data_0-TOPOS_WASPAK_fsc;sqc11
_database_code_CSD                  WASPAK
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        fsc;sqc11
_chemical_name_systematic
;
catena-[bis((\m-4,4'-{2-[4,5-bis(pyridin-4-yl)-2H-1,3-dithiol-2-ylide
ne]-2H-1, 3-dithiole-4,5-diyl}dipyridine radical cation)-(\m-dicyanam
ide)-iron(ii))diperchlorate triiodide dichloromethane methanol cycloh
exane solvate]. 
;
_chemical_formula_sum               'ZA0 ZD0'
_citation_journal_abbrev            Angew.Chem.,Int.Ed.
_citation_year                      2017
_citation_journal_volume            56
_citation_page_first                5465
_citation_special_details
;
Experiment details: O3 disordered by symmetry over two configurations
 with occupancy 0.50; TheSQUEEZE/PLATON program has been used to mode
l some disorder.. File: W.cif. 
CENTAT: Fe1
SIMPLIG: ZA=C26H16N4S4 
ZB=C2N3 ZC=O5Cl ZD=Fe ZE=I3
SIMPPAR: METH=Stand; INTRA=V| 
;
loop_
_publ_author_name
'Hai-Ying WANG'
'Jing-Yuan GE'
'Carol HUA'
'Cheng-Qi JIAO'
'Yue WU'
'Leong C.F.'
'D'Alessandro D.M.'
'Tao LIU'
'Jing-Lin ZUO'
_cell_length_a                      29.956
_cell_length_b                      9.7331
_cell_length_c                      15.5271
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        4527.155
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P m n a'
_symmetry_Int_Tables_number         53
_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 x,-y,-z
4 1/2-x,y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 -x,y,z
8 1/2+x,-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
ZD1 ZD 4 0.25000 0.05020 0.25000 1.0000
ZA1 ZA 4 0.00000 0.54854 0.16327 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
ZD1 ZA1 9.0410 1 0 0 0 1 0 -1 0 v 8
ZD1 ZA1 9.0236 1 0 0 0 1 0 0 0 v 8
ZD1 ZD1 7.8248 1 0 0 0 2 0 0 0 v 4
#End of data_0-TOPOS_WASPAK_fsc;sqc11