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47_fer_tobacco.cif
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47_fer_tobacco.cif
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data_47_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 43.759812
_cell_length_b 43.759812
_cell_length_c 43.759812
_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 0.009429 0.925242 0.002994
C2 C 0.981047 0.938382 0.000046
C3 C 0.978031 0.968843 0.998584
C4 C 0.001934 0.987536 0.999795
C5 C 0.029425 0.974899 0.001623
C6 C 0.034087 0.944529 0.003109
C7 C 0.998597 0.017495 0.000686
H8 H 0.955339 0.978944 0.996916
C9 C 0.950334 0.921448 0.997487
C10 C 0.068730 0.938176 0.006399
H11 H 0.048918 0.990393 0.002834
C12 C 0.994713 0.044187 0.003543
C13 C 0.986075 0.076339 0.010650
H14 H 0.931550 0.936439 0.990563
H15 H 0.951317 0.903281 0.980371
H16 H 0.943638 0.911576 0.019379
O17 O 0.003396 0.100951 0.995864
C18 C 0.951522 0.117084 0.999681
C19 C 0.952916 0.082395 0.001372
H20 H 0.948209 0.072660 0.978840
H21 H 0.948483 0.126431 0.022647
H22 H 0.932944 0.125037 0.985033
H23 H 0.936737 0.073209 0.017962
H24 H 0.982075 0.126659 0.962066
X25 C 0.982921 0.126317 0.987021
H26 H 0.988360 0.079630 0.035330
C27 C 0.084772 0.908720 0.995887
H28 H 0.108927 0.913587 0.991797
H29 H 0.075175 0.899785 0.974658
H30 H 0.084452 0.891581 0.014032
H31 H 0.075357 0.942746 0.030005
H32 H 0.080590 0.955498 0.992825
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.03141 . A
X1 C6 0.03130 . A
C2 C3 0.03065 . A
C2 C9 0.03517 . A
C3 C4 0.03037 . A
C3 H8 0.02489 . A
C4 C5 0.03031 . A
C4 C7 0.03016 . A
C5 C6 0.03076 . A
C5 H11 0.02493 . A
C6 C10 0.03537 . A
C7 C12 0.02712 . A
C9 H14 0.02501 . A
C9 H15 0.02498 . A
C9 H16 0.02493 . A
C10 C27 0.03515 . A
C10 H31 0.02494 . A
C10 H32 0.02500 . A
C12 C13 0.03404 . A
C13 O17 0.03353 . A
C13 C19 0.03496 . A
C13 H26 0.02500 . A
O17 X25 0.03378 . A
C18 C19 0.03476 . A
C18 H21 0.02498 . A
C18 H22 0.02496 . A
C18 X25 0.03509 . A
C19 H20 0.02499 . A
C19 H23 0.02493 . A
H24 X25 0.02497 . A
C27 H28 0.02498 . A
C27 H29 0.02495 . A
C27 H30 0.02496 . A