data_0-TOPOS_ZAXWIG_sqc22
_database_code_CSD                  ZAXWIG
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc22
_chemical_name_systematic
;
catena-(octakis(\m~2~-3-cyanopentane-2,4-dionato)-di-silver-di-ytterb
iumhemihydrate). 
;
_chemical_formula_sum               'Sc0 Ti0'
_citation_journal_abbrev            'DALTON TRANS.'
_citation_year                      2012
_citation_journal_volume            41
_citation_page_first                4664
_citation_special_details
;
Experiment details: C19A,C20A,C21A,C22A,C23A,C24A,N4A,O7A,O8A and C19
B, C20B,C21B,C22B,C23B,C24B,N4B,O7B,O8B disordered over two sites wit
hoccupancies 0.50:0.50; O10D disordered by symmetry over four sites w
ithoccupancy 0.25.. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C
20H24O8Yb Ti=C34H36N4O12Ag2Yb V=H2O| 
;
loop_
_publ_author_name
'Merkens C.'
'Englert U.'
_cell_length_a                      17.1271
_cell_length_b                      24.7427
_cell_length_c                      30.1824
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        12790.42
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'F 2 2 2'
_symmetry_Int_Tables_number         22
_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,1/2+y,1/2+z
6 1/2+x,y,1/2+z
7 1/2+x,1/2+y,z
8 -x,1/2-y,1/2+z
9 1/2-x,-y,1/2+z
10 1/2-x,1/2-y,z
11 x,1/2-y,1/2-z
12 1/2+x,-y,1/2-z
13 1/2+x,1/2-y,-z
14 -x,1/2+y,1/2-z
15 1/2-x,y,1/2-z
16 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
Ti1 Ti 8 0.75000 0.06934 0.25000 1.0000
Sc1 Sc 8 0.23053 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
Ti1 Ti1 15.0461 1 0 0 0 14 2 -1 0 v 16
Sc1 Ti1 11.7914 1 0 0 0 3 0 0 1 v 16
Sc1 Ti1 13.0611 1 0 0 0 14 1 -1 0 v 16
#End of data_0-TOPOS_ZAXWIG_sqc22