data_0-TOPOS_XIPFOT01_sqc969
_database_code_CSD                  XIPFOT01
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc969
_chemical_name_systematic
;
catena-[(\m~4~-tetrakis((4-Pyridyloxy)methyl)methane)-bis(\m~2~-adipa
to)-di-copper tetrahydrate]. 
;
_chemical_formula_sum               'Cu0 Sc0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2014
_citation_journal_volume            16
_citation_page_first                3917
_citation_special_details
;
File: search24.cif. 
CENTAT: Cu1
SIMPLIG: Sc=C25H24N4O4 Ti=C6H8O4 V
=H2O| 
;
loop_
_publ_author_name
'Zemin JU'
'Dapeng CAO'
'Ling QIN'
'Chuanlei ZHANG'
'Mingdao ZHANG'
'Zhiqiang SHI'
'Hegen ZHENG'
_cell_length_a                      15.4019
_cell_length_b                      15.4019
_cell_length_c                      8.4768
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        2010.854
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 42/n'
_symmetry_Int_Tables_number         86
_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 -y,1/2+x,1/2+z
4 1/2+y,-x,1/2+z
5 -x,-y,-z
6 1/2+x,1/2+y,-z
7 y,1/2-x,1/2-z
8 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
Sc1 Sc 2 0.75000 0.75000 0.75000 1.0000
Cu1 Cu 4 0.50000 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 Cu1 8.3709 1 0 0 0 1 0 1 0 v 8
Cu1 Cu1 10.8908 1 0 0 0 2 1 0 0 v 4
#End of data_0-TOPOS_XIPFOT01_sqc969