data_0-TOPOS_XEHGUO_cco-6-Pbcm
_database_code_CSD                  XEHGUO
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        cco-6-Pbcm
_chemical_name_systematic
;
catena-((\m~4~-4,4'-(1H-Pyrazole-3,5-diyl)dipyridine)-(\m~3~-1,3-azid
o)-di-copper). 
;
_chemical_formula_sum               Ti0
_citation_journal_abbrev            INORG.CHEM.
_citation_year                      2011
_citation_journal_volume            50
_citation_page_first                8879
_citation_special_details
;
File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C5H4N Ti=C3HN3Cu2| 
;
loop_
_publ_author_name
'Shun-Ze ZHAN'
'Mian LI'
'Xiao-Ping ZHOU'
'Jia NI'
'Xiao-Chun HUANG'
'Dan LI'
_cell_length_a                      11.398
_cell_length_b                      7.758
_cell_length_c                      29.507
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        2609.177
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P b c a'
_symmetry_Int_Tables_number         61
_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,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 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 8 0.48818 0.43878 0.61485 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 Ti1 8.8732 1 0 0 0 4 1 -1 1 v 8
Ti1 Ti1 9.3271 1 0 0 0 3 -1 0 1 v 8
Ti1 Ti1 7.1182 1 0 0 0 7 1 0 0 v 8
#End of data_0-TOPOS_XEHGUO_cco-6-Pbcm