data_0-TOPOS_MONXIY_bor;sqc975 _database_code_CSD MONXIY _audit_creation_date 9/7/2021 _audit_creation_method ToposPro _chemical_formula_structural bor;sqc975 _chemical_name_systematic ; catena-[tris(\m~4~-6-amino-9-propyl-9H-purine-8-thiolato)-chloro-tetr a-copper]. ; _chemical_formula_sum 'Ti0 Sc0' _citation_journal_abbrev Chem.-Eur.J. _citation_year 2014 _citation_special_details ; Experiment details: We calculate 62.49% void space in the structure. File: search24.cif. CENTAT: none SIMPLIG: Sc=C32H40N20S4Cu4 Ti=ClC u| ; loop_ _publ_author_name 'Venkatesh V.' 'Pachfule P.' 'Banerjee R.' 'Verma S.' _cell_length_a 38.493 _cell_length_b 38.493 _cell_length_c 38.493 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 57035.5 _cell_formula_units_Z 8 _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 Sc1 Sc 24 0.75000 0.75000 0.00000 1.0000 Ti1 Ti 32 0.66094 0.66094 0.83906 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 7.8666 1 0 0 0 1 0 0 -1 v 96 #End of data_0-TOPOS_MONXIY_bor;sqc975