data_0-TOPOS_CUACDH13_1,4M5-1
_database_code_CSD                  CUACDH13
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        1,4M5-1
_chemical_name_systematic
;
trans-Diaqua-bis(2-methoxyacetato-O,O')-copper(ii). 
;
_chemical_formula_sum               'Cu0 Sc0 Ti0'
_citation_journal_abbrev            INORG.CHEM.
_citation_year                      2011
_citation_journal_volume            50
_citation_page_first                4900
_citation_special_details
;
File: search24.cif. 
CENTAT: Cu1
SIMPLIG: Sc=C3H5O3 Ti=H2O| 
;
loop_
_publ_author_name
'Simmons C.J.'
'Stratemeier H.'
'Hitchman M.A.'
'Reinen D.'
'Masters V.M.'
'Riley M.J.'
_cell_length_a                      6.8975
_cell_length_b                      9.8576
_cell_length_c                      7.1974
_cell_angle_alpha                   90
_cell_angle_beta                    95.7136
_cell_angle_gamma                   90
_cell_volume                        486.9402
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 21/n'
_symmetry_Int_Tables_number         14
_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,1/2-z
3 -x,-y,-z
4 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
Ti1 Ti 4 0.86340 0.17841 0.07421 1.0000
Sc1 Sc 4 0.31240 0.09508 0.10901 1.0000
Cu1 Cu 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
Ti1 Cu1 2.0896 1 0 0 0 1 1 0 0 v 4
Sc1 Cu1 2.4084 1 0 0 0 1 0 0 0 v 4
#End of data_0-TOPOS_CUACDH13_1,4M5-1