data_0-TOPOS_MASCIT_sqc5604 _database_code_CSD MASCIT _audit_creation_date 12/23/2020 _audit_creation_method ToposPro _chemical_formula_structural sqc5604 _chemical_name_systematic ; catena-(bis(\m~3~-tris(2-Pyridylmethyl)cyclotriguaiacylene)-tri-silve rtris(hexafluorophosphate)). ; _chemical_formula_sum 'Sc0 Ti0' _citation_journal_abbrev 'CRYST.GROWTH DES.' _citation_year 2005 _citation_journal_volume 5 _citation_page_first 1321 _citation_special_details ; Experiment details: isostructural with the hexafluoroantimonate analo gue. Experiment details: The pyridyl ring is equally disordered over two orientations; the anion isalso disordered.. File: search24.cif. CENTAT: none SIMPLIG: Sc=C24H21O3 Ti=C11H10N2OAg V=F6P| ; loop_ _publ_author_name 'Sumby C.J.' 'Hardie M.J.' _cell_length_a 35.8 _cell_length_b 35.8 _cell_length_c 35.8 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 45882.71 _cell_formula_units_Z 32 _symmetry_space_group_name_H-M 'F -4 3 c' _symmetry_Int_Tables_number 219 _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 z,x,y 6 y,z,x 7 -z,-x,y 8 -y,z,-x 9 z,-x,-y 10 -y,-z,x 11 -z,x,-y 12 y,-z,-x 13 1/2+y,x,z 14 1/2-y,-x,z 15 1/2-y,x,-z 16 1/2+y,-x,-z 17 1/2+x,z,y 18 1/2+z,y,x 19 1/2-x,-z,y 20 1/2+z,-y,-x 21 1/2-x,z,-y 22 1/2-z,-y,x 23 1/2+x,-z,-y 24 1/2-z,y,-x 25 x,1/2+y,1/2+z 26 1/2+x,y,1/2+z 27 1/2+x,1/2+y,z 28 -x,1/2-y,1/2+z 29 1/2-x,-y,1/2+z 30 1/2-x,1/2-y,z 31 x,1/2-y,1/2-z 32 1/2+x,-y,1/2-z 33 1/2+x,1/2-y,-z 34 -x,1/2+y,1/2-z 35 1/2-x,y,1/2-z 36 1/2-x,1/2+y,-z 37 z,1/2+x,1/2+y 38 1/2+z,x,1/2+y 39 1/2+z,1/2+x,y 40 y,1/2+z,1/2+x 41 1/2+y,z,1/2+x 42 1/2+y,1/2+z,x 43 -z,1/2-x,1/2+y 44 1/2-z,-x,1/2+y 45 1/2-z,1/2-x,y 46 -y,1/2+z,1/2-x 47 1/2-y,z,1/2-x 48 1/2-y,1/2+z,-x 49 z,1/2-x,1/2-y 50 1/2+z,-x,1/2-y 51 1/2+z,1/2-x,-y 52 -y,1/2-z,1/2+x 53 1/2-y,-z,1/2+x 54 1/2-y,1/2-z,x 55 -z,1/2+x,1/2-y 56 1/2-z,x,1/2-y 57 1/2-z,1/2+x,-y 58 y,1/2-z,1/2-x 59 1/2+y,-z,1/2-x 60 1/2+y,1/2-z,-x 61 1/2+y,1/2+x,1/2+z 62 y,x,1/2+z 63 y,1/2+x,z 64 1/2-y,1/2-x,1/2+z 65 -y,-x,1/2+z 66 -y,1/2-x,z 67 1/2-y,1/2+x,1/2-z 68 -y,x,1/2-z 69 -y,1/2+x,-z 70 1/2+y,1/2-x,1/2-z 71 y,-x,1/2-z 72 y,1/2-x,-z 73 1/2+x,1/2+z,1/2+y 74 x,z,1/2+y 75 x,1/2+z,y 76 1/2+z,1/2+y,1/2+x 77 z,y,1/2+x 78 z,1/2+y,x 79 1/2-x,1/2-z,1/2+y 80 -x,-z,1/2+y 81 -x,1/2-z,y 82 1/2+z,1/2-y,1/2-x 83 z,-y,1/2-x 84 z,1/2-y,-x 85 1/2-x,1/2+z,1/2-y 86 -x,z,1/2-y 87 -x,1/2+z,-y 88 1/2-z,1/2-y,1/2+x 89 -z,-y,1/2+x 90 -z,1/2-y,x 91 1/2+x,1/2-z,1/2-y 92 x,-z,1/2-y 93 x,1/2-z,-y 94 1/2-z,1/2+y,1/2-x 95 -z,y,1/2-x 96 -z,1/2+y,-x 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 96 0.72800 0.02774 0.89175 1.0000 Sc1 Sc 32 0.57196 0.07196 0.92804 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 Sc1 5.9497 1 0 0 0 1 0 0 0 v 96 Ti1 Ti1 5.8730 1 0 0 0 19 1 1 1 v 96 #End of data_0-TOPOS_MASCIT_sqc5604