data_0-TOPOS_FAZPED_sqc876
_database_code_CSD                  FAZPED
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc876
_chemical_name_systematic
;
catena-[(\m~3~-Azido-N,N,N)-bis(\m~3~-nicotinato)-(\m~2~-chloro)-di-c
obalt(ii)monohydrate]. 
;
_chemical_formula_sum               Ti0
_citation_journal_abbrev            'DALTON TRANS.'
_citation_year                      2012
_citation_journal_volume            41
_citation_page_first                6272
_citation_special_details
;
Experiment details: We calculate 12% void space in the structure. Fil
e: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C5H4N Ti=C4N6O8Cl2Co4| 
;
loop_
_publ_author_name
'Qian YANG'
'Jiong-Peng ZHAO'
'Wei-Chao SONG'
'Xian-He BU'
_cell_length_a                      27.518
_cell_length_b                      27.518
_cell_length_c                      12.172
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        7982.268
_cell_formula_units_Z               9
_symmetry_space_group_name_H-M      'R -3'
_symmetry_Int_Tables_number         148
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 2/3+x,1/3+y,1/3+z
8 1/3+x,2/3+y,2/3+z
9 2/3-y,1/3+x-y,1/3+z
10 1/3-y,2/3+x-y,2/3+z
11 2/3-x+y,1/3-x,1/3+z
12 1/3-x+y,2/3-x,2/3+z
13 2/3-x,1/3-y,1/3-z
14 1/3-x,2/3-y,2/3-z
15 2/3+y,1/3-x+y,1/3-z
16 1/3+y,2/3-x+y,2/3-z
17 2/3+x-y,1/3+x,1/3-z
18 1/3+x-y,2/3+x,2/3-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 18 0.16667 0.83333 0.83333 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 11.3557 1 0 0 0 9 0 1 -1 v 18
#End of data_0-TOPOS_FAZPED_sqc876