data_0-TOPOS_FAHGAY_sqc11236
_database_code_CSD                  FAHGAY
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc11236
_chemical_name_systematic
;
catena-(hexakis(dimethylammonium)tetrakis(\m~3~-benzene-1,3,5-tricarb
oxylato)-tri-beryllium). 
;
_chemical_formula_sum               'Be0 C0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2012
_citation_journal_volume            14
_citation_page_first                95
_citation_special_details
;
Experiment details: O2 and O2' disordered over two sites with occupan
cies 0.75:0.25; TheSQUEEZE/PLATON program has been used to model the 
ammonium cations.. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=CH
 Ti=CO2| 
;
loop_
_publ_author_name
'Maoping KANG'
'Daibing LUO'
'Xiuchao LUO'
'Ziyi CHEN'
'Zhien LIN'
_cell_length_a                      19.305
_cell_length_b                      19.305
_cell_length_c                      19.305
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        7194.646
_cell_formula_units_Z               12
_symmetry_space_group_name_H-M      'I -4 3 d'
_symmetry_Int_Tables_number         220
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2-y,z
3 x,-y,1/2-z
4 1/2-x,y,-z
5 z,x,y
6 y,z,x
7 -z,1/2-x,y
8 1/2-y,z,-x
9 z,-x,1/2-y
10 -y,1/2-z,x
11 1/2-z,x,-y
12 y,-z,1/2-x
13 1/4+y,1/4+x,1/4+z
14 3/4-y,1/4-x,1/4+z
15 1/4-y,1/4+x,3/4-z
16 1/4+y,3/4-x,1/4-z
17 1/4+x,1/4+z,1/4+y
18 1/4+z,1/4+y,1/4+x
19 3/4-x,1/4-z,1/4+y
20 1/4+z,3/4-y,1/4-x
21 1/4-x,1/4+z,3/4-y
22 3/4-z,1/4-y,1/4+x
23 1/4+x,3/4-z,1/4-y
24 1/4-z,1/4+y,3/4-x
25 1/2+x,1/2+y,1/2+z
26 1/2-x,-y,1/2+z
27 1/2+x,1/2-y,-z
28 -x,1/2+y,1/2-z
29 1/2+z,1/2+x,1/2+y
30 1/2+y,1/2+z,1/2+x
31 1/2-z,-x,1/2+y
32 -y,1/2+z,1/2-x
33 1/2+z,1/2-x,-y
34 1/2-y,-z,1/2+x
35 -z,1/2+x,1/2-y
36 1/2+y,1/2-z,-x
37 3/4+y,3/4+x,3/4+z
38 1/4-y,3/4-x,3/4+z
39 3/4-y,3/4+x,1/4-z
40 3/4+y,1/4-x,3/4-z
41 3/4+x,3/4+z,3/4+y
42 3/4+z,3/4+y,3/4+x
43 1/4-x,3/4-z,3/4+y
44 3/4+z,1/4-y,3/4-x
45 3/4-x,3/4+z,1/4-y
46 1/4-z,3/4-y,3/4+x
47 3/4+x,1/4-z,3/4-y
48 3/4-z,3/4+y,1/4-x
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
C1 C 48 0.00413 0.90871 0.49830 1.0000
Be1 Be 12 0.00000 0.75000 0.62500 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
C1 C1 2.4134 1 0 0 0 32 1 0 0 v 48
Be1 C1 3.9213 1 0 0 0 16 -1 0 1 v 48
#End of data_0-TOPOS_FAHGAY_sqc11236