data_0-TOPOS_PEJNOJ_ctn;sqc5593
_database_code_CSD                  PEJNOJ
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        ctn;sqc5593
_chemical_name_systematic
;
catena-(bis(Triethanolammonium) tris(benzene-1,3,5-tricarboxylato)-zi
nc). 
;
_chemical_formula_sum               'ZA0 ZB0'
_citation_journal_abbrev            'CRYST.GROWTH DES.'
_citation_year                      2012
_citation_journal_volume            12
_citation_page_first                5471
_citation_special_details
;
Experiment details: The SQUEEZE/PLATON program has been used to model
 some disorder.. File: P.cif. 
CENTAT: Zn1
SIMPLIG: ZA=C9H3O6 ZB=Zn

SIMPPAR: METH=Stand; INTRA=V| 
;
loop_
_publ_author_name
'Manos M.J.'
'Moushi E.E.'
'Papaefstathiou G.S.'
'Tasiopoulos A.J.'
_cell_length_a                      20.413
_cell_length_b                      20.413
_cell_length_c                      20.413
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        8505.905
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'I -4 3 d'
_symmetry_Int_Tables_number         220
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2-y,z
3 x,-y,1/2-z
4 1/2-x,y,-z
5 z,x,y
6 y,z,x
7 -z,1/2-x,y
8 1/2-y,z,-x
9 z,-x,1/2-y
10 -y,1/2-z,x
11 1/2-z,x,-y
12 y,-z,1/2-x
13 1/4+y,1/4+x,1/4+z
14 3/4-y,1/4-x,1/4+z
15 1/4-y,1/4+x,3/4-z
16 1/4+y,3/4-x,1/4-z
17 1/4+x,1/4+z,1/4+y
18 1/4+z,1/4+y,1/4+x
19 3/4-x,1/4-z,1/4+y
20 1/4+z,3/4-y,1/4-x
21 1/4-x,1/4+z,3/4-y
22 3/4-z,1/4-y,1/4+x
23 1/4+x,3/4-z,1/4-y
24 1/4-z,1/4+y,3/4-x
25 1/2+x,1/2+y,1/2+z
26 1/2-x,-y,1/2+z
27 1/2+x,1/2-y,-z
28 -x,1/2+y,1/2-z
29 1/2+z,1/2+x,1/2+y
30 1/2+y,1/2+z,1/2+x
31 1/2-z,-x,1/2+y
32 -y,1/2+z,1/2-x
33 1/2+z,1/2-x,-y
34 1/2-y,-z,1/2+x
35 -z,1/2+x,1/2-y
36 1/2+y,1/2-z,-x
37 3/4+y,3/4+x,3/4+z
38 1/4-y,3/4-x,3/4+z
39 3/4-y,3/4+x,1/4-z
40 3/4+y,1/4-x,3/4-z
41 3/4+x,3/4+z,3/4+y
42 3/4+z,3/4+y,3/4+x
43 1/4-x,3/4-z,3/4+y
44 3/4+z,1/4-y,3/4-x
45 3/4-x,3/4+z,1/4-y
46 1/4-z,3/4-y,3/4+x
47 3/4+x,1/4-z,3/4-y
48 3/4-z,3/4+y,1/4-x
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
ZB1 ZB 12 0.75000 0.87500 0.50000 1.0000
ZA1 ZA 16 0.53905 0.03905 0.46095 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
ZB1 ZA1 5.5129 1 0 0 0 1 0 1 0 v 48
#End of data_0-TOPOS_PEJNOJ_ctn;sqc5593