#------------------------------------------------------------------------------ #$Date: 2020-02-04 10:18:40 +0200 (Tue, 04 Feb 2020) $ #$Revision: 247549 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557216.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_1557216 loop_ _publ_author_name 'Laitinen, Riitta H.' 'Losonczi, Judit' 'Pursiainen, Jouni' 'Ahlgren, Markku' _publ_section_title ; X-Ray Crystal Structure of 1,2-Bis[bis(2-methylthiophenyl)phosphino]ethane ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 804 _journal_page_last 806 _journal_paper_doi 10.3891/acta.chem.scand.51-0804 _journal_volume 51 _journal_year 1997 _chemical_formula_sum 'C30 H32 P2 S4' _chemical_formula_weight 582.77 _chemical_name_common ; 1,2-Bis[bis(2-methylthiophenyl)phosphino]ethane ; _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90. _cell_angle_beta 112.95(2) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 13.586(3) _cell_length_b 7.729(2) _cell_length_c 15.570(5) _cell_volume 1505.5(7) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 0.425 _exptl_crystal_density_diffrn 1.286 _exptl_crystal_F_000 612 _refine_ls_goodness_of_fit_ref 1.31 _refine_ls_number_parameters 163 _refine_ls_number_reflns 2954 _refine_ls_R_factor_gt 0.040 _refine_ls_wR_factor_gt 0.056 _cod_data_source_file Acta-Chem-Scand-1997-51-804.cif _cod_data_source_block 1 _cod_original_cell_volume 1505.4(7) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557216 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+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 S1 S Uiso 0.36370(10) 0.14140(10) 0.45540(10) 1.000 0.0460(10) . . . . S2 S Uiso 0.29830(10) 0.01790(10) 0.69250(10) 1.000 0.0630(10) . . . . P P Uiso 0.14700(10) 0.10360(10) 0.48510(10) 1.000 0.0330(10) . . . . C1 C Uiso 0.0063(2) 0.0363(3) 0.45680(10) 1.000 0.0420(10) . . . . C11 C Uiso 0.2428(2) 0.1689(3) 0.35710(10) 1.000 0.0350(10) . . . . C12 C Uiso 0.2411(2) 0.2174(4) 0.2698(2) 1.000 0.0530(10) . . . . C13 C Uiso 0.1459(2) 0.2427(4) 0.1955(2) 1.000 0.0640(10) . . . . C14 C Uiso 0.0500(2) 0.2185(4) 0.2049(2) 1.000 0.0630(10) . . . . C15 C Uiso 0.0504(2) 0.1664(3) 0.2904(2) 1.000 0.0500(10) . . . . C16 C Uiso 0.1458(2) 0.1409(3) 0.36810(10) 1.000 0.0340(10) . . . . C17 C Uiso 0.4609(2) 0.2438(6) 0.4218(2) 1.000 0.098(2) . . . . C21 C Uiso 0.2729(2) -0.1510(3) 0.6091(2) 1.000 0.0400(10) . . . . C22 C Uiso 0.3113(2) -0.3197(3) 0.6326(2) 1.000 0.0570(10) . . . . C23 C Uiso 0.2870(2) -0.4461(3) 0.5651(2) 1.000 0.0680(10) . . . . C24 C Uiso 0.2273(3) -0.4086(3) 0.4730(2) 1.000 0.0660(10) . . . . C25 C Uiso 0.1872(2) -0.2418(3) 0.4481(2) 1.000 0.0480(10) . . . . C26 C Uiso 0.2087(2) -0.1124(2) 0.51550(10) 1.000 0.0340(10) . . . . C27 C Uiso 0.3882(3) -0.0770(5) 0.7996(2) 1.000 0.0860(10) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 ' 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 C11 S1 C17 103.70(14) . . . yes C21 S2 C27 104.27(15) . . . yes C1 P C16 101.41(12) . . . yes C1 P C26 97.46(12) . . . yes C16 P C26 102.93(11) . . . yes P C1 C1 110.59(15) . . 3_556 yes S1 C11 C12 122.0(2) . . . yes S1 C11 C16 118.24(13) . . . yes C12 C11 C16 119.7(2) . . . no C11 C12 C13 120.6(3) . . . no C12 C13 C14 120.7(3) . . . no C13 C14 C15 119.4(3) . . . no C14 C15 C16 121.7(3) . . . no P C16 C11 119.79(14) . . . yes P C16 C15 121.7(2) . . . yes C11 C16 C15 117.88(18) . . . no S2 C21 C22 123.2(2) . . . yes S2 C21 C26 117.77(17) . . . yes C22 C21 C26 119.1(2) . . . no C21 C22 C23 120.5(3) . . . no C22 C23 C24 121.0(2) . . . no C23 C24 C25 119.5(2) . . . no C24 C25 C26 120.6(2) . . . no P C26 C21 119.56(14) . . . yes P C26 C25 120.97(16) . . . yes C21 C26 C25 119.34(19) . . . no 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 S1 C11 1.768(3) . . yes S1 C17 1.784(4) . . yes S2 C21 1.778(3) . . yes S2 C27 1.795(4) . . yes P C1 1.861(3) . . yes P C16 1.838(2) . . yes P C26 1.845(2) . . yes C1 C1 1.528(3) . 3_556 no C11 C12 1.402(3) . . no C11 C16 1.410(4) . . no C12 C13 1.372(4) . . no C13 C14 1.379(4) . . no C14 C15 1.389(4) . . no C15 C16 1.400(4) . . no C21 C22 1.399(3) . . no C21 C26 1.408(3) . . no C22 C23 1.378(4) . . no C23 C24 1.375(4) . . no C24 C25 1.394(4) . . no C25 C26 1.396(3) . . 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 C17 S1 C11 C12 15.3(3) . . . . no C17 S1 C11 C16 -164.6(2) . . . . no C27 S2 C21 C22 5.3(3) . . . . no C27 S2 C21 C26 -176.4(2) . . . . no C16 P C1 C1 168.78(16) . . . 3_556 no C26 P C1 C1 63.91(17) . . . 3_556 no C1 P C16 C11 -170.18(19) . . . . no C1 P C16 C15 18.9(2) . . . . no C26 P C16 C11 -69.7(2) . . . . no C26 P C16 C15 119.4(2) . . . . no C1 P C26 C21 -109.4(2) . . . . no C1 P C26 C25 66.5(2) . . . . no C16 P C26 C21 147.0(2) . . . . no C16 P C26 C25 -37.1(3) . . . . no P C1 C1 P 179.98(15) . . 3_556 3_556 no S1 C11 C12 C13 -178.1(2) . . . . no C16 C11 C12 C13 1.9(4) . . . . no S1 C11 C16 P 7.4(3) . . . . no S1 C11 C16 C15 178.72(18) . . . . no C12 C11 C16 P -172.5(2) . . . . no C12 C11 C16 C15 -1.2(3) . . . . no C11 C12 C13 C14 -0.9(5) . . . . no C12 C13 C14 C15 -0.6(5) . . . . no C13 C14 C15 C16 1.3(4) . . . . no C14 C15 C16 P 170.8(2) . . . . no C14 C15 C16 C11 -0.4(4) . . . . no S2 C21 C22 C23 178.6(2) . . . . no C26 C21 C22 C23 0.2(4) . . . . no S2 C21 C26 P -4.2(3) . . . . no S2 C21 C26 C25 179.9(2) . . . . no C22 C21 C26 P 174.3(2) . . . . no C22 C21 C26 C25 -1.7(4) . . . . no C21 C22 C23 C24 1.9(5) . . . . no C22 C23 C24 C25 -2.6(5) . . . . no C23 C24 C25 C26 1.1(5) . . . . no C24 C25 C26 P -174.9(3) . . . . no C24 C25 C26 C21 1.0(4) . . . . no