-
Notifications
You must be signed in to change notification settings - Fork 1
/
73_fer_tobacco.cif
73 lines (70 loc) · 1.66 KB
/
73_fer_tobacco.cif
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
data_73_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 35.710978
_cell_length_b 35.710978
_cell_length_c 35.710978
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
X1 C 0.028616 0.913053 0.972722
C2 C 0.992409 0.923022 0.977090
C3 C 0.983308 0.957353 0.988375
C4 C 0.008370 0.984040 0.996104
C5 C 0.045110 0.974351 0.992800
C6 C 0.055107 0.939236 0.981039
C7 C 0.993277 0.022459 0.010889
H8 H 0.953625 0.962814 0.991960
Cl9 Cl 0.954297 0.893395 0.971574
C10 C 0.085265 0.930555 0.977454
C11 C 0.064208 0.998069 0.001172
N12 N 0.114668 0.921370 0.986303
O13 O 0.007782 0.055278 0.991652
C14 C 0.947549 0.073032 0.011589
C15 C 0.950853 0.030328 0.008061
H16 H 0.934976 0.015935 0.029903
H17 H 0.936404 0.081153 0.038892
H18 H 0.929235 0.084121 0.989747
H19 H 0.940184 0.022011 0.980619
H20 H 0.999774 0.093250 0.034776
X21 C 0.987956 0.087341 0.007137
H22 H 0.001314 0.024952 0.040376
N23 N 0.085714 0.012882 0.019766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.03781 . A
X1 C6 0.03816 . A
C2 C3 0.03727 . A
C2 Cl9 0.04859 . A
C3 C4 0.03742 . A
C3 H8 0.03039 . A
C4 C5 0.03814 . A
C4 C7 0.04385 . A
C5 C6 0.03836 . A
C5 C11 0.03158 . A
C6 C10 0.03159 . A
C7 O13 0.04071 . A
C7 C15 0.04324 . A
C7 H22 0.03066 . A
C10 N12 0.03205 . A
C11 N23 0.03206 . A
O13 X21 0.04075 . A
C14 C15 0.04298 . A
C14 H17 0.03059 . A
C14 H18 0.03058 . A
C14 X21 0.04310 . A
C15 H16 0.03060 . A
C15 H19 0.03060 . A
H20 X21 0.03063 . A