data_0-TOPOS_TONLUE_sqc5577
_database_code_CSD                  TONLUE
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc5577
_chemical_name_systematic
;
catena-((\m~4~-2,2'-Biimidazole-1,1'-bis(propionato))-aqua-lead(ii)mo
nohydrate). 
;
_chemical_formula_sum               'Pb0 Ti0'
_citation_journal_abbrev            CHEM.COMMUN.
_citation_year                      2008
_citation_page_first                6143
_citation_special_details
;
Experiment details: isostructural with the cadmium analogue. Experime
nt details: The water molecule is disordered over two sites with occu
pancies 0.280:0.220and is further disordered by symmetry.. File: sear
ch24.cif. 
CENTAT: Pb1
SIMPLIG: Sc=H2O Ti=C12H12N4O4 V=O4| 
;
loop_
_publ_author_name
'Rui-Li SANG'
'Li XU'
_cell_length_a                      27.4599
_cell_length_b                      27.4599
_cell_length_c                      12.5722
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        8209.937
_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 0.81630 0.66667 0.41667 1.0000
Pb1 Pb 18 0.00000 0.75451 0.25000 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 Pb1 4.8462 1 0 0 0 1 1 0 0 v 36
#End of data_0-TOPOS_TONLUE_sqc5577