#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/22/2202260.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2202260 loop_ _publ_author_name 'Deng, Shun-Liu' 'Long, La-Sheng' 'Xie, Su-Yuan' 'Huang, Rong-Bin' 'Zheng, Lan-Sun' 'Ng, Seik Weng' _publ_section_title ; Bis(pentachlorophenyl) disulfide ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o843 _journal_page_last o844 _journal_paper_doi 10.1107/S1600536803010390 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac 'C12 Cl10 S2' _chemical_formula_moiety 'C12 Cl10 S2' _chemical_formula_sum 'C12 Cl10 S2' _chemical_formula_weight 562.74 _chemical_name_systematic ; Bis(pentachlorophenyl) disulfide ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 111.120(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 15.188(4) _cell_length_b 8.685(3) _cell_length_c 14.645(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 15.0 _cell_measurement_theta_min 13.0 _cell_volume 1802.0(9) _computing_cell_refinement 'CAD-4 software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1988)' _computing_data_reduction 'XCAD4 (Harms, 1997)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 1.00 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_av_sigmaI/netI 0.044 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 3538 _diffrn_reflns_theta_full 26.0 _diffrn_reflns_theta_max 26.0 _diffrn_reflns_theta_min 2.8 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 1.77 _exptl_absorpt_correction_T_max 0.767 _exptl_absorpt_correction_T_min 0.459 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '\y scan (North et al., 1968)' _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 2.074 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 1096 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.43 _refine_diff_density_min -0.32 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 109 _refine_ls_number_reflns 1774 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.075 _refine_ls_R_factor_all 0.045 _refine_ls_R_factor_gt 0.036 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0476P)^2^+1.1173P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.095 _refine_ls_wR_factor_ref 0.099 _reflns_number_gt 1469 _reflns_number_total 1774 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ya6161.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 1802.1(8) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2202260 _cod_database_fobs_code 2202260 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cl1 0.53200(10) 0.86840(10) 0.12690(10) 0.0474(2) Uani d . 1 . . Cl Cl2 0.39230(10) 1.13760(10) 0.10120(10) 0.0560(3) Uani d . 1 . . Cl Cl3 0.18790(10) 1.07370(10) 0.08950(10) 0.0547(3) Uani d . 1 . . Cl Cl4 0.12720(10) 0.74270(10) 0.12030(10) 0.0476(2) Uani d . 1 . . Cl Cl5 0.26860(10) 0.47360(10) 0.15540(10) 0.0451(2) Uani d . 1 . . Cl S1 0.47980(10) 0.53190(10) 0.17480(10) 0.0421(2) Uani d . 1 . . S C1 0.3955(2) 0.6824(3) 0.1443(2) 0.0318(6) Uani d . 1 . . C C2 0.4210(2) 0.8316(3) 0.1283(2) 0.0344(6) Uani d . 1 . . C C3 0.3582(2) 0.9531(3) 0.1128(2) 0.0351(7) Uani d . 1 . . C C4 0.2668(2) 0.9252(3) 0.1107(2) 0.0359(7) Uani d . 1 . . C C5 0.2397(2) 0.7770(3) 0.1239(2) 0.0316(6) Uani d . 1 . . C C6 0.3033(2) 0.6567(3) 0.1404(2) 0.0317(6) Uani d . 1 . . C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl1 0.0323(4) 0.0505(5) 0.0628(6) -0.0076(3) 0.0214(4) 0.0030(4) Cl2 0.0584(5) 0.0324(4) 0.0817(7) -0.0042(3) 0.0307(5) 0.0109(4) Cl3 0.0510(5) 0.0423(5) 0.0751(6) 0.0179(4) 0.0281(5) 0.0133(4) Cl4 0.0301(4) 0.0510(5) 0.0665(6) -0.0022(3) 0.0233(4) -0.0025(4) Cl5 0.0410(4) 0.0313(4) 0.0638(5) -0.0067(3) 0.0200(4) 0.0021(4) S1 0.0317(4) 0.0335(4) 0.0589(5) 0.0032(3) 0.0137(4) -0.0085(3) C1 0.0300(10) 0.0310(10) 0.036(2) 0.0030(10) 0.0120(10) -0.0010(10) C2 0.0290(10) 0.039(2) 0.036(2) -0.0040(10) 0.0130(10) -0.0030(10) C3 0.039(2) 0.0300(10) 0.038(2) -0.0050(10) 0.0140(10) 0.0010(10) C4 0.038(2) 0.034(2) 0.037(2) 0.0080(10) 0.0160(10) 0.0030(10) C5 0.0240(10) 0.0360(10) 0.036(2) -0.0010(10) 0.0110(10) -0.0010(10) C6 0.033(2) 0.0290(10) 0.033(2) -0.0040(10) 0.0100(10) -0.0020(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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 S1 S1 6_656 100.30(10) yes C2 C1 C6 . 118.4(3) yes C2 C1 S1 . 120.5(2) yes C6 C1 S1 . 121.0(2) yes C3 C2 C1 . 121.1(3) yes C3 C2 Cl1 . 118.4(2) yes C1 C2 Cl1 . 120.4(2) yes C2 C3 C4 . 119.5(3) yes C2 C3 Cl2 . 120.9(2) yes C4 C3 Cl2 . 119.6(2) yes C5 C4 C3 . 120.0(3) yes C5 C4 Cl3 . 120.1(2) yes C3 C4 Cl3 . 119.9(2) yes C6 C5 C4 . 120.1(3) yes C6 C5 Cl4 . 119.9(2) yes C4 C5 Cl4 . 119.9(2) yes C5 C6 C1 . 120.8(3) yes C5 C6 Cl5 . 119.7(2) yes C1 C6 Cl5 . 119.5(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cl1 C2 . 1.722(3) yes Cl2 C3 . 1.712(3) yes Cl3 C4 . 1.710(3) yes Cl4 C5 . 1.717(3) yes Cl5 C6 . 1.715(3) yes S1 C1 . 1.771(3) yes S1 S1 6_656 2.063(2) yes C1 C2 . 1.397(4) yes C1 C6 . 1.398(4) yes C2 C3 . 1.385(4) yes C3 C4 . 1.398(4) yes C4 C5 . 1.386(4) yes C5 C6 . 1.384(4) yes 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_site_symmetry_1 _geom_torsion _geom_torsion_publ_flag S1 S1 C1 C2 6_656 96.5(3) no S1 S1 C1 C6 6_656 -80.5(3) no C6 C1 C2 C3 . 2.6(5) no S1 C1 C2 C3 . -174.4(2) no C6 C1 C2 Cl1 . -177.1(2) no S1 C1 C2 Cl1 . 5.9(4) no C1 C2 C3 C4 . -1.7(5) no Cl1 C2 C3 C4 . 178.1(2) no C1 C2 C3 Cl2 . 175.7(2) no Cl1 C2 C3 Cl2 . -4.5(4) no C2 C3 C4 C5 . -0.1(5) no Cl2 C3 C4 C5 . -177.4(2) no C2 C3 C4 Cl3 . -178.9(2) no Cl2 C3 C4 Cl3 . 3.7(4) no C3 C4 C5 C6 . 0.8(5) no Cl3 C4 C5 C6 . 179.6(2) no C3 C4 C5 Cl4 . -179.5(2) no Cl3 C4 C5 Cl4 . -0.7(4) no C4 C5 C6 C1 . 0.2(5) no Cl4 C5 C6 C1 . -179.5(2) no C4 C5 C6 Cl5 . -179.3(2) no Cl4 C5 C6 Cl5 . 0.9(4) no C2 C1 C6 C5 . -1.9(4) no S1 C1 C6 C5 . 175.1(2) no C2 C1 C6 Cl5 . 177.6(2) no S1 C1 C6 Cl5 . -5.4(4) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 89716