data_0-TOPOS_BARZAW_usf;4/6/h7;sqc906
_database_code_CSD                  BARZAW
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        usf;4/6/h7;sqc906
_chemical_name_systematic
;
catena-(bis(\m~4~-1,3-Benzenedicarboxylato)-bis(quinoline)-di-zinc hy
drate). 
;
_chemical_formula_sum               Ti0
_citation_journal_abbrev            CHEM.COMMUN.
_citation_year                      2003
_citation_page_first                1342
_citation_special_details
;
Experiment details: isostructural with the cobalt and copper analogue
s. Experiment details: A region of seven oxygen atoms is disordered..
 File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C6H4 Ti=C22H14N2O8Zn
2 V=O38| 
;
loop_
_publ_author_name
'Moulton B.'
'Abourahma H.'
'Bradner M.W.'
'Jianjiang LU'
'Mcmanus G.J.'
'Zaworotko M.J.'
_cell_length_a                      30.2394
_cell_length_b                      30.2394
_cell_length_c                      18.2791
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        14475.44
_cell_formula_units_Z               18
_symmetry_space_group_name_H-M      'R -3 c'
_symmetry_Int_Tables_number         167
_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 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -x+y,y,1/2+z
11 x,x-y,1/2+z
12 -y,-x,1/2+z
13 2/3+x,1/3+y,1/3+z
14 1/3+x,2/3+y,2/3+z
15 2/3-y,1/3+x-y,1/3+z
16 1/3-y,2/3+x-y,2/3+z
17 2/3-x+y,1/3-x,1/3+z
18 1/3-x+y,2/3-x,2/3+z
19 2/3+x-y,1/3-y,5/6-z
20 1/3+x-y,2/3-y,1/6-z
21 2/3-x,1/3-x+y,5/6-z
22 1/3-x,2/3-x+y,1/6-z
23 2/3+y,1/3+x,5/6-z
24 1/3+y,2/3+x,1/6-z
25 2/3-x,1/3-y,1/3-z
26 1/3-x,2/3-y,2/3-z
27 2/3+y,1/3-x+y,1/3-z
28 1/3+y,2/3-x+y,2/3-z
29 2/3+x-y,1/3+x,1/3-z
30 1/3+x-y,2/3+x,2/3-z
31 2/3-x+y,1/3+y,5/6+z
32 1/3-x+y,2/3+y,1/6+z
33 2/3+x,1/3+x-y,5/6+z
34 1/3+x,2/3+x-y,1/6+z
35 2/3-y,1/3-x,5/6+z
36 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
Ti1 Ti 18 0.50000 0.00000 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 9.2457 1 0 0 0 23 0 -1 -1 v 18
Ti1 Ti1 9.1396 1 0 0 0 4 0 0 0 v 18
#End of data_0-TOPOS_BARZAW_usf;4/6/h7;sqc906