data_0-TOPOS_XICXIS_srd;sqc2948 _database_code_CSD XICXIS _audit_creation_date 12/23/2020 _audit_creation_method ToposPro _chemical_formula_structural srd;sqc2948 _chemical_name_systematic ; catena-(bis(\m~3~-1,3,5-tris(1-Imidazolyl)benzene)-tris(\m~2~-1,2-phe nyldiacetato)-tri-zinc dimethylacetamide solvate monohydrate). ; _chemical_formula_sum 'Sc0 Zn0' _citation_journal_abbrev 'CRYST.GROWTH DES.' _citation_year 2013 _citation_journal_volume 13 _citation_page_first 1277 _citation_special_details ; Experiment details: The formula reported throughout the paper appears to be incorrect and shouldhave 3 zinc atoms, not 6 for the formula a s reported. Experiment details: The SQUEEZE/PLATON program was used t o model the disordered solvent. File: search24.cif. CENTAT: Zn1 SI MPLIG: Sc=C15H12N6 Ti=C10H8O4| ; loop_ _publ_author_name 'Di SUN' 'Zhi-Hao YAN' 'Blatov V.A.' 'Lei WANG' 'Dao-Feng SUN' _cell_length_a 36.3142 _cell_length_b 36.3142 _cell_length_c 36.3142 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 47888.31 _cell_formula_units_Z 32 _symmetry_space_group_name_H-M 'F d -3 c' _symmetry_Int_Tables_number 228 _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 1/2-y,-x,-z 14 3/4+y,1/4+x,-z 15 3/4+y,-x,1/4+z 16 1/2-y,1/4+x,1/4+z 17 1/2-x,-z,-y 18 -z,1/2-y,-x 19 3/4+x,1/4+z,-y 20 1/2-z,1/4+y,1/4+x 21 3/4+x,-z,1/4+y 22 3/4+z,1/4+y,-x 23 1/2-x,1/4+z,1/4+y 24 3/4+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 1/2+y,x,z 38 1/4-y,3/4-x,z 39 3/4-y,x,1/4-z 40 y,3/4-x,1/4-z 41 1/2+x,z,y 42 1/2+z,y,x 43 1/4-x,3/4-z,y 44 z,3/4-y,1/4-x 45 3/4-x,z,1/4-y 46 3/4-z,1/4-y,x 47 x,3/4-z,1/4-y 48 3/4-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 1/2-y,1/2-x,1/2-z 86 -y,-x,1/2-z 87 -y,1/2-x,-z 88 3/4+y,3/4+x,1/2-z 89 1/4+y,1/4+x,1/2-z 90 1/4+y,3/4+x,-z 91 3/4+y,1/2-x,3/4+z 92 1/4+y,-x,3/4+z 93 1/4+y,1/2-x,1/4+z 94 1/2-y,3/4+x,3/4+z 95 -y,1/4+x,3/4+z 96 -y,3/4+x,1/4+z 97 1/2-x,1/2-z,1/2-y 98 -x,-z,1/2-y 99 -x,1/2-z,-y 100 -z,-y,1/2-x 101 1/2-z,1/2-y,1/2-x 102 1/2-z,-y,-x 103 3/4+x,3/4+z,1/2-y 104 1/4+x,1/4+z,1/2-y 105 1/4+x,3/4+z,-y 106 1/2-z,3/4+y,3/4+x 107 -z,1/4+y,3/4+x 108 -z,3/4+y,1/4+x 109 3/4+x,1/2-z,3/4+y 110 1/4+x,-z,3/4+y 111 1/4+x,1/2-z,1/4+y 112 3/4+z,3/4+y,1/2-x 113 1/4+z,1/4+y,1/2-x 114 1/4+z,3/4+y,-x 115 1/2-x,3/4+z,3/4+y 116 -x,1/4+z,3/4+y 117 -x,3/4+z,1/4+y 118 3/4+z,1/2-y,3/4+x 119 1/4+z,-y,3/4+x 120 1/4+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 1/2+y,1/2+x,1/2+z 158 y,x,1/2+z 159 y,1/2+x,z 160 1/4-y,1/4-x,1/2+z 161 3/4-y,3/4-x,1/2+z 162 3/4-y,1/4-x,z 163 3/4-y,1/2+x,3/4-z 164 1/4-y,x,3/4-z 165 1/4-y,1/2+x,1/4-z 166 y,1/4-x,3/4-z 167 1/2+y,3/4-x,3/4-z 168 1/2+y,1/4-x,1/4-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 1/4-x,1/4-z,1/2+y 176 3/4-x,3/4-z,1/2+y 177 3/4-x,1/4-z,y 178 z,1/4-y,3/4-x 179 1/2+z,3/4-y,3/4-x 180 1/2+z,1/4-y,1/4-x 181 3/4-x,1/2+z,3/4-y 182 1/4-x,z,3/4-y 183 1/4-x,1/2+z,1/4-y 184 3/4-z,3/4-y,1/2+x 185 1/4-z,1/4-y,1/2+x 186 1/4-z,3/4-y,x 187 x,1/4-z,3/4-y 188 1/2+x,3/4-z,3/4-y 189 1/2+x,1/4-z,1/4-y 190 3/4-z,1/2+y,3/4-x 191 1/4-z,y,3/4-x 192 1/4-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 Zn1 Zn 96 0.25000 0.37574 0.12426 1.0000 Sc1 Sc 64 0.22312 0.52688 0.22312 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 Zn1 Sc1 6.6306 1 0 0 0 91 -1 0 -1 v 192 Zn1 Zn1 9.0787 1 0 0 0 104 0 0 0 v 96 #End of data_0-TOPOS_XICXIS_srd;sqc2948