#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003344.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_2003344 loop_ _publ_author_name 'Freeman, F.' 'Ma, X.-B.' 'Ziller, J. W.' 'Lin, R. I.' _publ_section_title ; Bis(tert-butylsulfonyl) Disulfide ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 661 _journal_page_last 663 _journal_paper_doi 10.1107/S010827019400781X _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C8 H18 O4 S4' _chemical_formula_sum 'C8 H18 O4 S4' _chemical_formula_weight 306.5 _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 IntTabC _cell_angle_alpha 90 _cell_angle_beta 98.13(13) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.392(2) _cell_length_b 5.6940(11) _cell_length_c 19.951(3) _cell_measurement_reflns_used 30 _cell_measurement_temperature 153 _cell_measurement_theta_max 15.0 _cell_measurement_theta_min 10.0 _cell_volume 1393.6(6) _diffrn_measurement_device 'Siemens P3' _diffrn_measurement_method \q-2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.011 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 1858 _diffrn_reflns_theta_max 27.5 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.651 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.46 _exptl_crystal_description Plate _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.17 _refine_diff_density_max 0.46 _refine_diff_density_min -0.32 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.40 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 109 _refine_ls_number_reflns 1398 _refine_ls_R_factor_obs 0.041 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(|F~o~|)+0.0004(|F~o~|)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.045 _reflns_number_observed 1398 _reflns_number_total 1502 _reflns_observed_criterion |F~o~|>2.0\s(|F~o~|) _cod_data_source_file hh1027.cif _cod_data_source_block hh1027a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(|F~o~|)+0.0004(|F~o~|)^2^]' 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~o~|)+0.0004(|F~o~|)^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1393.5(4) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2003344 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S1 .4572(1) .2414(1) .2031(1) .0221(2) S2 .5386(1) .4964(1) .1498(1) .0191(2) O1 .4544(1) .5663(4) .0960(1) .0330(6) O2 .5888(2) .6682(3) .1968(1) .0294(6) C1 .6441(2) .3365(4) .1133(1) .0208(7) C2 .5886(3) .1542(5) .0643(1) .0302(8) C3 .7216(2) .2263(6) .1709(1) .0299(8) C4 .7025(2) .5235(5) .0764(2) .0298(8) H2A .6439(27) .0784(56) .0468(16) .0416(89) H2B .5450(29) .0474(57) .0844(18) .0521(99) H2C .5418(26) .2234(57) .0207(17) .0485(97) H3A .7464(23) .3346(54) .2058(15) .0354(83) H3B .7836(26) .1640(55) .1501(16) .0438(89) H3C .6849(24) .1095(56) .1934(14) .0327(78) H4A .7604(25) .4567(52) .0600(14) .0354(83) H4B .7331(26) .6405(53) .1062(16) .0340(80) H4C .6570(24) .5888(52) .0422(15) .0302(77) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag S(2) S(1) S(1) 103.80(10) yes S(1) S(2) O(2) 109.30(10) yes S(1) S(2) C(1) 106.00(10) yes O(2) S(2) C(1) 109.40(10) yes S(2) C(1) C(3) 108.3(2) yes S(2) C(1) C(4) 105.0(2) yes C(3) C(1) C(4) 110.9(2) yes S(1) S(2) O(1) 102.40(10) yes O(1) S(2) O(2) 119.90(10) yes O(1) S(2) C(1) 108.90(10) yes S(2) C(1) C(2) 108.2(2) yes C(2) C(1) C(3) 112.5(2) yes C(2) C(1) C(4) 111.5(2) yes C(1) C(2) H(2A) 105.7(19) yes H(2A) C(2) H(2B) 111.(3) yes H(2A) C(2) H(2C) 102.(3) yes C(1) C(3) H(3A) 112.9(18) yes H(3A) C(3) H(3B) 111.(3) yes H(3A) C(3) H(3C) 104.(3) yes C(1) C(4) H(4A) 109.4(19) yes H(4A) C(4) H(4B) 105.(3) yes H(4A) C(4) H(4C) 110.(3) yes C(1) C(2) H(2B) 114.(2) yes C(1) C(2) H(2C) 114.9(18) yes H(2B) C(2) H(2C) 108.(3) yes C(1) C(3) H(3B) 105.9(17) yes C(1) C(3) H(3C) 110.5(17) yes H(3B) C(3) H(3C) 113.(3) yes C(1) C(4) H(4B) 111.(2) yes C(1) C(4) H(4C) 111.(2) yes H(4B) C(4) H(4C) 110.(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S(1) S(2) 2.1360(10) yes S(2) O(1) 1.443(2) yes S(2) C(1) 1.827(3) yes C(1) C(3) 1.526(3) yes S(1) S(1') 2.0160(10) yes S(2) O(2) 1.433(2) yes C(1) C(2) 1.522(4) yes C(1) C(4) 1.533(4) yes C(2) H(2A) 0.92(3) yes C(2) H(2C) 1.05(3) yes C(3) H(3B) 0.99(3) yes C(4) H(4A) 0.91(3) yes C(4) H(4C) 0.90(3) yes C(2) H(2B) 0.94(4) yes C(3) H(3A) 0.95(3) yes C(3) H(3C) 0.95(3) yes C(4) H(4B) 0.94(3) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 10804617