#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010236.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_2010236 loop_ _publ_author_name 'Sillanp\"a\"a, Reijo' 'Kivek\"as, Raikko' 'Escriche, Lluis' 'Lucena, Natividad' 'Teixidor, Francesc' 'Casab\'o, Jaume' _publ_section_title ; Diethyl 2,2'-[1,3-phenylenebis(methylthio)]dibenzoate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2049 _journal_page_last 2051 _journal_paper_doi 10.1107/S0108270194008401 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C26 H26 O4 S2' _chemical_formula_sum 'C26 H26 O4 S2' _chemical_formula_weight 466.6 _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_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 90.340(10) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 14.502(2) _cell_length_b 10.904(3) _cell_length_c 14.503(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 17.4 _cell_measurement_theta_min 13.2 _cell_volume 2293.3(8) _diffrn_measurement_device 'Rigaku AFC-5S' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.016 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 2238 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% +-0.5 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.251 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.96 _exptl_absorpt_correction_type 'empirical, \y-scan' _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.351 _exptl_crystal_description cubic _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.27 _refine_diff_density_min -0.23 _refine_ls_goodness_of_fit_obs 1.78 _refine_ls_number_parameters 175 _refine_ls_number_reflns 1259 _refine_ls_R_factor_obs 0.052 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.056 _reflns_number_observed 1259 _reflns_number_total 2144 _reflns_observed_criterion I>2\s(I) _cod_data_source_file ab1169.cif _cod_data_source_block ab1169a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/\s^2^(F)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2293.4(7) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2010236 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,1/2+z -x,-y,-z -x,y,1/2-z 1/2+x,1/2+y,z 1/2+x,1/2-y,1/2+z 1/2-x,1/2-y,-z 1/2-x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S(1) .66990(7) .39530(10) .68843(6) O(1) .6261(2) .7092(3) .5028(2) O(2) .6503(2) .6365(3) .6430(2) C(1) .5000 .2337(5) .7500 C(2) .5816(2) .1711(4) .7348(2) C(3) .5814(3) .0439(4) .7347(3) C(4) .5000 -.0181(6) .7500 C(5) .6728(3) .2365(4) .7247(3) C(6) .6414(2) .3873(4) .5693(2) C(7) .6333(3) .2755(4) .5242(3) C(8) .6139(3) .2714(4) .4308(3) C(9) .6016(3) .3768(4) .3803(3) C(10) .6088(3) .4875(4) .4231(3) C(11) .6291(2) .4957(4) .5179(2) C(12) .6364(2) .6175(4) .5627(3) C(13) .6316(4) .8302(5) .5456(4) C(14) .6155(4) .9157(5) .4754(4) H(1) .5000 .326(4) .7500 H(3) .646(2) .000(3) .719(2) H(4) .5000 -.099(5) .7500 H(5A) .703(2) .246(3) .784(3) H(5B) .710(3) .187(3) .685(3) H(7) .645(2) .196(3) .562(2) H(8) .611(3) .198(4) .403(3) H(9) .587(2) .373(3) .318(3) H(10) .604(2) .564(3) .392(2) H(13A) .586(3) .831(4) .600(3) H(13B) .701(3) .845(4) .584(3) H(14A) .6180 .9958 .5006 H(14B) .6614 .9068 .4296 H(14C) .5564 .9013 .4493 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 C(5) S(1) C(6) . 103.9(2) yes C(12) O(1) C(13) . 113.3(3) yes C(2) C(1) C(2) 4_656 120.9(5) yes C(1) C(2) C(3) . 119.4(4) yes C(1) C(2) C(5) . 122.1(4) yes C(3) C(2) C(5) . 118.3(4) yes C(2) C(3) C(4) . 119.5(5) yes C(3) C(4) C(3) 4_656 121.3(6) yes S(1) C(5) C(2) . 117.5(3) yes S(1) C(6) C(7) . 121.3(3) yes S(1) C(6) C(11) . 120.1(3) yes C(7) C(6) C(11) . 118.5(3) yes C(6) C(7) C(8) . 120.4(4) yes C(7) C(8) C(9) . 121.4(4) yes C(8) C(9) C(10) . 119.3(4) yes C(9) C(10) C(11) . 121.1(4) yes C(6) C(11) C(10) . 119.3(3) yes C(6) C(11) C(12) . 120.8(3) yes C(10) C(11) C(12) . 119.9(4) yes O(1) C(12) O(2) . 121.5(4) yes O(1) C(12) C(11) . 112.3(4) yes O(2) C(12) C(11) . 126.3(4) yes O(1) C(13) C(14) . 106.5(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S(1) C(5) . . 1.810(5) yes S(1) C(6) . . 1.776(3) yes O(1) C(12) . . 1.332(5) yes O(1) C(13) . . 1.461(5) yes O(2) C(12) . . 1.198(4) yes C(1) C(2) . . 1.386(4) yes C(2) C(3) . . 1.386(5) yes C(2) C(5) . . 1.510(5) yes C(1) C(2) . 2_656 1.386(4) no C(3) C(4) . . 1.380(5) no C(6) C(7) . . 1.388(5) yes C(6) C(11) . . 1.408(5) yes C(7) C(8) . . 1.384(5) yes C(8) C(9) . . 1.374(6) yes C(9) C(10) . . 1.362(5) yes C(10) C(11) . . 1.407(5) yes C(11) C(12) . . 1.483(5) yes C(13) C(14) . . 1.399(7) 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 _geom_torsion_publ_flag S(1) C(5) C(2) C(1) -23.5(4) no S(1) C(5) C(2) C(3) 160.7(3) no S(1) C(6) C(7) C(8) -178.0(3) no S(1) C(6) C(11) C(10) 178.4(3) no S(1) C(6) C(11) C(12) -2.1(5) no O(1) C(12) C(11) C(6) 177.7(3) no O(1) C(12) C(11) C(10) -2.8(5) no O(2) C(12) O(1) C(13) -1.1(6) no O(2) C(12) C(11) C(6) -2.1(6) no O(2) C(12) C(11) C(10) 177.4(4) no C(1) C(2) C(3) C(4) -0.2(5) no C(2) C(1) C(2) C(3) 0.1(2) no C(2) C(1) C(2) C(5) -175.6(3) no C(2) C(3) C(4) C(3) 0.1(2) no C(2) C(5) S(1) C(6) -73.9(3) no C(4) C(3) C(2) C(5) 175.7(3) no C(5) S(1) C(6) C(7) -4.5(3) no C(5) S(1) C(6) C(11) 177.3(3) no C(6) C(7) C(8) C(9) -0.4(6) no C(6) C(11) C(10) C(9) -0.5(6) no C(7) C(6) C(11) C(10) 0.2(5) no C(7) C(6) C(11) C(12) 179.6(3) no C(7) C(8) C(9) C(10) 0.1(6) no C(8) C(7) C(6) C(11) 0.2(5) no C(8) C(9) C(10) C(11) 0.4(6) no C(9) C(10) C(11) C(12) -180.0(3) no C(11) C(12) O(1) C(13) 179.1(3) no C(12) O(1) C(13) C(14) -177.5(4) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139057408