data_0-TOPOS_BIHBAX_snw;6/4/t10;sqc895
_database_code_CSD                  BIHBAX
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        snw;6/4/t10;sqc895
_chemical_name_systematic
;
bis(\m~3~-Oxo)-dodecakis(\m~3~-isonicotonato)-hexaqua-hexa-chromium-h
exa-silver trinitrate tetrafluoroborate hydrate]. 
;
_chemical_formula_sum               Ti0
_citation_journal_abbrev            Angew.Chem.,Int.Ed.
_citation_year                      2011
_citation_journal_volume            50
_citation_page_first                11421
_citation_special_details
;
Experiment details: Anions are reported as x(tetrafluoroborate) 4-x(n
itrate). Experiment details: The SQUEEZE/PLATON program has been used
 to model some disorder.. File: search24.cif. 
CENTAT: none
SIMPLIG
: Sc=C5H4N Ti=C6O16Cr3| 
;
loop_
_publ_author_name
'Schoedel A.'
'Wojtas L.'
'Kelley S.P.'
'Rogers R.D.'
'Eddaoudi M.'
'Zaworotko M.J.'
_cell_length_a                      24.62
_cell_length_b                      24.62
_cell_length_c                      83.68
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        50722.17
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 41 21 2'
_symmetry_Int_Tables_number         92
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,3/4-z
4 1/2-x,1/2+y,1/4-z
5 -y,-x,1/2-z
6 y,x,-z
7 1/2+y,1/2-x,3/4+z
8 1/2-y,1/2+x,1/4+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
Ti1 Ti 8 0.78074 0.28685 0.04108 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
Ti1 Ti1 18.5198 1 0 0 0 6 0 0 0 v 4
Ti1 Ti1 18.9156 1 0 0 0 6 1 -1 0 v 4
Ti1 Ti1 18.7370 1 0 0 0 4 1 -1 0 v 8
Ti1 Ti1 18.7187 1 0 0 0 6 1 0 0 v 8
#End of data_0-TOPOS_BIHBAX_snw;6/4/t10;sqc895