data_0-TOPOS_ASUQIO03_lig;3/8/t1;sqc978
_database_code_CSD                  ASUQIO03
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        lig;3/8/t1;sqc978
_chemical_name_systematic
;
catena-((\m~3~-3,5-Dimethyl-1,2,4-triazolato)-copper(i)). 
;
_chemical_formula_sum               'Cu0 Sc0'
_citation_journal_abbrev            'DALTON TRANS.'
_citation_year                      2005
_citation_page_first                3681
_citation_special_details
;
Experiment details: beta isomerpolymorph i. File: search24.cif. 
CEN
TAT: Cu1
SIMPLIG: Sc=C4H6N3| 
;
loop_
_publ_author_name
'Jie-Peng ZHANG'
'Yan-Yong LIN'
'Xiao-Chun HUANG'
'Xiao-Ming CHEN'
_cell_length_a                      14.0247
_cell_length_b                      14.0247
_cell_length_c                      5.2884
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        1040.187
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'I -4 2 d'
_symmetry_Int_Tables_number         122
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x,1/2-y,1/4-z
4 -x,1/2+y,1/4-z
5 y,1/2+x,1/4+z
6 -y,1/2-x,1/4+z
7 -y,x,-z
8 y,-x,-z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,1/2-y,1/2+z
11 1/2+x,-y,3/4-z
12 1/2-x,y,3/4-z
13 1/2+y,x,3/4+z
14 1/2-y,-x,3/4+z
15 1/2-y,1/2+x,1/2-z
16 1/2+y,1/2-x,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
Sc1 Sc 8 0.44887 0.75000 0.12500 1.0000
Cu1 Cu 8 0.25000 0.83515 0.37500 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 3.0291 1 0 0 0 14 1 1 -1 v 8
Sc1 Cu1 3.3095 1 0 0 0 1 0 0 0 v 16
#End of data_0-TOPOS_ASUQIO03_lig;3/8/t1;sqc978