data_0-TOPOS_UZUSEO_sqc1573
_database_code_CSD                  UZUSEO
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc1573
_chemical_name_systematic
;
catena-[Oxonium tris(\m~4~-benzene-1,4-diphosphonato)-hexaoxo-tri-ura
niumhemikis(12-crown-4)]. 
;
_chemical_formula_sum               'Cr0 Mn0'
_citation_journal_abbrev            'CRYST.GROWTH DES.'
_citation_year                      2011
_citation_journal_volume            11
_citation_page_first                4227
_citation_special_details
;
Experiment details: The formula in the CIF suggests 0.5 12-crown-4 mo
lecules per 3 U atoms but inthe paper, the formulation is given as 1:
3. Experiment details: The 12-crown-4 molecule is disordered.. File: 
search24.cif. 
CENTAT: none
SIMPLIG: Sc=C6H4 Ti=C2 V=C2O2 Cr=O2U Mn
=OP| 
;
loop_
_publ_author_name
'Adelani P.O.'
'Albrecht-Schmitt T.E'
_cell_length_a                      10.089
_cell_length_b                      11.712
_cell_length_c                      11.803
_cell_angle_alpha                   111.964
_cell_angle_beta                    107.146
_cell_angle_gamma                   105.977
_cell_volume                        1112.882
_cell_formula_units_Z               3
_symmetry_space_group_name_H-M      'P -1'
_symmetry_Int_Tables_number         2
_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
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
Mn1 Mn 2 0.92833 0.76792 0.14417 1.0000
Mn2 Mn 2 0.84006 0.12488 0.26772 1.0000
Mn3 Mn 2 0.71052 0.64469 0.37597 1.0000
Cr3 Cr 1 0.50000 0.50000 0.00000 1.0000
Cr2 Cr 1 0.00000 0.50000 0.50000 1.0000
Cr1 Cr 1 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
Mn1 Mn1 6.7066 1 0 0 0 2 2 1 0 v 1
Mn1 Cr1 3.7297 1 0 0 0 1 1 1 0 v 2
Mn2 Cr2 3.7284 1 0 0 0 1 1 0 0 v 2
Mn2 Mn2 6.7180 1 0 0 0 2 1 0 0 v 1
Mn2 Cr1 3.9467 1 0 0 0 1 1 0 0 v 2
Mn3 Mn3 6.7032 1 0 0 0 2 1 1 1 v 1
Cr3 Mn3 3.7298 1 0 0 0 2 1 1 0 v 2
Cr3 Mn1 3.9524 1 0 0 0 2 1 1 0 v 2
Cr2 Mn3 3.9501 1 0 0 0 2 1 1 1 v 2
#End of data_0-TOPOS_UZUSEO_sqc1573