data_0-TOPOS_RINQIP_sqc483
_database_code_CSD                  RINQIP
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc483
_chemical_name_systematic
;
tetrakis(Acetonitrile)-silver(i) tetrakis(bis(acetonitrile)-silver(i)
)trihydrogentetrakis(\m~3~-oxo)-tetracosakis(\m~2~-oxo)-dodecaoxo-dod
eca-tungsten. 
;
_chemical_formula_sum               'Ti0 Ag0 Sc0'
_citation_journal_abbrev            Angew.Chem.,Int.Ed.
_citation_year                      2007
_citation_journal_volume            46
_citation_page_first                7579
_citation_special_details
;
Experiment details: Due to extensive disorder in the structure, the c
ompound is representedionically. The structure of the cations is not 
made clear. The sites ofprotonation of the anion were not located and
 have been assigned arbitrarily. Experiment details: Both the cations
 and the anion are disordered by symmetry.. File: search24.cif. 
CEN
TAT: none
SIMPLIG: Sc=N4Ag Ti=O60W12| 
;
loop_
_publ_author_name
'Streb C.'
'Ritchie C.'
'De-Liang LONG'
'Kogerler P.'
'Cronin L.'
_cell_length_a                      13.4833
_cell_length_b                      13.4833
_cell_length_c                      18.19
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        3306.931
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 4/m n c'
_symmetry_Int_Tables_number         128
_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 1/2+x,1/2-y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 1/2-y,1/2-x,1/2-z
6 1/2+y,1/2+x,1/2-z
7 y,-x,z
8 -y,x,z
9 -x,-y,-z
10 x,y,-z
11 1/2-x,1/2+y,1/2+z
12 1/2+x,1/2-y,1/2+z
13 1/2+y,1/2+x,1/2+z
14 1/2-y,1/2-x,1/2+z
15 -y,x,-z
16 y,-x,-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 8 0.92854 0.42854 0.75000 1.0000
Ag1 Ag 2 0.00000 0.00000 0.50000 1.0000
Ti1 Ti 2 0.00000 0.00000 0.00000 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 Ti1 7.4159 1 0 0 0 1 1 0 1 v 16
Sc1 Ag1 7.4159 1 0 0 0 1 1 0 0 v 16
Sc1 Sc1 9.0950 1 0 0 0 10 0 0 2 v 8
#End of data_0-TOPOS_RINQIP_sqc483