data_0-TOPOS_WAFKEU01_kag;6/3/h13;sqc249
_database_code_CSD                  WAFKEU01
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        kag;6/3/h13;sqc249
_chemical_name_systematic
;
catena-[bis(\m~4~-1,4-Benzenedicarboxylato-O,O',O'',O''')-(\m~2~-1,4-
diazabicyclo[2.2.2]octane)-di-zinc]. 
;
_chemical_formula_sum               Ti0
_citation_journal_abbrev            INORG.CHEM.
_citation_year                      2007
_citation_journal_volume            46
_citation_page_first                4371
_citation_special_details
;
Experiment details: The crystal was subject to vacuum prior to data c
ollection to remove guestsolvent moleculesHexagonal polymorphmoisture
-sensitiveThe structure contains 48% void space due to the solvent be
ing removed priorto data collection. X-ray analysis of as-synthesized
 crystals revealed highlydisordered solvent (probably acetonitrile an
d/or dimethylformamide and/orethylene glycol) and no information on q
uantity or orientation could beobtained. Experiment details: The dabc
o unit is rotationally disordered about the nitrogen axis. It hasbeen
 modelled with three carbon atoms of occupancy 0.27 and four of occup
ancy0.23.. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C6H4 Ti=C4
O8Zn2 V=C24N2| 
;
loop_
_publ_author_name
'Hyungphil CHUN'
'Jumi MOON'
_cell_length_a                      21.6195
_cell_length_b                      21.6195
_cell_length_c                      9.6282
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        3897.328
_cell_formula_units_Z               3
_symmetry_space_group_name_H-M      'P -3 m 1'
_symmetry_Int_Tables_number         164
_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,-z
5 -x,-x+y,-z
6 y,x,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -x+y,y,z
11 x,x-y,z
12 -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
Ti1 Ti 3 0.00000 0.50000 0.00000 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
Ti1 Ti1 9.6282 1 0 0 0 1 0 0 1 v 3
Ti1 Ti1 10.8097 1 0 0 0 2 1 1 0 v 6
#End of data_0-TOPOS_WAFKEU01_kag;6/3/h13;sqc249