data_0-TOPOS_WIJXIW_sqc5068
_database_code_CSD                  WIJXIW
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc5068
_chemical_name_systematic
;
bis(Dithiourea-S)-bis(propionato-O)-zinc(ii). 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            'ACTA CRYSTALLOGR.,SECT.C:CRYST.STRUCT.COMMUN.'
_citation_year                      1994
_citation_journal_volume            50
_citation_page_first                1900
_citation_special_details
;
Experiment details: possible antibacterial and antiinflammatory activ
ity. Experiment details: The study was carried out at room temperatur
e,in the range 283-303K. File: search24.cif. 
CENTAT: none
SIMPLIG:
 Sc=C8H18N4O4S2Zn| 
;
loop_
_publ_author_name
'Smolander K.'
'Ahlgren M.'
'Melnik M.'
'Skorsepa J.'
'Gyoryova K.'
_cell_length_a                      25.058
_cell_length_b                      25.058
_cell_length_c                      13.585
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        7387.255
_cell_formula_units_Z               18
_symmetry_space_group_name_H-M      'R 3 c'
_symmetry_Int_Tables_number         161
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x+y,y,1/2+z
5 x,x-y,1/2+z
6 -y,-x,1/2+z
7 2/3+x,1/3+y,1/3+z
8 1/3+x,2/3+y,2/3+z
9 2/3-y,1/3+x-y,1/3+z
10 1/3-y,2/3+x-y,2/3+z
11 2/3-x+y,1/3-x,1/3+z
12 1/3-x+y,2/3-x,2/3+z
13 2/3-x+y,1/3+y,5/6+z
14 1/3-x+y,2/3+y,1/6+z
15 2/3+x,1/3+x-y,5/6+z
16 1/3+x,2/3+x-y,1/6+z
17 2/3-y,1/3-x,5/6+z
18 1/3-y,2/3-x,1/6+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
Sc1 Sc 18 0.37872 0.17475 0.26646 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
Sc1 Sc1 8.1835 1 0 0 0 10 0 -1 -1 v 18
Sc1 Sc1 7.6972 1 0 0 0 18 0 0 0 v 18
Sc1 Sc1 9.2367 1 0 0 0 12 0 0 -1 v 18
Sc1 Sc1 6.8318 1 0 0 0 5 0 0 0 v 18
#End of data_0-TOPOS_WIJXIW_sqc5068