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data_CSD_CIF_YOMXUT01
_audit_creation_date 1997-07-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YOMXUT01
_chemical_formula_sum 'C8 F4 N3 S2'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/4-x,1/4+y,1/4+z
4 3/4+x,3/4-y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4-x,3/4+y,3/4+z
8 3/4+x,1/4-y,3/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 3/4-x,1/4+y,3/4+z
12 1/4+x,3/4-y,3/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 3/4-x,3/4+y,1/4+z
16 1/4+x,1/4-y,1/4+z
_cell_length_a 15.105(3)
_cell_length_b 10.828(2)
_cell_length_c 11.933(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
F 0.64
N 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.18352(5) 0.22472(6) 0.23779(4)
N1 N -0.1756(2) 0.2197(2) 0.1009(2)
C1 C -0.25000 0.25000 0.0488(3)
C2 C -0.25000 0.25000 -0.0751(3)
C3 C -0.2285(2) 0.1446(2) -0.1366(2)
C4 C -0.2291(2) 0.1439(2) -0.2519(2)
C5 C -0.25000 0.25000 -0.3115(3)
C6 C -0.25000 0.25000 -0.4313(4)
N2 N -0.25000 0.25000 -0.5277(3)
F1 F -0.20979(12) 0.03906(14) -0.08275(14)
F2 F -0.21077(14) 0.0399(2) -0.30793(14)
S1M* S -0.31648(5) 0.27528(6) 0.23779(4)
N1M* N -0.3244(2) 0.2803(2) 0.1009(2)
C4M* C -0.2709(2) 0.3561(2) -0.2519(2)
C3M* C -0.2715(2) 0.3554(2) -0.1366(2)
F1M* F -0.29021(12) 0.46094(14) -0.08275(14)
F2M* F -0.28923(14) 0.4601(2) -0.30793(14) |
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