data_0-TOPOS_AJEWUH01_sqc65
_database_code_CSD                  AJEWUH01
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc65
_chemical_name_systematic
;
catena-((\m~4~-terephthalato)-(\m~2~-terephthalato)-bis(\m~2~-4,4'-bi
pyridine)-di-nickel(ii)). 
;
_chemical_formula_sum               'Ti0 Ni0'
_citation_journal_abbrev            'PRIVATE COMMUNICATION'
_citation_year                      2003
_citation_special_details
;
Experiment details: contribution from Institut fur Anorganische Chemi
e, Christian-Albrechts-Universitat Kiel, Olshausenstr. 40, D-24098 Ki
el, Germany. Experiment details: One 6-membered ring of the 4,4'-bipy
ridine ligand is disordered in twoorientations and was refined using 
a split model. The 6-membered ring in oneof the crystallographically 
independent terephthalate dianions is disordereddue to symmetry. Howe
ver, the disordering of the 4,4'-bipyridine ligand andthe terephthala
te dianion remain constant in space group Cc or Cm.. File: search24.c
if. 
CENTAT: Ni1
SIMPLIG: Sc=C14H12N2 Ti=C8H4O4 V=C12H8O4| 
;
loop_
_publ_author_name
'Greve J.'
'Jes I.'
'Nather C.'
_cell_length_a                      16.6077
_cell_length_b                      10.2573
_cell_length_c                      11.2602
_cell_angle_alpha                   90
_cell_angle_beta                    118.993
_cell_angle_gamma                   90
_cell_volume                        1677.789
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'C 2/m'
_symmetry_Int_Tables_number         12
_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 1/2+x,1/2+y,z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,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
Ni1 Ni 4 0.13756 0.00000 0.65946 1.0000
Ti1 Ti 2 0.00000 0.50000 0.50000 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
Ni1 Ni1 10.6885 1 0 0 0 2 1 0 2 v 2
Ni1 Ni1 11.2602 1 0 0 0 1 0 0 1 v 4
Ti1 Ni1 5.5470 1 0 0 0 2 0 0 1 v 8
#End of data_0-TOPOS_AJEWUH01_sqc65