data_0-TOPOS_COPLUQ_12T5
_database_code_CSD                  COPLUQ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        12T5
_chemical_name_systematic
;
2-(benzylsulfinyl)benzoic acid. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            ChemPlusChem
_citation_year                      2014
_citation_special_details
;
Experiment details: Absolute configuration. File: search24.cif. 
CEN
TAT: Sc1
SIMPLIG: ZA=Sc
SIMPPAR: METH=Stand; INTRA=V| 
;
loop_
_publ_author_name
'Zheng-Zheng LI'
'Su-Yang YAO'
'Bao-Hui YE'
_cell_length_a                      4.6135
_cell_length_b                      13.552
_cell_length_c                      20.0458
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        1253.307
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 21 21 21'
_symmetry_Int_Tables_number         19
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
ZA1 ZA 4 0.10111 0.10595 0.31110 1.0000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.distance
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.type
_topol_link.multiplicity
ZA1 ZA1 7.2653 1 0 0 0 4 0 0 0 v 4
ZA1 ZA1 4.6135 1 0 0 0 1 1 0 0 v 4
ZA1 ZA1 10.9179 1 0 0 0 2 -1 0 -1 v 4
ZA1 ZA1 10.5163 1 0 0 0 2 0 0 -1 v 4
ZA1 ZA1 8.8273 1 0 0 0 3 0 0 1 v 4
ZA1 ZA1 8.0908 1 0 0 0 4 1 0 0 v 4
#End of data_0-TOPOS_COPLUQ_12T5