#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003790.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_2003790 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1995 _journal_volume 51 _journal_page_first 1701 _journal_page_last 1703 _publ_section_title ; 5-tert-Butyl-5-methyl-1,3,2-dioxathiane 2,2-Dioxide ; _chemical_formula_sum 'C8 H16 O4 S' _chemical_formula_weight 208.27 _symmetry_cell_setting 'orthorhombic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 11.6790(10) _cell_length_b 11.3100(10) _cell_length_c 7.8470(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1036.5(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.335 _exptl_crystal_density_meas 1.34 _exptl_crystal_density_method 'flotation in ?' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11 _cell_measurement_theta_max 17 _exptl_absorpt_coefficient_mu 0.295 _cell_measurement_temperature 238(5) _exptl_crystal_description 'transparent rhombic' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.12 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD-4 four-circle' _diffrn_measurement_method '2\q,\w' _exptl_absorpt_correction_type 'empirical (North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.967 _exptl_absorpt_correction_T_max 0.978 _diffrn_reflns_number 1231 _reflns_number_total 1231 _reflns_number_observed 896 _reflns_observed_criterion >2\s(I) _diffrn_reflns_av_R_equivalents 0.0023 _diffrn_reflns_theta_max 24.92 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0248 _refine_ls_wR_factor_obs 0.0570 _refine_ls_wR_factor_all 0.0574 _refine_ls_goodness_of_fit_obs 1.017 _refine_ls_goodness_of_fit_all 1.011 _refine_ls_number_reflns 896 _refine_ls_number_parameters 182 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ;calc w = 1/[\s^2^(F~o~^2^)+(0.0224P)^2^+0.4095P] where P = (F~o~^2^+2F~c~^2^)/3 ; _refine_ls_shift/esd_max -0.158 _refine_diff_density_max 0.096 _refine_diff_density_min -0.129 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.0016 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.0060 'S' 'S' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.1234 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack -0.21(13) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S1 1 0.28028(7) 0.82634(7) 0.94821(11) 0.0482(2) O1 1 0.2139(2) 0.7629(2) 0.8292(3) 0.0702(7) O2 1 0.2611(2) 0.8107(2) 1.1246(3) 0.0663(7) O3 1 0.2699(2) 0.9589(2) 0.9007(3) 0.0492(5) O4 1 0.4073(2) 0.8002(2) 0.9056(3) 0.0511(6) C1 1 0.3514(3) 1.0397(3) 0.9876(5) 0.0448(8) C2 1 0.4746(2) 1.0054(2) 0.9486(4) 0.0397(6) C3 1 0.4907(3) 0.8761(3) 0.9957(5) 0.0506(9) C4 1 0.4962(4) 1.0191(4) 0.7568(5) 0.0661(10) C5 1 0.5582(2) 1.0840(3) 1.0594(5) 0.0485(7) C6 1 0.6827(3) 1.0620(5) 1.0059(7) 0.0754(13) C7 1 0.5314(4) 1.2154(3) 1.0334(6) 0.0632(10) C8 1 0.5481(4) 1.0572(4) 1.2508(5) 0.0644(10) H11 1 0.3325(25) 1.0399(27) 1.0980(42) 0.039(8) H12 1 0.3288(23) 1.1200(25) 0.9403(38) 0.048(8) H31 1 0.5656(30) 0.8445(30) 0.9579(52) 0.081(11) H32 1 0.4844(31) 0.8601(31) 1.1155(47) 0.065(11) H41 1 0.4459(36) 0.9801(33) 0.6788(50) 0.082(13) H42 1 0.5118(47) 1.1030(45) 0.7145(63) 0.121(18) H43 1 0.5789(59) 0.9792(56) 0.7210(86) 0.193(30) H61 1 0.7303(31) 1.1090(33) 1.0675(52) 0.075(12) H62 1 0.7013(35) 1.0936(38) 0.8844(53) 0.086(13) H63 1 0.7060(31) 0.9750(37) 1.0168(53) 0.092(14) H71 1 0.4506(26) 1.2368(27) 1.0834(42) 0.055(10) H72 1 0.5903(30) 1.2648(31) 1.0982(46) 0.068(11) H73 1 0.5356(33) 1.2337(32) 0.9266(52) 0.065(12) H81 1 0.5990(33) 1.1172(35) 1.3152(51) 0.090(13) H82 1 0.4686(42) 1.0736(43) 1.2959(57) 0.108(17) H83 1 0.5835(39) 0.9813(39) 1.2700(63) 0.103(17) 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 0.0456(4) -0.0023(4) -0.0020(4) 0.0450(4) 0.0047(4) 0.0539(4) O1 0.067(2) -0.0197(13) -0.015(2) 0.0608(14) -0.0052(13) 0.083(2) O2 0.069(2) 0.0020(13) 0.0125(12) 0.069(2) 0.0157(12) 0.0605(14) O3 0.0414(10) 0.0028(9) -0.0108(11) 0.0461(11) 0.0071(10) 0.0601(13) O4 0.0473(11) 0.0028(9) 0.0038(11) 0.0410(12) -0.0064(11) 0.0650(15) C1 0.044(2) 0.0016(13) -0.0028(15) 0.042(2) -0.0008(14) 0.049(2) C2 0.0391(14) 0.0029(11) 0.0026(15) 0.0398(14) 0.002(2) 0.0403(15) C3 0.044(2) 0.0060(14) -0.003(2) 0.043(2) 0.001(2) 0.065(3) C4 0.083(3) -0.014(2) 0.007(2) 0.069(3) 0.001(2) 0.046(2) C5 0.046(2) -0.0070(14) -0.001(2) 0.050(2) 0.000(2) 0.049(2) C6 0.043(2) -0.014(2) 0.003(2) 0.081(3) -0.003(3) 0.102(4) C7 0.084(3) -0.007(2) 0.000(3) 0.046(2) -0.003(2) 0.059(3) C8 0.067(2) -0.011(2) -0.014(2) 0.073(3) 0.001(2) 0.053(2) _cod_database_code 2003790