data_0-TOPOS_PEVBUP_sqc3777
_database_code_CSD                  PEVBUP
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc3777
_chemical_name_systematic
;
catena-[bis(\m~5~-3-(pyrazin-2-yl)-5-(6-[5-(pyrazin-2-yl)-triazolato-
3-yl]pyridin-2-yl)-triazolato)-tetrakis(\m~4~-3-(pyrazin-2-yl)-5-(6-[
5-(pyrazin-2-yl)-triazolato-3-yl]pyridin-2-yl)-triazolato)-dodecacyan
o-penta-copper(ii)-tetradeca-copper(i) acetonitrile solvate]. 
;
_chemical_formula_sum               'Cu0 Sc0'
_citation_journal_abbrev            Chem.-Eur.J.
_citation_year                      2013
_citation_journal_volume            19
_citation_page_first                6321
_citation_special_details
;
Experiment details: The structure is disordered by symmetry.. File: s
earch24.cif. 
CENTAT: none
SIMPLIG: Sc=C104H60N66Cu13 Ti=C2N| 
;
loop_
_publ_author_name
'Yi HAN'
'Chilton N.F.'
'Ming LI'
'Chao HUANG'
'Hong XU'
'Hongwei HOU'
'Moubaraki B.'
'Langley S.K.'
'Batten S.R.'
'Yaoting FAN'
'Murray K.S.'
_cell_length_a                      22.773
_cell_length_b                      22.773
_cell_length_c                      12.668
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        6569.746
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 42/n'
_symmetry_Int_Tables_number         86
_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,1/2-y,z
3 -y,1/2+x,1/2+z
4 1/2+y,-x,1/2+z
5 -x,-y,-z
6 1/2+x,1/2+y,-z
7 y,1/2-x,1/2-z
8 1/2-y,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 2 0.75000 0.75000 0.25000 1.0000
Cu1 Cu 8 0.55784 0.18421 0.16905 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 13.6462 1 0 0 0 1 0 0 0 v 8
Sc1 Cu1 10.2739 1 0 0 0 4 0 1 -1 v 8
Cu1 Cu1 9.7815 1 0 0 0 5 1 0 0 v 4
#End of data_0-TOPOS_PEVBUP_sqc3777