data_0-TOPOS_VETTIZ_sqc12173 _database_code_CSD VETTIZ _audit_creation_date 9/7/2021 _audit_creation_method ToposPro _chemical_formula_structural sqc12173 _chemical_name_systematic ; catena-(Ironoctakis(\m~6~-7,12-bis(3-hydroxydioxiran-3-yl)-5,5,10,10, 15,15-hexamethyl-10,15-dihydro-5H-diindeno[1,2-a:1',2'-c]fluorene-2-c arboxylato)-dodecakis(\m~2~-hydroxo)-dodeca-iron). ; _chemical_formula_sum 'Fe0 Sc0' _citation_journal_abbrev Chem.-Eur.J. _citation_year 2012 _citation_journal_volume 18 _citation_page_first 16642 _citation_special_details ; Experiment details: Large structure in which program limits have been exceeded. A full set ofcoordinates are available from the deposited CIF. Experiment details: The SQUEEZE/PLATON program has been used to model some disorder.. File: search24.cif. CENTAT: Fe1 Fe2 SIMPLIG: Sc=C36H27O6| ; loop_ _publ_author_name 'Yonghwi KIM' 'Das S.' 'Bhattacharyya S.' 'Soonsang HONG' 'Min GYU KIM' 'Minyoung YOON' 'Naratajan S.' 'Kimoon KIM' _cell_length_a 50.983 _cell_length_b 50.983 _cell_length_c 50.983 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 132518.4 _cell_formula_units_Z 32 _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 64 0.34950 0.15050 0.15050 1.0000 Fe1 Fe 96 0.24017 0.00000 0.20110 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 Fe1 9.2967 1 0 0 0 20 0 0 0 v 192 Sc1 Fe1 9.8284 1 0 0 0 1 0 0 0 v 192 Fe1 Fe1 3.5963 1 0 0 0 113 0 0 0 v 96 #End of data_0-TOPOS_VETTIZ_sqc12173