data_0-TOPOS_QODMON_13T15
_database_code_CSD                  QODMON
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        13T15
_chemical_name_systematic
;
rac-\a,\a'-tert-butylsulfinyl-m-xylene. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2014
_citation_journal_volume            16
_citation_page_first                3839
_citation_special_details
;
Citation details: is a stereoisomer of this entry. Citation details: 
is a stereoisomer of this entry. File: search24.cif. 
CENTAT: Sc1
S
IMPLIG: ZA=Sc
SIMPPAR: METH=Stand; INTRA=V| 
;
loop_
_publ_author_name
'Zhiguang XU'
'Haiyang LIU'
'Mian HR MAHMOOD'
'Yuepeng CAI'
'Xuan XU'
'Youwen TANG'
_cell_length_a                      6.3438
_cell_length_b                      10.203
_cell_length_c                      14.767
_cell_angle_alpha                   108.771
_cell_angle_beta                    97.042
_cell_angle_gamma                   93.17
_cell_volume                        893.5646
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P -1'
_symmetry_Int_Tables_number         2
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-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 2 0.83465 0.81346 0.56414 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 9.7133 1 0 0 0 2 3 2 1 v 1
ZA1 ZA1 15.5061 1 0 0 0 2 2 3 2 v 1
ZA1 ZA1 7.0539 1 0 0 0 2 1 1 1 v 1
ZA1 ZA1 15.3400 1 0 0 0 1 -1 -1 -1 v 2
ZA1 ZA1 6.6005 1 0 0 0 2 2 1 1 v 1
ZA1 ZA1 12.0648 1 0 0 0 2 2 2 2 v 1
ZA1 ZA1 6.3687 1 0 0 0 2 1 2 1 v 1
ZA1 ZA1 15.0067 1 0 0 0 1 0 -1 -1 v 2
ZA1 ZA1 6.3438 1 0 0 0 1 -1 0 0 v 2
ZA1 ZA1 5.2163 1 0 0 0 2 2 2 1 v 1
#End of data_0-TOPOS_QODMON_13T15