data_0-TOPOS_CODSOF_sqc3848
_database_code_CSD                  CODSOF
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc3848
_chemical_name_systematic
;
catena-(bis(\m~4~-Benzene-1,3,5-tricarboxylato)-bis(\m~2~-1,1'-propan
e-1,3-diylbis(2-methyl-1H-benzimidazole))-tri-zinc hexahydrate). 
;
_chemical_formula_sum               'Zn0 Ti0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2014
_citation_special_details
;
File: search24.cif. 
CENTAT: Zn1 Zn2 Zn3
SIMPLIG: Sc=C19H20N4 Ti=C9
H3O6| 
;
loop_
_publ_author_name
'Ming LI'
'Lu LIU'
'Lin ZHANG'
'Xiaofeng LV'
'Jie DING'
'Hongwei HOU'
'Yaoting FAN'
_cell_length_a                      9.4806
_cell_length_b                      18.127
_cell_length_c                      18.693
_cell_angle_alpha                   61.88
_cell_angle_beta                    83.98
_cell_angle_gamma                   86.35
_cell_volume                        2817.294
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P -1'
_symmetry_Int_Tables_number         2
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
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
Zn2 Zn 2 0.65832 0.91931 0.35752 1.0000
Ti2 Ti 2 0.57035 0.77704 0.68652 1.0000
Zn3 Zn 2 0.48901 0.49966 0.25516 1.0000
Ti1 Ti 2 0.44099 0.77172 0.19208 1.0000
Zn1 Zn 2 0.35643 0.92813 0.87054 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
Zn2 Ti1 5.5502 1 0 0 0 1 0 0 0 v 2
Zn2 Ti2 5.4236 1 0 0 0 1 0 0 0 v 2
Zn2 Ti2 5.5008 1 0 0 0 2 1 2 1 v 2
Zn2 Zn3 11.3170 1 0 0 0 2 2 1 1 v 2
Ti2 Zn3 4.6624 1 0 0 0 2 1 1 1 v 2
Ti2 Zn1 5.4916 1 0 0 0 1 0 0 0 v 2
Zn3 Zn1 11.0787 1 0 0 0 1 1 0 -1 v 2
Zn3 Ti1 4.5016 1 0 0 0 1 0 0 0 v 2
Ti1 Zn1 5.4329 1 0 0 0 2 1 2 1 v 2
Ti1 Zn1 5.4281 1 0 0 0 1 0 0 -1 v 2
#End of data_0-TOPOS_CODSOF_sqc3848