.014]
|
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