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