data_0-TOPOS_GOJFAN_tfg;sqc9223
_database_code_CSD                  GOJFAN
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        tfg;sqc9223
_chemical_name_systematic
;
catena-(bis(Hydroxonium)tris(\m~4~-trans,trans,trans-1,2,3,4-cyclobut
anetetracarboxylato)-hexaaqua-decaoxo-penta-uranium). 
;
_chemical_formula_sum               'U0 Sc0'
_citation_journal_abbrev            'CRYST.GROWTH DES.'
_citation_year                      2008
_citation_journal_volume            8
_citation_page_first                3430
_citation_special_details
;
Experiment details: Several oxygen atoms are disordered with occupanc
ies 0.5:0.5. Large voids inthe lattice indicate the presence of unres
olved water molecules which areprobably disordered.. File: search24.c
if. 
CENTAT: U1 U2
SIMPLIG: Sc=C8H4O12 Ti=O4 V=O2| 
;
loop_
_publ_author_name
'Thuery P.'
'Masci B.'
_cell_length_a                      22.571
_cell_length_b                      22.571
_cell_length_c                      22.571
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        11498.8
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P m -3 m'
_symmetry_Int_Tables_number         221
_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 z,x,y
6 y,z,x
7 -z,-x,y
8 -y,z,-x
9 z,-x,-y
10 -y,-z,x
11 -z,x,-y
12 y,-z,-x
13 -y,-x,-z
14 y,x,-z
15 y,-x,z
16 -y,x,z
17 -x,-z,-y
18 -z,-y,-x
19 x,z,-y
20 -z,y,x
21 x,-z,y
22 z,y,-x
23 -x,z,y
24 z,-y,x
25 -x,-y,-z
26 x,y,-z
27 -x,y,z
28 x,-y,z
29 -z,-x,-y
30 -y,-z,-x
31 z,x,-y
32 y,-z,x
33 -z,x,y
34 y,z,-x
35 z,-x,y
36 -y,z,x
37 y,x,z
38 -y,-x,z
39 -y,x,-z
40 y,-x,-z
41 x,z,y
42 z,y,x
43 -x,-z,y
44 z,-y,-x
45 -x,z,-y
46 -z,-y,x
47 x,-z,-y
48 -z,y,-x
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 12 0.28666 0.00000 0.28666 1.0000
U1 U 8 0.20308 0.20308 0.20308 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 U1 5.3036 1 0 0 0 1 0 0 0 v 24
Sc1 Sc1 9.6305 1 0 0 0 3 0 0 1 v 12
#End of data_0-TOPOS_GOJFAN_tfg;sqc9223