data_0-TOPOS_VOMLIU_mmn;sqc6327
_database_code_CSD                  VOMLIU
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        mmn;sqc6327
_chemical_name_systematic
;
catena-[tetrakis(dimethylammonium)(\m-5,5',5'',5'''-[(3,6-bis[(3-carb
oxy-5-carboxylatophenoxy)methyl]benzene-1,2,4,5-tetrayl)tetrakis(meth
anediyloxy)]tetrabenzene-1,3-dicarboxylato)-tri-cadmium(ii) unknown s
olvate]. 
;
_chemical_formula_sum               'Mn0 Cr0 Sc0 V0'
_citation_journal_abbrev            'CRYST.GROWTH DES.'
_citation_year                      2014
_citation_journal_volume            14
_citation_page_first                3174
_citation_special_details
;
Experiment details: The SQUEEZE/PLATON program has been used to model
 some disorder.The structureis disordered.. File: search24.cif. 
CEN
TAT: none
SIMPLIG: Sc=C6H3 Ti=CH2 V=C4O8Cd Cr=C32O22Cd2 Mn=C6| 
;
loop_
_publ_author_name
'Yuan-Chun HE'
'Hong-Mei ZHANG'
'Ying-Ying LIU'
'Qiu-Yi ZHAI'
'Qiu-Tong SHEN'
'Shu-Yan SONG'
'Jian-Fang MA'
_cell_length_a                      21.788
_cell_length_b                      21.788
_cell_length_c                      23.621
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        11213.29
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 42/n c m'
_symmetry_Int_Tables_number         138
_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 1/2+x,-y,1/2-z
4 -x,1/2+y,1/2-z
5 -y,-x,-z
6 1/2+y,1/2+x,-z
7 y,1/2-x,1/2+z
8 1/2-y,x,1/2+z
9 -x,-y,-z
10 1/2+x,1/2+y,-z
11 1/2-x,y,1/2+z
12 x,1/2-y,1/2+z
13 y,x,z
14 1/2-y,1/2-x,z
15 -y,1/2+x,1/2-z
16 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
V1 V 4 0.75000 0.25000 0.75000 1.0000
Sc1 Sc 16 0.56806 0.26979 0.57987 1.0000
Cr1 Cr 4 0.50000 0.50000 0.50000 1.0000
Mn1 Mn 4 0.50000 0.00000 0.50000 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
V1 Sc1 5.6613 1 0 0 0 1 0 0 0 v 16
Sc1 Cr1 5.5602 1 0 0 0 1 0 0 0 v 16
Sc1 Mn1 6.3491 1 0 0 0 1 0 0 0 v 16
Cr1 Mn1 11.8105 1 0 0 0 4 1 0 1 v 8
#End of data_0-TOPOS_VOMLIU_mmn;sqc6327