data_0-TOPOS_ZAZNUL_sqc13061 _database_code_CSD ZAZNUL _audit_creation_date 12/23/2020 _audit_creation_method ToposPro _chemical_formula_structural sqc13061 _chemical_name_systematic ; catena-(3-ethyl-1-methyl-2,3-dihydro-1H-imidazol-1-ium hexane-1,6-dia miniumtrifluoride heptakis(\m~4~-phosphato)-(\m~3~-phosphato)-aqua-oc ta-aluminium). ; _chemical_formula_sum 'Ti0 Sc0' _citation_journal_abbrev Angew.Chem.,Int.Ed. _citation_year 2010 _citation_journal_volume 49 _citation_page_first 5367 _citation_special_details ; Experiment details: powder dataThe ions are not crystallographically located. Experiment details: The study was carried out at room temper ature,in the range 283-303K. File: search24.cif. CENTAT: none SIMP LIG: Sc=O12Al4P4 Ti=O14Al4P4| ; loop_ _publ_author_name 'Ying WEI' 'Zhijian TIAN' 'Gies H.' 'Renshun XU' 'Huaijun MA' 'Renyan PEI' 'Weiping ZHANG' 'Yunpeng XU' 'Lei WANG' 'Keda LI' 'Bingchun WANG' 'Guodong WEN' 'Liwu LIN' _cell_length_a 51.363 _cell_length_b 51.363 _cell_length_c 51.363 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 135503.7 _cell_formula_units_Z 96 _symmetry_space_group_name_H-M 'F m -3 c' _symmetry_Int_Tables_number 226 _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,-y,-z 26 x,y,-z 27 -x,y,z 28 x,-y,z 29 -z,-x,-y 30 -y,-z,-x 31 z,x,-y 32 y,-z,x 33 -z,x,y 34 y,z,-x 35 z,-x,y 36 -y,z,x 37 1/2+y,x,z 38 1/2-y,-x,z 39 1/2-y,x,-z 40 1/2+y,-x,-z 41 1/2+x,z,y 42 1/2+z,y,x 43 1/2-x,-z,y 44 1/2+z,-y,-x 45 1/2-x,z,-y 46 1/2-z,-y,x 47 1/2+x,-z,-y 48 1/2-z,y,-x 49 x,1/2+y,1/2+z 50 1/2+x,y,1/2+z 51 1/2+x,1/2+y,z 52 -x,1/2-y,1/2+z 53 1/2-x,-y,1/2+z 54 1/2-x,1/2-y,z 55 x,1/2-y,1/2-z 56 1/2+x,-y,1/2-z 57 1/2+x,1/2-y,-z 58 -x,1/2+y,1/2-z 59 1/2-x,y,1/2-z 60 1/2-x,1/2+y,-z 61 z,1/2+x,1/2+y 62 1/2+z,x,1/2+y 63 1/2+z,1/2+x,y 64 y,1/2+z,1/2+x 65 1/2+y,z,1/2+x 66 1/2+y,1/2+z,x 67 -z,1/2-x,1/2+y 68 1/2-z,-x,1/2+y 69 1/2-z,1/2-x,y 70 -y,1/2+z,1/2-x 71 1/2-y,z,1/2-x 72 1/2-y,1/2+z,-x 73 z,1/2-x,1/2-y 74 1/2+z,-x,1/2-y 75 1/2+z,1/2-x,-y 76 -y,1/2-z,1/2+x 77 1/2-y,-z,1/2+x 78 1/2-y,1/2-z,x 79 -z,1/2+x,1/2-y 80 1/2-z,x,1/2-y 81 1/2-z,1/2+x,-y 82 y,1/2-z,1/2-x 83 1/2+y,-z,1/2-x 84 1/2+y,1/2-z,-x 85 1/2-y,1/2-x,1/2-z 86 -y,-x,1/2-z 87 -y,1/2-x,-z 88 1/2+y,1/2+x,1/2-z 89 y,x,1/2-z 90 y,1/2+x,-z 91 1/2+y,1/2-x,1/2+z 92 y,-x,1/2+z 93 y,1/2-x,z 94 1/2-y,1/2+x,1/2+z 95 -y,x,1/2+z 96 -y,1/2+x,z 97 1/2-x,1/2-z,1/2-y 98 -x,-z,1/2-y 99 -x,1/2-z,-y 100 1/2-z,1/2-y,1/2-x 101 -z,-y,1/2-x 102 -z,1/2-y,-x 103 1/2+x,1/2+z,1/2-y 104 x,z,1/2-y 105 x,1/2+z,-y 106 1/2-z,1/2+y,1/2+x 107 -z,y,1/2+x 108 -z,1/2+y,x 109 1/2+x,1/2-z,1/2+y 110 x,-z,1/2+y 111 x,1/2-z,y 112 1/2+z,1/2+y,1/2-x 113 z,y,1/2-x 114 z,1/2+y,-x 115 1/2-x,1/2+z,1/2+y 116 -x,z,1/2+y 117 -x,1/2+z,y 118 1/2+z,1/2-y,1/2+x 119 z,-y,1/2+x 120 z,1/2-y,x 121 -x,1/2-y,1/2-z 122 1/2-x,-y,1/2-z 123 1/2-x,1/2-y,-z 124 x,1/2+y,1/2-z 125 1/2+x,y,1/2-z 126 1/2+x,1/2+y,-z 127 -x,1/2+y,1/2+z 128 1/2-x,y,1/2+z 129 1/2-x,1/2+y,z 130 x,1/2-y,1/2+z 131 1/2+x,-y,1/2+z 132 1/2+x,1/2-y,z 133 -z,1/2-x,1/2-y 134 1/2-z,-x,1/2-y 135 1/2-z,1/2-x,-y 136 -y,1/2-z,1/2-x 137 1/2-y,-z,1/2-x 138 1/2-y,1/2-z,-x 139 z,1/2+x,1/2-y 140 1/2+z,x,1/2-y 141 1/2+z,1/2+x,-y 142 y,1/2-z,1/2+x 143 1/2+y,-z,1/2+x 144 1/2+y,1/2-z,x 145 -z,1/2+x,1/2+y 146 1/2-z,x,1/2+y 147 1/2-z,1/2+x,y 148 y,1/2+z,1/2-x 149 1/2+y,z,1/2-x 150 1/2+y,1/2+z,-x 151 z,1/2-x,1/2+y 152 1/2+z,-x,1/2+y 153 1/2+z,1/2-x,y 154 -y,1/2+z,1/2+x 155 1/2-y,z,1/2+x 156 1/2-y,1/2+z,x 157 1/2+y,1/2+x,1/2+z 158 y,x,1/2+z 159 y,1/2+x,z 160 1/2-y,1/2-x,1/2+z 161 -y,-x,1/2+z 162 -y,1/2-x,z 163 1/2-y,1/2+x,1/2-z 164 -y,x,1/2-z 165 -y,1/2+x,-z 166 1/2+y,1/2-x,1/2-z 167 y,-x,1/2-z 168 y,1/2-x,-z 169 1/2+x,1/2+z,1/2+y 170 x,z,1/2+y 171 x,1/2+z,y 172 1/2+z,1/2+y,1/2+x 173 z,y,1/2+x 174 z,1/2+y,x 175 1/2-x,1/2-z,1/2+y 176 -x,-z,1/2+y 177 -x,1/2-z,y 178 1/2+z,1/2-y,1/2-x 179 z,-y,1/2-x 180 z,1/2-y,-x 181 1/2-x,1/2+z,1/2-y 182 -x,z,1/2-y 183 -x,1/2+z,-y 184 1/2-z,1/2-y,1/2+x 185 -z,-y,1/2+x 186 -z,1/2-y,x 187 1/2+x,1/2-z,1/2-y 188 x,-z,1/2-y 189 x,1/2-z,-y 190 1/2-z,1/2+y,1/2-x 191 -z,y,1/2-x 192 -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 Sc1 Sc 96 0.13455 0.36545 0.25000 1.0000 Ti1 Ti 96 0.00000 0.33750 0.33493 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 Sc1 Ti1 8.2976 1 0 0 0 1 0 0 0 v 192 Sc1 Ti1 8.3915 1 0 0 0 104 0 0 0 v 192 Sc1 Sc1 8.3859 1 0 0 0 111 0 0 0 v 192 Ti1 Ti1 8.8571 1 0 0 0 111 0 0 0 v 96 #End of data_0-TOPOS_ZAZNUL_sqc13061