data_0-TOPOS_GUPBEZ02_mtn;MTN _database_code_CSD GUPBEZ02 _audit_creation_date 12/23/2020 _audit_creation_method ToposPro _chemical_formula_structural mtn;MTN _chemical_name_systematic ; catena-[dotriacontakis(\m~3~-iodo)-hexadecakis(\m~2~-1,4-diazabicyclo [2.2.2]octane)-dotriaconta-copper unknown solvate]. ; _chemical_formula_sum Ti0 _citation_journal_abbrev J.AM.CHEM.SOC. _citation_year 2012 _citation_journal_volume 134 _citation_page_first 17881 _citation_special_details ; Experiment details: Disordered solvent molecules were not modelled an d the disordered density wastaken into account using the SQUEEZE/PLAT ON procedure.. File: search24.cif. CENTAT: none SIMPLIG: Sc=CH2 Ti =Cu4I4| ; loop_ _publ_author_name 'Yao KANG' 'Fei WANG' 'Jian ZHANG' 'Xianhui BU' _cell_length_a 62.312 _cell_length_b 62.312 _cell_length_c 62.312 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 241944.1 _cell_formula_units_Z 136 _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_Int_Tables_number 227 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/4-x,1/4-y,z 3 x,1/4-y,1/4-z 4 1/4-x,y,1/4-z 5 z,x,y 6 y,z,x 7 1/4-z,1/4-x,y 8 1/4-y,z,1/4-x 9 z,1/4-x,1/4-y 10 1/4-y,1/4-z,x 11 1/4-z,x,1/4-y 12 y,1/4-z,1/4-x 13 -y,-x,-z 14 1/4+y,1/4+x,-z 15 1/4+y,-x,1/4+z 16 -y,1/4+x,1/4+z 17 -x,-z,-y 18 -z,-y,-x 19 1/4+x,1/4+z,-y 20 -z,1/4+y,1/4+x 21 1/4+x,-z,1/4+y 22 1/4+z,1/4+y,-x 23 -x,1/4+z,1/4+y 24 1/4+z,-y,1/4+x 25 -x,-y,-z 26 1/4+x,1/4+y,-z 27 -x,1/4+y,1/4+z 28 1/4+x,-y,1/4+z 29 -z,-x,-y 30 -y,-z,-x 31 1/4+z,1/4+x,-y 32 1/4+y,-z,1/4+x 33 -z,1/4+x,1/4+y 34 1/4+y,1/4+z,-x 35 1/4+z,-x,1/4+y 36 -y,1/4+z,1/4+x 37 y,x,z 38 1/4-y,1/4-x,z 39 1/4-y,x,1/4-z 40 y,1/4-x,1/4-z 41 x,z,y 42 z,y,x 43 1/4-x,1/4-z,y 44 z,1/4-y,1/4-x 45 1/4-x,z,1/4-y 46 1/4-z,1/4-y,x 47 x,1/4-z,1/4-y 48 1/4-z,y,1/4-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 1/4-x,3/4-y,1/2+z 53 3/4-x,1/4-y,1/2+z 54 3/4-x,3/4-y,z 55 x,3/4-y,3/4-z 56 1/2+x,1/4-y,3/4-z 57 1/2+x,3/4-y,1/4-z 58 1/4-x,1/2+y,3/4-z 59 3/4-x,y,3/4-z 60 3/4-x,1/2+y,1/4-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 1/4-z,3/4-x,1/2+y 68 3/4-z,1/4-x,1/2+y 69 3/4-z,3/4-x,y 70 1/4-y,1/2+z,3/4-x 71 3/4-y,z,3/4-x 72 3/4-y,1/2+z,1/4-x 73 z,3/4-x,3/4-y 74 1/2+z,1/4-x,3/4-y 75 1/2+z,3/4-x,1/4-y 76 1/4-y,3/4-z,1/2+x 77 3/4-y,1/4-z,1/2+x 78 3/4-y,3/4-z,x 79 1/4-z,1/2+x,3/4-y 80 3/4-z,x,3/4-y 81 3/4-z,1/2+x,1/4-y 82 y,3/4-z,3/4-x 83 1/2+y,1/4-z,3/4-x 84 1/2+y,3/4-z,1/4-x 85 -y,1/2-x,1/2-z 86 1/2-y,-x,1/2-z 87 1/2-y,1/2-x,-z 88 1/4+y,3/4+x,1/2-z 89 3/4+y,1/4+x,1/2-z 90 3/4+y,3/4+x,-z 91 1/4+y,1/2-x,3/4+z 92 3/4+y,-x,3/4+z 93 3/4+y,1/2-x,1/4+z 94 -y,3/4+x,3/4+z 95 1/2-y,1/4+x,3/4+z 96 1/2-y,3/4+x,1/4+z 97 -x,1/2-z,1/2-y 98 1/2-x,-z,1/2-y 99 1/2-x,1/2-z,-y 100 -z,1/2-y,1/2-x 101 1/2-z,-y,1/2-x 102 1/2-z,1/2-y,-x 103 1/4+x,3/4+z,1/2-y 104 3/4+x,1/4+z,1/2-y 105 3/4+x,3/4+z,-y 106 -z,3/4+y,3/4+x 107 1/2-z,1/4+y,3/4+x 108 1/2-z,3/4+y,1/4+x 109 1/4+x,1/2-z,3/4+y 110 3/4+x,-z,3/4+y 111 3/4+x,1/2-z,1/4+y 112 1/4+z,3/4+y,1/2-x 113 3/4+z,1/4+y,1/2-x 114 3/4+z,3/4+y,-x 115 -x,3/4+z,3/4+y 116 1/2-x,1/4+z,3/4+y 117 1/2-x,3/4+z,1/4+y 118 1/4+z,1/2-y,3/4+x 119 3/4+z,-y,3/4+x 120 3/4+z,1/2-y,1/4+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 1/4+x,3/4+y,1/2-z 125 3/4+x,1/4+y,1/2-z 126 3/4+x,3/4+y,-z 127 -x,3/4+y,3/4+z 128 1/2-x,1/4+y,3/4+z 129 1/2-x,3/4+y,1/4+z 130 1/4+x,1/2-y,3/4+z 131 3/4+x,-y,3/4+z 132 3/4+x,1/2-y,1/4+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 1/4+z,3/4+x,1/2-y 140 3/4+z,1/4+x,1/2-y 141 3/4+z,3/4+x,-y 142 1/4+y,1/2-z,3/4+x 143 3/4+y,-z,3/4+x 144 3/4+y,1/2-z,1/4+x 145 -z,3/4+x,3/4+y 146 1/2-z,1/4+x,3/4+y 147 1/2-z,3/4+x,1/4+y 148 1/4+y,3/4+z,1/2-x 149 3/4+y,1/4+z,1/2-x 150 3/4+y,3/4+z,-x 151 1/4+z,1/2-x,3/4+y 152 3/4+z,-x,3/4+y 153 3/4+z,1/2-x,1/4+y 154 -y,3/4+z,3/4+x 155 1/2-y,1/4+z,3/4+x 156 1/2-y,3/4+z,1/4+x 157 y,1/2+x,1/2+z 158 1/2+y,x,1/2+z 159 1/2+y,1/2+x,z 160 1/4-y,3/4-x,1/2+z 161 3/4-y,1/4-x,1/2+z 162 3/4-y,3/4-x,z 163 1/4-y,1/2+x,3/4-z 164 3/4-y,x,3/4-z 165 3/4-y,1/2+x,1/4-z 166 y,3/4-x,3/4-z 167 1/2+y,1/4-x,3/4-z 168 1/2+y,3/4-x,1/4-z 169 x,1/2+z,1/2+y 170 1/2+x,z,1/2+y 171 1/2+x,1/2+z,y 172 z,1/2+y,1/2+x 173 1/2+z,y,1/2+x 174 1/2+z,1/2+y,x 175 1/4-x,3/4-z,1/2+y 176 3/4-x,1/4-z,1/2+y 177 3/4-x,3/4-z,y 178 z,3/4-y,3/4-x 179 1/2+z,1/4-y,3/4-x 180 1/2+z,3/4-y,1/4-x 181 1/4-x,1/2+z,3/4-y 182 3/4-x,z,3/4-y 183 3/4-x,1/2+z,1/4-y 184 1/4-z,3/4-y,1/2+x 185 3/4-z,1/4-y,1/2+x 186 3/4-z,3/4-y,x 187 x,3/4-z,3/4-y 188 1/2+x,1/4-z,3/4-y 189 1/2+x,3/4-z,1/4-y 190 1/4-z,1/2+y,3/4-x 191 3/4-z,y,3/4-x 192 3/4-z,1/2+y,1/4-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 8 0.12500 0.62500 0.12500 1.0000 Ti3 Ti 96 0.06761 0.87048 0.06761 1.0000 Ti2 Ti 32 0.03225 0.71775 0.03225 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 Ti2 10.0102 1 0 0 0 4 0 0 0 v 32 Ti3 Ti3 10.0378 1 0 0 0 17 0 1 1 v 96 Ti3 Ti3 10.1154 1 0 0 0 4 0 0 0 v 48 Ti2 Ti3 10.0138 1 0 0 0 78 0 0 0 v 96 #End of data_0-TOPOS_GUPBEZ02_mtn;MTN