data_0-TOPOS_GITSUY01_mer;4/4/t33;sqc8137;MER
_database_code_CSD                  GITSUY01
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        mer;4/4/t33;sqc8137;MER
_chemical_name_systematic
;
catena-(tris(\m~2~-Imidazolato-N,N')-(\m~2~-2-methylimidazolato-N,N')
-di-zinc(ii) dimethylamine monohydrate clathrate unknown solvate). 
;
_chemical_formula_sum               Zn0
_citation_journal_abbrev            SCIENCE
_citation_year                      2008
_citation_journal_volume            319
_citation_page_first                939
_citation_special_details
;
Experiment details: 35% void space in the structure. Experiment detai
ls: Two C atoms in the main structure are disordered with occupancy 0
.524:0.476and 0.324:0.676 and another C atom is probably disordered a
bout the symmetryaxis rather than located on the symmetry axis. Disor
dered guest solventmolecules have been accounted for using the SQUEEZ
E procedure and only thosepositively identifed are shown in the 2D di
agram.. File: search24.cif. 
CENTAT: Zn1
SIMPLIG: Sc=C5H5N2 Ti=C3H3
N2 V=C4H8N2| 
;
loop_
_publ_author_name
'Banerjee R.'
'Anh PHAN'
'Bo WANG'
'Knobler C.'
'Furukawa H.'
'O'Keeffe M.'
'Yaghi O.M.'
_cell_length_a                      27.2448
_cell_length_b                      27.2448
_cell_length_c                      19.2254
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        14270.61
_cell_formula_units_Z               32
_symmetry_space_group_name_H-M      'I 4/m m m'
_symmetry_Int_Tables_number         139
_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,-z
4 -x,y,-z
5 -y,-x,-z
6 y,x,-z
7 y,-x,z
8 -y,x,z
9 -x,-y,-z
10 x,y,-z
11 -x,y,z
12 x,-y,z
13 y,x,z
14 -y,-x,z
15 -y,x,-z
16 y,-x,-z
17 1/2+x,1/2+y,1/2+z
18 1/2-x,1/2-y,1/2+z
19 1/2+x,1/2-y,1/2-z
20 1/2-x,1/2+y,1/2-z
21 1/2-y,1/2-x,1/2-z
22 1/2+y,1/2+x,1/2-z
23 1/2+y,1/2-x,1/2+z
24 1/2-y,1/2+x,1/2+z
25 1/2-x,1/2-y,1/2-z
26 1/2+x,1/2+y,1/2-z
27 1/2-x,1/2+y,1/2+z
28 1/2+x,1/2-y,1/2+z
29 1/2+y,1/2+x,1/2+z
30 1/2-y,1/2-x,1/2+z
31 1/2-y,1/2+x,1/2-z
32 1/2+y,1/2-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
Zn1 Zn 32 0.26650 0.11026 0.15654 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
Zn1 Zn1 6.0199 1 0 0 0 13 0 0 0 v 16
Zn1 Zn1 6.0190 1 0 0 0 10 0 0 0 v 16
Zn1 Zn1 6.0079 1 0 0 0 12 0 0 0 v 16
Zn1 Zn1 5.9552 1 0 0 0 21 0 0 0 v 16
#End of data_0-TOPOS_GITSUY01_mer;4/4/t33;sqc8137;MER