data_0-TOPOS_OXUPUT_stu;sqc3893
_database_code_CSD                  OXUPUT
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        stu;sqc3893
_chemical_name_systematic
;
catena-[(\m~4~-Dihydrogen2,5-difluorobenzene-1,4-diphosphonato)-aqua-
dioxo-uranium(vi) hemihydrate]. 
;
_chemical_formula_sum               'Ti0 V0'
_citation_journal_abbrev            'J.SOLID STATE CHEM.'
_citation_year                      2011
_citation_journal_volume            184
_citation_page_first                2368
_citation_special_details
;
File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C6H2 Ti=O3U V=OP| 
;
loop_
_publ_author_name
'Adelani P.O.'
'Albrecht-Schmitt T.E'
_cell_length_a                      20.3539
_cell_length_b                      20.3539
_cell_length_c                      7.801
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        3231.808
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 42/n m c'
_symmetry_Int_Tables_number         137
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 1/2+x,-y,-z
4 -x,1/2+y,-z
5 -y,-x,1/2-z
6 1/2+y,1/2+x,1/2-z
7 y,1/2-x,1/2+z
8 1/2-y,x,1/2+z
9 -x,-y,-z
10 1/2+x,1/2+y,-z
11 1/2-x,y,z
12 x,1/2-y,z
13 y,x,1/2+z
14 1/2-y,1/2-x,1/2+z
15 -y,1/2+x,1/2-z
16 1/2+y,-x,1/2-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
V1 V 16 0.43617 0.14618 0.62477 1.0000
Ti1 Ti 8 0.40048 0.25000 0.19062 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
V1 V1 6.7787 1 0 0 0 9 1 0 1 v 8
V1 Ti1 4.0575 1 0 0 0 1 0 0 0 v 16
Ti1 V1 3.9400 1 0 0 0 14 0 0 -1 v 16
#End of data_0-TOPOS_OXUPUT_stu;sqc3893