data_0-TOPOS_CUACDH03_pcu;6/4/c1;sqc1
_database_code_CSD                  CUACDH03
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        pcu;6/4/c1;sqc1
_chemical_name_systematic
;
trans-Diaqua-bis(methoxyacetato)-copper(ii). 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            INORG.CHEM.
_citation_year                      1997
_citation_journal_volume            36
_citation_page_first                2820
_citation_special_details
;
Experiment details: Isomorphous with the nickel analogue. File: searc
h24.cif. 
CENTAT: none
SIMPLIG: Sc=C6H14O8Cu| 
;
loop_
_publ_author_name
'Prout K.'
'Edwards A.'
'Mtetwa V.'
'Murray J.'
'Saunders J.F.'
'Rossotti F.J.C.'
_cell_length_a                      6.9
_cell_length_b                      7.19
_cell_length_c                      9.874
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   95.7
_cell_volume                        487.4369
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 1 1 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
Sc1 Sc 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 Sc1 6.9000 1 0 0 0 1 1 0 0 v 2
Sc1 Sc1 7.1878 1 0 0 0 2 0 -1 0 v 4
#End of data_0-TOPOS_CUACDH03_pcu;6/4/c1;sqc1