data_0-TOPOS_LASDEQ_ucp;sqc12293
_database_code_CSD                  LASDEQ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        ucp;sqc12293
_chemical_name_systematic
;
catena-[tris(\m~8~-5,5'-(Methanediylbis(oxy))dibenzene-1,3-dicarboxyl
ato)-tetra-aqua-bis(N,N-dimethylformamide)-hexa-copper(ii) N,N-dimeth
ylformamidesolvate undecahydrate]. 
;
_chemical_formula_sum               'Sc0 Cr0 V0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2012
_citation_journal_volume            14
_citation_page_first                1929
_citation_special_details
;
Experiment details: The paper reports a framework with one dimethylfo
rmamide and five waterligands per hexa-copper unit. The deposited dat
a appears to show the ratio of2 dimethylformamide and four water per 
unit. Experiment details: Disordered dimethylformamide and water solv
ent molecules were not modelledand the disordered density was taken i
nto account using the SQUEEZE/PLATONprocedure. The authors state elem
ental analysis and TGA data suggest theratio of 19 N,N-dimethylformam
ide and 11 water solvent molecules per unit.. File: search24.cif. 
C
ENTAT: none
SIMPLIG: Sc=C6H3 Ti=CH2 V=C7NO10Cu2 Cr=C4O10Cu2| 
;
loop_
_publ_author_name
'Chuanqing LI'
'Wenge QIU'
'Wei SHI'
'Haibin SONG'
'Guangmei BAI'
'Hong HE'
'Jian LI'
'Zaworotko M.J.'
_cell_length_a                      23.567
_cell_length_b                      23.567
_cell_length_c                      46.997
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        26102.3
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 4/m c c'
_symmetry_Int_Tables_number         124
_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,-y,1/2-z
4 -x,y,1/2-z
5 -y,-x,1/2-z
6 y,x,1/2-z
7 y,-x,z
8 -y,x,z
9 -x,-y,-z
10 x,y,-z
11 -x,y,1/2+z
12 x,-y,1/2+z
13 y,x,1/2+z
14 -y,-x,1/2+z
15 -y,x,-z
16 y,-x,-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
Sc2 Sc 16 0.61010 0.13802 0.90882 1.0000
Sc1 Sc 16 0.37215 0.20839 0.91764 1.0000
V1 V 16 0.25610 0.04589 0.87034 1.0000
Cr1 Cr 8 0.24842 0.30728 0.00000 1.0000
Sc3 Sc 16 0.15119 0.19545 0.80928 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
Sc2 V1 5.6566 1 0 0 0 2 1 0 0 v 16
Sc2 Cr1 5.3780 1 0 0 0 8 1 0 1 v 16
Sc2 Sc1 5.8625 1 0 0 0 1 0 0 0 v 16
Sc1 V1 5.2045 1 0 0 0 1 0 0 0 v 16
Sc1 Cr1 5.3774 1 0 0 0 1 0 0 1 v 16
V1 Sc3 5.6436 1 0 0 0 7 0 0 0 v 16
V1 Sc3 5.1740 1 0 0 0 1 0 0 0 v 16
Sc3 Sc3 5.7642 1 0 0 0 6 0 0 1 v 8
#End of data_0-TOPOS_LASDEQ_ucp;sqc12293