data_0-TOPOS_IZEFEZ_sqc647
_database_code_CSD                  IZEFEZ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc647
_chemical_name_systematic
;
catena-(dihydroxoniumbis(\m~8~-5,11,17,23-tetrakis((3-carboxylatophen
yl)azo)-25,26,27,28-tetrahydroxycalix(4)arene)-bis(\m~6~-5,11,17,23-t
etrakis((3-carboxylatophenyl)azo)-25,26,27,28-tetrahydroxycalix(4)are
ne)-tetrakis(N,N-dimethylformamide)-bis(ethanol)-diaqua-hepta-cadmium
 N,N-dimethylformamide ethanol solvate monohydrate). 
;
_chemical_formula_sum               'Cr0 Sc0 V0'
_citation_journal_abbrev            Inorg.Chem.Commun.
_citation_year                      2011
_citation_journal_volume            14
_citation_page_first                1069
_citation_special_details
;
Experiment details: C128,C129,O30 and C12A,C12B,O30A disordered over 
two sites with occupancies0.737:0.263; C13A,C14A,O35A and C139,C140,O
35 disordered over two sites withoccupancies 0.538:0.462.. File: sear
ch24.cif. 
CENTAT: none
SIMPLIG: Sc=C28H20O4 Ti=C6H4 V=C7HO8Cd Cr=C
22H32N4O26Cd5 Mn=C3H7NO Fe=C2H6O Co=H2O Ni=C2O Cu=C4O2| 
;
loop_
_publ_author_name
'Lei-Lei LIU'
'Li-Min WAN'
'Zhi-Gang REN'
'Jian-Ping LANG'
_cell_length_a                      18.7929
_cell_length_b                      19.0242
_cell_length_c                      26.2547
_cell_angle_alpha                   74.825
_cell_angle_beta                    78.09
_cell_angle_gamma                   64.843
_cell_volume                        8151.239
_cell_formula_units_Z               1
_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
V1 V 2 0.94050 0.42575 0.07485 1.0000
Sc1 Sc 2 0.52375 0.26549 0.89922 1.0000
Cr1 Cr 1 0.00000 0.00000 0.50000 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
V1 Sc1 13.8397 1 0 0 0 2 2 1 1 v 2
V1 Sc1 12.6625 1 0 0 0 2 2 0 1 v 2
V1 Sc1 11.5958 1 0 0 0 1 0 0 -1 v 2
V1 Cr1 11.8983 1 0 0 0 1 1 0 0 v 2
Sc1 Cr1 12.8855 1 0 0 0 1 1 0 0 v 2
Cr1 Cr1 18.7929 1 0 0 0 1 1 0 0 v 1
#End of data_0-TOPOS_IZEFEZ_sqc647