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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#   This CIF contains data from an entry in the Cambridge Structural
#   Database and may include bibliographic, chemical, crystal, 
#   experimental, refinement, atomic coordinates and geometry data,
#   where available.
#     
#   Copyright  2002  The Cambridge Crystallographic Data Centre
# 
#   For further information visit CCDC www.ccdc.cam.ac.uk
#   To view the CIF, please download Mercury from this site. 
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data_CSD_CIF_SCCHRN
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SCCHRN
_chemical_formula_sum 'C7 H5 N1 O3 S1'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 9.563(4)
_cell_length_b 6.913(3)
_cell_length_c 11.822(4)
_cell_angle_alpha 90
_cell_angle_beta 103.85(17)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
N 0.68
O 0.68
S 0.99
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.36700 0.56631 0.12955
C2 C 0.28070 0.72861 0.12064
C3 C 0.16684 0.75738 0.02397
C4 C 0.13588 0.62788 -0.06576
C5 C 0.22169 0.46468 -0.05491
C6 C 0.33616 0.43527 0.04035
C7 C 0.41370 0.25244 0.03246
H1 H 0.44871 0.53407 0.19963
H2 H 0.30628 0.83943 0.18389
H3 H 0.10614 0.89151 0.01032
H4 H 0.05898 0.66599 -0.12976
H5 H 0.39674 0.06076 -0.09017
N1 N 0.35026 0.15767 -0.06907
O1 O 0.24426 0.33129 -0.25954
O2 O 0.08401 0.15669 -0.16279
O3 O 0.51831 0.19107 0.10376
S1 S 0.21049 0.27134 -0.15369
#END