data_0-TOPOS_UZAVAT_sqc94
_database_code_CSD                  UZAVAT
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc94
_chemical_name_systematic
;
catena-(bis(\m~6~-bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylato)-t
etraaqua-tetra-copper). 
;
_chemical_formula_sum               'Ti0 Sc0'
_citation_journal_abbrev            'WUJI HUAXUE XUEBAO(CHIN.)(CHIN.J.INORG.CHEM.)'
_citation_year                      2011
_citation_journal_volume            27
_citation_page_first                1727
_citation_special_details
;
File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C24H20O10Cu3 Ti=H8O2C
u| 
;
loop_
_publ_author_name
'Xin ZHUO'
'Li ZHANG'
'Chao LIU'
'Ji-Gui XU'
'Cong WANG'
_cell_length_a                      27.668
_cell_length_b                      6.3875
_cell_length_c                      7.3732
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        1303.061
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P n n m'
_symmetry_Int_Tables_number         58
_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 -x,-y,-z
6 x,y,-z
7 1/2-x,1/2+y,1/2+z
8 1/2+x,1/2-y,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
Sc1 Sc 2 0.50000 0.00000 0.00000 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 4.8776 1 0 0 0 3 0 0 -1 v 8
Sc1 Sc1 14.6687 1 0 0 0 3 0 -1 -1 v 8
#End of data_0-TOPOS_UZAVAT_sqc94