data_0-TOPOS_BOTCEU_nbo-a-e;sqc9141
_database_code_CSD                  BOTCEU
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        nbo-a-e;sqc9141
_chemical_name_systematic
;
catena-[(\m~4~-4,4'-benzene-1,3-diylbis(3,5-dimethylpyrazol-1-yl))-bi
s(\m~2~-methoxy)-di-copper unknown solvate]. 
;
_chemical_formula_sum               'Cu0 Sc0'
_citation_journal_abbrev            'DALTON TRANS.'
_citation_year                      2014
_citation_special_details
;
Experiment details: The SQUEEZE/PLATON program has been used to model
 some disorder.. File: search24.cif. 
LIGAND: C16H16N4[K4] CH3O[M2] 
CH3O[M2] Cu[M4] Cu[M4]
ATOMLIG: H1#1 H2#1 H3#1 H4#1 H5#1 H6#1 H7#1 H
8#1 H9#1 H10#1 H11#1 H12#1 H13#1 H14#1 H15#1 H16#1 H17#2 H18#2 H19#2 
H20#3 H21#3 H22#3 C1#1 C2#1 C3#1 C4#1 C5#1 C6#1 C7#1 C8#1 C9#1 C10#1 
C11#1 C12#1 C13#1 C14#1 C15#1 C16#1 C17#2 C18#3 N1#1 N2#1 N3#1 N4#1 O
1#2 O2#3 Cu1#4 Cu2#5
CENTAT: Cu1 Cu2
SIMPLIG: Sc=C16H16N4 Ti=CH3O| 
;
loop_
_publ_author_name
'Grzywa M.'
'Gener C.'
'Bredenkotter B.'
'Denysenko D.'
'Jan VAN LEUSEN'
'Kogerler P.'
'Klemm E.'
'Volkmer D.'
_cell_length_a                      26.839
_cell_length_b                      26.839
_cell_length_c                      15.8317
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        9876.223
_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
Cu2 Cu 18 0.58112 0.74897 0.13017 1.0000
Sc1 Sc 18 0.56836 0.71978 0.74844 1.0000
Cu1 Cu 18 0.52510 0.60906 0.11769 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
Cu2 Cu1 3.2794 1 0 0 0 1 0 0 0 v 18
Cu2 Cu1 3.2154 1 0 0 0 17 0 0 0 v 18
Cu2 Sc1 6.1329 1 0 0 0 14 1 1 0 v 18
Cu2 Sc1 6.0816 1 0 0 0 1 0 0 -1 v 18
Sc1 Cu1 6.3956 1 0 0 0 1 0 0 1 v 18
Sc1 Cu1 6.3344 1 0 0 0 11 0 1 0 v 18
#End of data_0-TOPOS_BOTCEU_nbo-a-e;sqc9141