data_0-TOPOS_NESPEI_bbh;sqc974
_database_code_CSD                  NESPEI
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        bbh;sqc974
_chemical_name_systematic
;
catena-((\m~4~-tetrakis(4-pyridyl)cyclobutane)-bis(\m~2~-1-carboxy-3,
5-benzenedicarboxylato)-tetra-zinc dihydrate). 
;
_chemical_formula_sum               'Zn0 Ti0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2012
_citation_journal_volume            14
_citation_page_first                6230
_citation_special_details
;
File: search24.cif. 
CENTAT: Zn1 Zn2 Zn3
SIMPLIG: Sc=C9H3O6 Ti=C24H
20N4 V=H2O| 
;
loop_
_publ_author_name
'Ming DAI'
'Wen-Yan YAN'
'Zhi-Gang REN'
'Hui-Fang WANG'
'Wei-Jie GONG'
'Fu-Ling LI'
'Xin ZHAO'
'Hong-Xi LI'
'Jian-Ping LANG'
_cell_length_a                      21.739
_cell_length_b                      23.577
_cell_length_c                      7.4591
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        3823.09
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 21 21 2'
_symmetry_Int_Tables_number         18
_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
3 1/2+x,1/2-y,-z
4 1/2-x,1/2+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
Zn3 Zn 4 0.80989 0.78706 0.16815 1.0000
Ti1 Ti 4 0.74744 0.01697 0.54146 1.0000
Zn2 Zn 2 0.50000 0.00000 0.92679 1.0000
Zn1 Zn 2 0.00000 0.00000 0.92597 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
Zn3 Ti1 6.8406 1 0 0 0 4 1 0 1 v 4
Zn3 Ti1 7.2855 1 0 0 0 1 0 1 -1 v 4
Zn3 Zn1 8.6162 1 0 0 0 1 1 1 0 v 4
Zn3 Zn2 10.1297 1 0 0 0 1 0 1 0 v 4
Ti1 Zn1 7.1681 1 0 0 0 1 1 0 -1 v 4
Ti1 Zn2 7.0793 1 0 0 0 1 0 0 -1 v 4
#End of data_0-TOPOS_NESPEI_bbh;sqc974