data_0-TOPOS_SICZOV_sqc217
_database_code_CSD                  SICZOV
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc217
_chemical_name_systematic
;
catena-[tris(\m~8~-4,4',4'',4'''-(4,4-dioxidodinaphtho[2,1-d:1',2'-f]
[1,3,2]dioxaphosphepine-2,6,9,14-tetrayl)tetrabenzoato)-bis(\m~3~-oxo
)-hexaoxo-hexa-indium unknown solvate]. 
;
_chemical_formula_sum               'Ti0 Sc0'
_citation_journal_abbrev            CHEM.COMMUN.
_citation_year                      2013
_citation_journal_volume            49
_citation_page_first                7693
_citation_special_details
;
Experiment details: Study temperature given as 100 K and 298 K in the
 CIF. Experiment details: Disordered solvent molecules were not model
led and the disordered density wastaken into account using the SQUEEZ
E/PLATON procedure.. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=
C264H144O40P6In3 Ti=C6O16In3| 
;
loop_
_publ_author_name
'Zhuxiu ZHANG'
'Young RAN JI'
'Wojtas L.'
'Wen-Yang GAO'
'Shengqian MA'
'Zaworotko M.J.'
'Antilla J.C.'
_cell_length_a                      31.1023
_cell_length_b                      31.1023
_cell_length_c                      45.205
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        37870.6
_cell_formula_units_Z               3
_symmetry_space_group_name_H-M      'R 3'
_symmetry_Int_Tables_number         146
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 2/3+x,1/3+y,1/3+z
5 1/3+x,2/3+y,2/3+z
6 2/3-y,1/3+x-y,1/3+z
7 1/3-y,2/3+x-y,2/3+z
8 2/3-x+y,1/3-x,1/3+z
9 1/3-x+y,2/3-x,2/3+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
Sc1 Sc 3 0.66667 0.33333 0.14766 1.0000
Ti1 Ti 3 0.00000 0.00000 0.29339 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
Sc1 Sc1 23.4415 1 0 0 0 4 0 0 0 v 9
Sc1 Ti1 19.8588 1 0 0 0 5 1 0 -1 v 9
Sc1 Ti1 19.1271 1 0 0 0 1 1 0 0 v 9
#End of data_0-TOPOS_SICZOV_sqc217