#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003342.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_2003342 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 772 _journal_page_last 775 _publ_section_title ; 2-(2,6-Difluorophenyl)-1,3-dithiane and 2-(2,6-Difluorophenyl)-1,3-dithiane-1,1,3,3-tetraoxide, The Role of Oxidation in Locking a Molecular Conformation ; _chemical_formula_moiety ' C10 H10 F2 S2 ' _chemical_formula_sum ' C10 H10 F2 S2 ' _chemical_formula_structural ' C10 H10 F2 S2 ' _chemical_formula_weight 232.31 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' -x,-y,-z _symmetry_space_group_name_H-M 'P -1' _cell_length_a 5.294(2) _cell_length_b 7.718(2) _cell_length_c 13.274(4) _cell_angle_alpha 83.57(2) _cell_angle_beta 84.65(2) _cell_angle_gamma 74.94(2) _cell_volume 519.3(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.485 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 20.1 _cell_measurement_theta_max 28.3 _exptl_absorpt_coefficient_mu 0.48 _cell_measurement_temperature 296 _exptl_crystal_description 'plate' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' _chemical_compound_source 'Synthesized at UMIST' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_t_min ? _exptl_absorpt_correction_t_max ? _diffrn_reflns_number 3673 _reflns_number_total 1834 _reflns_number_observed 1501 _reflns_observed_criterion 'I>3s(I)' _diffrn_reflns_av_R_equivalents 0.02 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'not significant' _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0297 _refine_ls_wR_factor_obs 0.0343 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 2.159 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 1501 _refine_ls_number_parameters 168 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme 'sigma; default TEXSAN' _refine_ls_shift/esd_max 0.065 _refine_diff_density_max 0.28 _refine_diff_density_min -0.24 _refine_ls_extinction_method 'Zachariasen Type 2, Gaussian isotropic' _refine_ls_extinction_coef 111E-7(1) loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 'International Tables' 0.002 0.002 H 'International Tables' 0.000 0.000 F 'International Tables' 0.014 0.010 S 'International Tables' 0.110 0.124 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; ; MSC/AFC Diffractometer Control Software ; ; TEXSAN PROCESS (Molecular Structure Corporation, 1985) ; ; TEXSAN LS (Molecular Structure Corporation, 1985) ; ; TEXSAN FINISH (Molecular Structure Corporation, 1985) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S1 0.55260(10) 0.19834(6) 0.78362(4) 0.0514(3) C2 0.5278(3) 0.4215(2) 0.7191(1) 0.038(1) S3 0.80223(9) 0.43273(6) 0.62734(4) 0.0458(3) C4 0.7498(5) 0.2792(3) 0.5426(2) 0.051(1) C5 0.7573(4) 0.0911(3) 0.5918(2) 0.049(1) C6 0.5404(4) 0.0833(3) 0.6740(2) 0.054(1) C11 0.4890(3) 0.5594(2) 0.7944(1) 0.036(1) C12 0.2657(3) 0.7022(2) 0.7959(1) 0.041(1) C13 0.2130(4) 0.8307(3) 0.8640(2) 0.051(1) C14 0.3905(5) 0.8183(3) 0.9355(2) 0.057(1) C15 0.6155(5) 0.6827(3) 0.9375(2) 0.056(1) C16 0.6605(4) 0.5578(3) 0.8672(2) 0.046(1) F12 0.0919(2) 0.7154(2) 0.72535(9) 0.055(1) F16 0.8846(2) 0.4234(2) 0.86959(10) 0.066(1) H2 0.383(4) 0.446(2) 0.679(1) 0.044(5) H4A 0.593(5) 0.325(3) 0.514(2) 0.070(7) H4B 0.884(5) 0.274(3) 0.493(2) 0.066(7) H5A 0.736(4) 0.016(3) 0.543(2) 0.057(6) H5B 0.920(4) 0.038(3) 0.625(2) 0.057(6) H6A 0.378(5) 0.132(3) 0.648(2) 0.065(7) H6B 0.558(4) -0.040(3) 0.699(2) 0.070(7) H13 0.061(5) 0.921(3) 0.855(2) 0.076(8) H14 0.342(4) 0.912(3) 0.982(2) 0.080(7) H15 0.732(4) 0.665(3) 0.984(2) 0.056(6) 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 S1 0.0657(3) -0.0167(2) 0.0101(2) 0.0399(3) -0.0021(2) 0.0474(3) C2 0.0319(9) -0.0067(7) -0.0042(8) 0.0373(9) -0.0018(8) 0.0436(10) S3 0.0465(3) -0.0161(2) 0.0043(2) 0.0474(3) -0.0011(2) 0.0438(3) C4 0.056(1) -0.0066(10) 0.000(1) 0.052(1) -0.0055(9) 0.041(1) C5 0.050(1) -0.0065(9) 0.0026(10) 0.044(1) -0.0116(9) 0.052(1) C6 0.056(1) -0.016(1) 0.010(1) 0.043(1) -0.0141(10) 0.065(1) C11 0.0366(9) -0.0136(8) -0.0012(7) 0.0377(9) -0.0010(7) 0.0382(9) C12 0.0430(10) -0.0135(8) -0.0013(9) 0.0384(9) -0.0018(8) 0.045(1) C13 0.055(1) -0.0146(10) 0.007(1) 0.043(1) -0.0084(9) 0.057(1) C14 0.076(2) -0.034(1) 0.012(1) 0.055(1) -0.0174(10) 0.053(1) C15 0.063(1) -0.038(1) -0.009(1) 0.073(1) -0.006(1) 0.046(1) C16 0.042(1) -0.0170(9) -0.0061(9) 0.053(1) 0.0011(9) 0.048(1) F12 0.0503(7) 0.0014(5) -0.0176(6) 0.0502(6) -0.0073(5) 0.0622(7) F16 0.0498(7) -0.0078(6) -0.0223(6) 0.0769(8) -0.0074(7) 0.0726(8)