data_0-TOPOS_XIDSUZ_ffc;sqc945
_database_code_CSD                  XIDSUZ
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        ffc;sqc945
_chemical_name_systematic
;
catena-(tetrakis(\m~3~-N,N',N''-tris(4-Pyridinyl)-1,3,5-benzenetricar
boxamide)-triaqua-bis(nitrato-O)-tri-copper(ii) tetranitrate dimethyl
sulfoxide solvateoctahydrate). 
;
_chemical_formula_sum               'Sc0 Cu0'
_citation_journal_abbrev            CHEM.COMMUN.
_citation_year                      2007
_citation_page_first                1707
_citation_special_details
;
Experiment details: One coordinated water molecule is disordered by s
ymmetry. The SQUEEZEprocedure was used to model the electron density 
of the dmso solvent, watermolecules and the nitrate ions.. File: sear
ch24.cif. 
CENTAT: Cu1 Cu2
SIMPLIG: Sc=C24H18N6O3 Ti=NO3| 
;
loop_
_publ_author_name
'Seunghee HONG'
'Yang ZOU'
'Dohyun MOON'
'Myoung SOO LAH'
_cell_length_a                      56.792
_cell_length_b                      14.331
_cell_length_c                      32.17
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        26182.72
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P n n a'
_symmetry_Int_Tables_number         52
_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,-y,z
3 x,1/2-y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,-z
7 -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
Cu1 Cu 8 0.40614 0.88210 0.48232 1.0000
Sc1 Sc 8 0.30896 0.36775 0.57693 1.0000
Cu2 Cu 4 0.16032 0.25000 0.75000 1.0000
Sc2 Sc 8 0.01110 0.36163 0.58303 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
Cu1 Sc2 9.3369 1 0 0 0 6 0 1 1 v 8
Cu1 Sc1 9.6983 1 0 0 0 1 0 0 0 v 8
Cu1 Sc2 9.7768 1 0 0 0 6 0 0 1 v 8
Cu1 Sc1 9.3895 1 0 0 0 1 0 1 0 v 8
Sc1 Cu2 10.2522 1 0 0 0 1 0 0 0 v 8
Cu2 Sc2 10.1601 1 0 0 0 1 0 0 0 v 8
#End of data_0-TOPOS_XIDSUZ_ffc;sqc945