data_0-TOPOS_POHWIU_sqc6064
_database_code_CSD                  POHWIU
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc6064
_chemical_name_systematic
;
catena-[(\m~17~-5,10,15,20-tetrakis(4,4''-dicarboxylato-1,1':3',1''-t
erphenyl-5'-yl)porphyrinato)-(\m~2~-carbon dioxide)-tetra-aqua-penta-
cobalt unknownsolvate]. 
;
_chemical_formula_sum               'Sc0 Ti0 Cr0'
_citation_journal_abbrev            Chem.-Eur.J.
_citation_year                      2014
_citation_journal_volume            20
_citation_page_first                7632
_citation_special_details
;
Experiment details: We calculate 78% void space in the structure. Exp
eriment details: Disordered solvent molecules were not modelled and t
he disordered density wastaken into account using the SQUEEZE/PLATON 
procedure.. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C20H8N4O2
Co Ti=C6H3 V=C6H4 Cr=C4O9Co2| 
;
loop_
_publ_author_name
'Johnson J.A.'
'Shuang CHEN'
'Reeson T.C.'
'Yu-Sheng CHEN'
'Xiao CHENG ZENG'
'Jian ZHANG'
_cell_length_a                      21.8729
_cell_length_b                      21.8729
_cell_length_c                      28.6804
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        13721.39
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 42/m m c'
_symmetry_Int_Tables_number         131
_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 x,-y,-z
4 -x,y,-z
5 -y,-x,1/2-z
6 y,x,1/2-z
7 y,-x,1/2+z
8 -y,x,1/2+z
9 -x,-y,-z
10 x,y,-z
11 -x,y,z
12 x,-y,z
13 y,x,1/2+z
14 -y,-x,1/2+z
15 -y,x,1/2-z
16 y,-x,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
Cr1 Cr 4 0.50000 0.21430 0.50000 1.0000
Ti1 Ti 8 0.20314 0.20314 0.25000 1.0000
Sc1 Sc 2 0.00000 0.00000 0.25000 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
Cr1 Cr1 9.3748 1 0 0 0 2 1 0 0 v 2
Cr1 Ti1 9.6764 1 0 0 0 1 0 0 0 v 16
Ti1 Sc1 6.2836 1 0 0 0 1 0 0 0 v 8
#End of data_0-TOPOS_POHWIU_sqc6064