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71_fer_tobacco.cif
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71_fer_tobacco.cif
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data_71_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 47.948525
_cell_length_b 47.948525
_cell_length_c 47.948525
_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 0.006157 0.904795 0.001388
C2 C 0.980024 0.914847 0.002222
C3 C 0.975144 0.942397 0.000471
C4 C 0.996334 0.960604 0.997822
C5 C 0.022361 0.950427 0.997405
C6 C 0.027200 0.922981 0.999198
C7 C 0.990181 0.991805 0.994401
C8 C 0.952474 0.947465 0.001096
H9 H 0.962610 0.900248 0.004141
H10 H 0.048661 0.915640 0.998573
H11 H 0.040047 0.964463 0.995257
C12 C 0.012059 0.013328 0.004016
N13 N 0.997793 0.040544 0.005601
N14 N 0.976041 0.034121 0.009313
N15 N 0.977563 0.011033 0.993484
N16 N 0.012330 0.064090 0.003766
H17 H 0.029223 0.014496 0.988979
H18 H 0.020547 0.007801 0.024517
H19 H 0.982944 0.996351 0.973233
N20 N 0.030391 0.083590 0.001388
C21 C 0.017878 0.110390 0.001117
X22 C 0.995687 0.127429 0.001263
H23 H 0.975290 0.117418 0.001826
H24 H 0.040652 0.107491 0.000700
N25 N 0.930409 0.956246 0.998823
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.02801 . A
X1 C6 0.02790 . A
C2 C3 0.02803 . A
C2 H9 0.02281 . A
C3 C4 0.02806 . A
C3 C8 0.02324 . A
C4 C5 0.02795 . A
C4 C7 0.03198 . A
C5 C6 0.02793 . A
C5 H11 0.02268 . A
C6 H10 0.02269 . A
C7 C12 0.03216 . A
C7 N15 0.02302 . A
C7 H19 0.02283 . A
C8 N25 0.02386 . A
C12 N13 0.03077 . A
C12 H17 0.02285 . A
C12 H18 0.02287 . A
N13 N14 0.02298 . A
N13 N16 0.02773 . A
N14 N15 0.02803 . A
N16 N20 0.02669 . A
N20 C21 0.02958 . A
C21 X22 0.02798 . A
C21 H24 0.02296 . A
X22 H23 0.02273 . A