data_0-TOPOS_BOGXIF02_nbo-a;3/4/c1;sqc3059
_database_code_CSD                  BOGXIF02
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        nbo-a;3/4/c1;sqc3059
_chemical_name_systematic
;
catena-[(\m~3~-3,5-Diethyl-1,2,4-triazolato)-copper]. 
;
_chemical_formula_sum               'Cu0 Sc0'
_citation_journal_abbrev            J.AM.CHEM.SOC.
_citation_year                      2009
_citation_journal_volume            131
_citation_page_first                5516
_citation_special_details
;
File: search24.cif. 
CENTAT: Cu1
SIMPLIG: Sc=C6H10N3| 
;
loop_
_publ_author_name
'Jie-Peng ZHANG'
'Xiao-Ming CHEN'
_cell_length_a                      19.7501
_cell_length_b                      19.7501
_cell_length_c                      14.1928
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        4794.433
_cell_formula_units_Z               18
_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
Sc1 Sc 18 0.57512 0.62916 0.66160 1.0000
Cu1 Cu 18 0.41516 0.45184 0.56181 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 3.5995 1 0 0 0 4 1 1 1 v 18
Sc1 Cu1 2.5709 1 0 0 0 17 0 0 1 v 18
Sc1 Cu1 3.6314 1 0 0 0 1 0 0 0 v 18
#End of data_0-TOPOS_BOGXIF02_nbo-a;3/4/c1;sqc3059