data_0-TOPOS_SUTHAZ27_hxl
_database_code_CSD                  SUTHAZ27
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        hxl
_chemical_name_systematic
;
Sulfathiazole. 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2010
_citation_journal_volume            12
_citation_page_first                3119
_citation_special_details
;
Experiment details: polymorph V. File: search24.cif. 
CENTAT: none

SIMPLIG: Sc=C9H9N3O2S2| 
;
loop_
_publ_author_name
'Mcardle P.'
'Yun HU'
'Lyons A.'
'Dark R.'
_cell_length_a                      10.4125
_cell_length_b                      15.2429
_cell_length_c                      14.3121
_cell_angle_alpha                   90
_cell_angle_beta                    91.042
_cell_angle_gamma                   90
_cell_volume                        2271.194
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 21/n'
_symmetry_Int_Tables_number         14
_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,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+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
Sc2 Sc 4 0.74667 0.99624 0.88823 1.0000
Sc1 Sc 4 0.25458 0.02693 0.60131 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
Sc2 Sc1 6.7706 1 0 0 0 1 1 1 0 v 4
Sc2 Sc1 6.5247 1 0 0 0 1 0 1 0 v 4
Sc2 Sc1 9.6126 1 0 0 0 2 1 1 1 v 4
Sc2 Sc2 8.5882 1 0 0 0 2 1 -1 1 v 4
Sc2 Sc1 8.8395 1 0 0 0 2 1 0 1 v 4
Sc1 Sc1 8.7307 1 0 0 0 2 0 0 1 v 4
#End of data_0-TOPOS_SUTHAZ27_hxl