data_0-TOPOS_MIXBEC_stx;sqc3895
_database_code_CSD                  MIXBEC
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        stx;sqc3895
_chemical_name_systematic
;
catena-[(\m~8~-5,5'-(1,3-phenylenebis(1H-1,2,3-triazole-4,1-diyl))dii
sophthalato)-bis(hydroxy)-di-copper unknown solvate]. 
;
_chemical_formula_sum               'Cr0 Sc0'
_citation_journal_abbrev            CHEM.COMMUN.
_citation_year                      2014
_citation_journal_volume            50
_citation_page_first                4683
_citation_special_details
;
Experiment details: We calculate 70.26% void space in the structure. 
Experiment details: Disordered solvent molecules were not modelled an
d the disordered density wastaken into account using the SQUEEZE/PLAT
ON procedure.. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C6H3 T
i=C2HN3 V=C6H4 Cr=C4H4O10Cu2| 
;
loop_
_publ_author_name
'Pei-Zhou LI'
'Xiao-Jun WANG'
'Kang ZHANG'
'Nalaparaju A.'
'Ruyi ZOU'
'Ruqiang ZOU'
'Jianwen JIANG'
'Yanli ZHAO'
_cell_length_a                      24.9933
_cell_length_b                      28.2078
_cell_length_c                      38.8733
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        27405.91
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'F m m m'
_symmetry_Int_Tables_number         69
_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 -x,-y,-z
6 x,y,-z
7 -x,y,z
8 x,-y,z
9 x,1/2+y,1/2+z
10 1/2+x,y,1/2+z
11 1/2+x,1/2+y,z
12 -x,1/2-y,1/2+z
13 1/2-x,-y,1/2+z
14 1/2-x,1/2-y,z
15 x,1/2-y,1/2-z
16 1/2+x,-y,1/2-z
17 1/2+x,1/2-y,-z
18 -x,1/2+y,1/2-z
19 1/2-x,y,1/2-z
20 1/2-x,1/2+y,-z
21 -x,1/2-y,1/2-z
22 1/2-x,-y,1/2-z
23 1/2-x,1/2-y,-z
24 x,1/2+y,1/2-z
25 1/2+x,y,1/2-z
26 1/2+x,1/2+y,-z
27 -x,1/2+y,1/2+z
28 1/2-x,y,1/2+z
29 1/2-x,1/2+y,z
30 x,1/2-y,1/2+z
31 1/2+x,-y,1/2+z
32 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
Cr1 Cr 8 0.25000 0.00000 0.25000 1.0000
Sc1 Sc 32 0.14681 0.14205 0.18476 1.0000
Cr2 Cr 8 0.00000 0.25000 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 Sc1 5.3980 1 0 0 0 1 0 0 0 v 32
Sc1 Sc1 14.3647 1 0 0 0 6 0 0 0 v 16
Sc1 Cr2 5.4006 1 0 0 0 1 0 0 0 v 32
#End of data_0-TOPOS_MIXBEC_stx;sqc3895