data_0-TOPOS_VEGYUD_fsd;sqc61
_database_code_CSD                  VEGYUD
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        fsd;sqc61
_chemical_name_systematic
;
catena-((\m~3~-Naphthalene-1,4-dicarboxylato)-bis(\m~2~-N,N'-bis(pyri
din-4-yl)hexanediamide)-(\m~2~-naphthalene-1,4-dicarboxylato)-aqua-di
-cadmiumN,N-dimethylformamide monohydrate). 
;
_chemical_formula_sum               'Ti0 Cu0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2012
_citation_journal_volume            14
_citation_page_first                5505
_citation_special_details
;
Experiment details: O15 and O15' disordered over two sites with occup
ancies 0.50:0.50.. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=HN
 Ti=C2H2O5Cd V=C5H4N Cr=CH2 Mn=C10H6 Fe=C3HNO Co=H2O Ni=CO Cu=C4O8Cd2
 Zn=C3NO2| 
;
loop_
_publ_author_name
'Ming-Jhe SIE'
'Yin-Jui CHANG'
'Po-Wen CHENG'
'Po-Ting KUO'
'Chun-Weiyeh'
'Chi-Feng CHENG'
'Jhy-Der CHEN'
'Ju-Chun WANG'
_cell_length_a                      10.7477
_cell_length_b                      36.4644
_cell_length_c                      15.9903
_cell_angle_alpha                   90
_cell_angle_beta                    93.996
_cell_angle_gamma                   90
_cell_volume                        6251.499
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 21/c'
_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 -x,1/2+y,1/2-z
3 -x,-y,-z
4 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 2 0.50000 0.50000 0.50000 1.0000
Ti1 Ti 4 0.30936 0.71318 0.90936 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 Ti1 13.0769 1 0 0 0 1 1 0 0 v 4
Cu1 Cu1 19.8785 1 0 0 0 1 1 0 -1 v 2
Cu1 Ti1 10.7365 1 0 0 0 2 1 -1 1 v 4
Ti1 Ti1 19.8785 1 0 0 0 1 1 0 -1 v 4
#End of data_0-TOPOS_VEGYUD_fsd;sqc61