data_0-TOPOS_THIOUR08_cds;4/6/t4;sqc5
_database_code_CSD                  THIOUR08
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        cds;4/6/t4;sqc5
_chemical_name_systematic
;
Thiourea. 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            'ACTA CRYSTALLOGR.,SECT.B:STRUCT.CRYSTALLOGR.CRYST.CHEM.'
_citation_year                      1982
_citation_journal_volume            38
_citation_page_first                2620
_citation_special_details
;
Experiment details: polymorph. Experiment details: multi-polar expans
ion refinement. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=CH4N2
S| 
;
loop_
_publ_author_name
'Mullen D.'
_cell_length_a                      7.487
_cell_length_b                      8.536
_cell_length_c                      5.474
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        349.838
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 21 m a'
_symmetry_Int_Tables_number         26
_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,-z
3 x,-y,z
4 1/2+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
Sc2 Sc 2 0.93243 0.50000 0.32249 1.0000
Sc1 Sc 2 0.05650 0.00000 0.11929 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 Sc2 4.2179 1 0 0 0 2 0 1 1 v 2
Sc2 Sc1 4.5073 1 0 0 0 1 1 0 0 v 4
Sc1 Sc1 5.4740 1 0 0 0 1 0 0 1 v 2
#End of data_0-TOPOS_THIOUR08_cds;4/6/t4;sqc5