#------------------------------------------------------------------------------ #$Date: 2020-01-29 12:08:00 +0200 (Wed, 29 Jan 2020) $ #$Revision: 247343 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/71/1557180.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557180 loop_ _publ_author_name 'Laitinen, Riitta H.' 'Csoban, Katalin' 'Pursiainen, Jouni' 'Huuskonen, Juhani' 'Rissanen, Kari' _publ_section_title ; Synthesis and Characterization of Some New Bipyridyl-Based Multidentate Ligands and Their CuI Complexes ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 462 _journal_page_last 469 _journal_paper_doi 10.3891/acta.chem.scand.51-0462 _journal_volume 51 _journal_year 1997 _chemical_formula_sum 'C20 H26 N4 S2' _chemical_formula_weight 386.58 _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 8 _cell_length_a 8.459(1) _cell_length_b 10.552(2) _cell_length_c 22.823(3) _cell_volume 2037.2(5) _diffrn_ambient_temperature 296 _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 2.56 _exptl_crystal_density_diffrn 1.185 _exptl_crystal_F_000 774 _refine_ls_number_parameters 118 _refine_ls_number_reflns 858 _refine_ls_R_factor_gt 0.034 _refine_ls_wR_factor_gt 0.038 _cod_data_source_file Acta-Chem-Scand-1997-51-462-1.cif _cod_data_source_block 1 _cod_original_cell_volume 2037.2(6) _cod_database_code 1557180 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,z 8 x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S11 S Uiso 0.18770(10) 0.15191(9) 0.21957(4) 1.000 0.0515 . . . . N2 N Uiso -0.3280(3) 0.4650(2) 0.04320(10) 1.000 0.0361 . . . . N8 N Uiso -0.0585(3) 0.3230(2) 0.15170(10) 1.000 0.0353 . . . . C1 C Uiso -0.4750(4) 0.4513(3) 0.02180(10) 1.000 0.0316 . . . . C3 C Uiso -0.2783(4) 0.3834(3) 0.08400(10) 1.000 0.0365 . . . . C4 C Uiso -0.3708(4) 0.2837(3) 0.10350(10) 1.000 0.0381 . . . . C5 C Uiso -0.5199(4) 0.2680(3) 0.08010(10) 1.000 0.0452 . . . . C6 C Uiso -0.5726(4) 0.3533(3) 0.03850(10) 1.000 0.0428 . . . . C7 C Uiso -0.1162(4) 0.4134(3) 0.1078(2) 1.000 0.0486 . . . . C9 C Uiso 0.0024(4) 0.2086(3) 0.12360(10) 1.000 0.0398 . . . . C10 C Uiso 0.0347(4) 0.1066(3) 0.16820(10) 1.000 0.0454 . . . . C12 C Uiso 0.1044(4) 0.3026(3) 0.24030(10) 1.000 0.0475 . . . . C13 C Uiso 0.0622(4) 0.3831(3) 0.18820(10) 1.000 0.0430 . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C10 S11 C12 97.09(15) . . . yes C1 N2 C3 118.4(3) . . . yes C7 N8 C9 110.8(2) . . . yes C7 N8 C13 109.8(2) . . . yes C9 N8 C13 111.2(2) . . . yes N2 C1 C6 122.3(3) . . . yes N2 C1 C1 115.5(3) . . 5_465 yes C1 C1 C6 122.1(3) 5_465 . . no N2 C3 C4 122.4(3) . . . yes N2 C3 C7 113.7(3) . . . yes C4 C3 C7 123.9(3) . . . no C3 C4 C5 118.9(3) . . . no C4 C5 C6 118.9(3) . . . no C1 C6 C5 119.1(3) . . . no N8 C7 C3 114.3(3) . . . yes N8 C9 C10 111.0(2) . . . yes S11 C10 C9 112.2(2) . . . yes S11 C12 C13 112.55(18) . . . yes N8 C13 C12 111.8(3) . . . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S11 C10 1.811(3) . . yes S11 C12 1.802(3) . . yes N2 C1 1.344(4) . . yes N2 C3 1.336(4) . . yes N8 C7 1.467(5) . . yes N8 C9 1.461(4) . . yes N8 C13 1.462(4) . . yes C1 C6 1.377(5) . . no C1 C1 1.492(4) . 5_465 no C3 C4 1.385(4) . . no C3 C7 1.509(5) . . no C4 C5 1.380(5) . . no C5 C6 1.382(4) . . no C9 C10 1.506(4) . . no C12 C13 1.504(4) . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C12 S11 C10 C9 51.6(2) . . . . no C10 S11 C12 C13 -50.8(3) . . . . no C3 N2 C1 C6 -3.0(4) . . . . no C3 N2 C1 C1 177.6(2) . . . 5_465 no C1 N2 C3 C4 2.0(4) . . . . no C1 N2 C3 C7 -175.9(3) . . . . no C9 N8 C7 C3 79.4(3) . . . . no C13 N8 C7 C3 -157.3(3) . . . . no C7 N8 C9 C10 -169.9(3) . . . . no C13 N8 C9 C10 67.6(3) . . . . no C7 N8 C13 C12 170.0(3) . . . . no C9 N8 C13 C12 -67.0(3) . . . . no N2 C1 C6 C5 2.1(4) . . . . no C1 C1 C6 C5 -178.6(3) 5_465 . . . no N2 C1 C1 N2 -180.0(2) . . 5_465 5_465 no N2 C1 C1 C6 -0.6(4) . . 5_465 5_465 no C6 C1 C1 N2 0.6(4) . . 5_465 5_465 no C6 C1 C1 C6 180.0(3) . . 5_465 5_465 no N2 C3 C4 C5 -0.1(4) . . . . no C7 C3 C4 C5 177.6(3) . . . . no N2 C3 C7 N8 -178.7(3) . . . . no C4 C3 C7 N8 3.4(5) . . . . no C3 C4 C5 C6 -0.8(4) . . . . no C4 C5 C6 C1 -0.1(4) . . . . no N8 C9 C10 S11 -63.5(3) . . . . no S11 C12 C13 N8 62.1(3) . . . . no