#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003742.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_2003742 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1995 _journal_volume 51 _journal_page_first 1648 _journal_page_last 1651 _publ_section_title ; Bis(phenylsulfonyl)methane, (PhSO~2~)~2~CH~2~, and Dibromobis(phenylsulfonyl)methane, (PhSO~2~)~2~CBr~2~ ; _chemical_formula_sum 'C13 H12 O4 S2' _[local]_cod_chemical_formula_sum_orig 'C13 H12 O4 S2 ' _chemical_formula_weight 296.36 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 5.824(6) _cell_length_b 23.038(3) _cell_length_c 10.589(5) _cell_angle_alpha 90 _cell_angle_beta 103.59(5) _cell_angle_gamma 90 _cell_volume 1381(1) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.425 _exptl_crystal_density_meas ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _cell_measurement_reflns_used 19 _cell_measurement_theta_min 13.9 _cell_measurement_theta_max 19.1 _exptl_absorpt_coefficient_mu 0.391 _cell_measurement_temperature 293.2 _exptl_crystal_description 'needle' _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_colour 'colourless' _chemical_compound_source ' synthesized by authors' _diffrn_measurement_device 'AFC7S' _diffrn_measurement_method '\w/2\q scans' _exptl_absorpt_correction_type ;\y scan (North, Phillips & Mathews, 1968) ; _exptl_absorpt_correction_T_min 0.928 _exptl_absorpt_correction_T_max 1.000 _diffrn_reflns_number 2557 _reflns_number_total 2302 _reflns_number_observed 1782 _reflns_observed_criterion 'I>=3\sI' _diffrn_reflns_av_R_equivalents 0.0112 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.05 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0330 _refine_ls_wR_factor_obs 0.0450 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 1.950 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 1782 _refine_ls_number_parameters 173 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme sigma _refine_ls_shift/esd_max 0.0010 _refine_diff_density_max 0.25 _refine_diff_density_min -0.25 _refine_ls_extinction_method ;type II, Gaussian, isotropic (Zachariasen, 1967) ; _refine_ls_extinction_coef 18.2 loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 'International Tables' 0.003 0.002 H 'International Tables' 0.000 0.000 S 'International Tables' 0.125 0.123 O 'International Tables' 0.011 0.006 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S(1) 0.3077(1) 0.06592(3) 0.63616(6) 0.0391 S(2) 0.3806(1) 0.11093(3) 0.38052(6) 0.0458 O(11) 0.1473(3) 0.02780(8) 0.6793(2) 0.0526 O(12) 0.5565(3) 0.05471(8) 0.6749(2) 0.0532 O(21) 0.6205(3) 0.0917(1) 0.4028(2) 0.0661 O(22) 0.3341(4) 0.16910(8) 0.4142(2) 0.0699 C(1) 0.2222(4) 0.0634(1) 0.4628(2) 0.0395 C(11) 0.2545(5) 0.1372(1) 0.6812(2) 0.0427 C(12) 0.0286(5) 0.1596(1) 0.6476(3) 0.0629 C(13) -0.0081(7) 0.2151(2) 0.6892(5) 0.0974 C(14) 0.1781(9) 0.2455(2) 0.7657(5) 0.1113 C(15) 0.4003(8) 0.2223(2) 0.7985(4) 0.0984 C(16) 0.4414(5) 0.1679(1) 0.7552(3) 0.0628 C(21) 0.2414(5) 0.0988(1) 0.2164(2) 0.0466 C(22) 0.0223(7) 0.1211(2) 0.1685(3) 0.0985 C(23) -0.0885(7) 0.1116(2) 0.0389(4) 0.1182 C(24) 0.0252(7) 0.0820(2) -0.0394(3) 0.0815 C(25) 0.2432(7) 0.0597(1) 0.0102(3) 0.0742 C(26) 0.3539(6) 0.0673(1) 0.1398(3) 0.0606 H(11) 0.2443 0.0238 0.4371 0.0486 H(12) 0.0574 0.0718 0.4367 0.0486 H(121) -0.1008 0.1374 0.5978 0.0743 H(131) -0.1628 0.2326 0.6635 0.1159 H(141) 0.1520 0.2838 0.7981 0.1269 H(151) 0.5290 0.2442 0.8519 0.1164 H(161) 0.5968 0.1512 0.7763 0.0757 H(221) -0.0533 0.1454 0.2233 0.1162 H(231) -0.2483 0.1247 0.0028 0.1297 H(241) -0.0509 0.0766 -0.1288 0.0980 H(251) 0.3183 0.0374 -0.0444 0.0886 H(261) 0.5122 0.0519 0.1739 0.0729 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 S(1) 0.0410(4) -0.0027(3) 0.0073(3) 0.0418(4) -0.0026(3) 0.0337(3) S(2) 0.0467(4) -0.0096(3) 0.0139(3) 0.0550(4) -0.0046(3) 0.0375(4) O(11) 0.065(1) -0.0155(9) 0.0199(9) 0.050(1) -0.0006(8) 0.046(1) O(12) 0.042(1) 0.0075(9) -0.0005(9) 0.064(1) 0.0003(9) 0.049(1) O(21) 0.037(1) -0.011(1) 0.0101(9) 0.111(2) -0.007(1) 0.050(1) O(22) 0.109(2) -0.013(1) 0.036(1) 0.050(1) -0.0051(10) 0.059(1) C(1) 0.039(1) -0.006(1) 0.008(1) 0.045(1) -0.006(1) 0.034(1) C(11) 0.046(2) -0.004(1) 0.019(1) 0.045(1) -0.007(1) 0.041(1) C(12) 0.054(2) -0.001(1) 0.030(2) 0.057(2) -0.009(2) 0.085(2) C(13) 0.085(3) 0.010(2) 0.077(3) 0.066(2) -0.011(2) 0.165(4) C(14) 0.125(4) -0.021(2) 0.101(4) 0.060(2) -0.050(3) 0.181(5) C(15) 0.106(3) -0.035(2) 0.048(3) 0.080(3) -0.055(2) 0.120(3) C(16) 0.063(2) -0.015(2) 0.017(2) 0.064(2) -0.021(2) 0.062(2) C(21) 0.047(2) 0.000(1) 0.013(1) 0.062(2) 0.002(1) 0.033(1) C(22) 0.073(2) 0.053(3) 0.014(2) 0.172(4) -0.001(2) 0.050(2) C(23) 0.068(2) 0.040(3) 0.004(2) 0.229(6) 0.012(3) 0.053(2) C(24) 0.079(3) -0.007(2) 0.009(2) 0.127(3) 0.003(2) 0.036(2) C(25) 0.098(3) 0.012(2) 0.017(2) 0.085(2) -0.004(2) 0.040(2) C(26) 0.069(2) 0.015(2) 0.015(1) 0.069(2) 0.002(1) 0.045(2) _cod_database_code 2003742