data_0-TOPOS_WEHHOI_mmm;sqc5588
_database_code_CSD                  WEHHOI
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        mmm;sqc5588
_chemical_name_systematic
;
catena-((\m~16~-5-(3-(3,5-dicarboxyphenoxy)-2,2-bis((3,5-dicarboxylat
ophenoxy)methyl)propoxy)benzene-1,3-dicarboxylato)-bis(N,N-dimethylac
etamide)-diaqua-tetra-zinc(ii) unknown solvate). 
;
_chemical_formula_sum               'Ti0 Cr0 V0 C0'
_citation_journal_abbrev            INORG.CHEM.
_citation_year                      2012
_citation_journal_volume            51
_citation_page_first                7484
_citation_special_details
;
Experiment details: The disordered unknown solvent molecules were not
 modelled and the disordereddensity was taken into account using the 
SQUEEZE/PLATON procedure.. File: search24.cif. 
CENTAT: none
SIMPLI
G: Sc=CH2 Ti=C6H3 V=C12H18N2O10Zn2 Cr=C4O10Zn2| 
;
loop_
_publ_author_name
'Ya-Qian LAN'
'Hai-Long JIAN'
'Shun-Li LI'
'Qiang XU'
_cell_length_a                      12.31
_cell_length_b                      26.25
_cell_length_c                      26.341
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        8511.765
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P b c m'
_symmetry_Int_Tables_number         57
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 x,y,1/2-z
7 -x,1/2+y,z
8 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
C1 C 4 0.95420 0.25000 0.00000 1.0000
Ti2 Ti 8 0.64453 0.32934 0.09677 1.0000
V1 V 4 0.50000 0.00000 0.00000 1.0000
Cr1 Cr 4 0.42395 0.23595 0.25000 1.0000
Ti1 Ti 8 0.24452 0.14538 0.08462 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
C1 Ti2 5.0364 1 0 0 0 3 0 0 0 v 8
C1 Ti1 5.0282 1 0 0 0 1 1 0 0 v 8
Ti2 V1 5.4528 1 0 0 0 3 0 0 0 v 8
Ti2 Cr1 5.4474 1 0 0 0 1 0 0 0 v 8
V1 Ti1 5.4243 1 0 0 0 1 0 0 0 v 8
Cr1 Ti1 5.4321 1 0 0 0 1 0 0 0 v 8
#End of data_0-TOPOS_WEHHOI_mmm;sqc5588