data_0-TOPOS_PITPIT_sqc2585
_database_code_CSD                  PITPIT
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc2585
_chemical_name_systematic
;
catena-(Dimethylammoniumtris(\m~7~-2,4,6-tris(1-(3-carboxylatophenoxy
)methyl)mesitylene)-tris(\m~5~-2, 4,6-tris(1-(3-carboxylatophenoxy)me
thyl)mesitylene)-bis(\m~3~-aqua)-aqua-dimethylformamide-nona-cadmium 
unknown solvate). 
;
_chemical_formula_sum               'V0 Mn0 Cr0'
_citation_journal_abbrev            J.Mater.Chem.A
_citation_year                      2014
_citation_journal_volume            2
_citation_page_first                1465
_citation_special_details
;
Experiment details: The dimethylformamide ligand is disordered by sym
metry. The central cadmiumatom is present at half-occupancy. The SQUE
EZE/PLATON program has been usedto model some disordered solvent.. Fi
le: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C6H4 Ti=CH2 V=C9H9 Cr=C
15H21N3O16Cd3 Mn=C12O26Cd6| 
;
loop_
_publ_author_name
'Dan TIAN'
'Yue LI'
'Rong-Ying CHEN'
'Ze CHANG'
'Guan-Yao WANG'
'Xian-He BU'
_cell_length_a                      25.7369
_cell_length_b                      25.7369
_cell_length_c                      61.601
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        35337.1
_cell_formula_units_Z               6
_symmetry_space_group_name_H-M      'R 3 c'
_symmetry_Int_Tables_number         161
_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,y,1/2+z
5 x,x-y,1/2+z
6 -y,-x,1/2+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+y,1/3+y,5/6+z
14 1/3-x+y,2/3+y,1/6+z
15 2/3+x,1/3+x-y,5/6+z
16 1/3+x,2/3+x-y,1/6+z
17 2/3-y,1/3-x,5/6+z
18 1/3-y,2/3-x,1/6+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
V2 V 18 0.84271 0.24670 0.90401 1.0000
Cr1 Cr 6 0.66667 0.33333 0.85136 1.0000
Mn1 Mn 6 0.66667 0.33333 0.58121 1.0000
V1 V 18 0.61502 0.53875 0.74868 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
V2 Mn1 12.4402 1 0 0 0 4 1 0 0 v 18
V2 Cr1 6.7911 1 0 0 0 1 0 0 0 v 18
V2 Mn1 11.8410 1 0 0 0 7 0 0 0 v 18
Cr1 V1 8.7609 1 0 0 0 1 0 0 0 v 18
Mn1 V1 11.0216 1 0 0 0 13 0 -1 -1 v 18
Mn1 V1 11.9655 1 0 0 0 1 0 0 0 v 18
#End of data_0-TOPOS_PITPIT_sqc2585