data_2000500 _journal_name_full 'Acta Cryst.' _journal_year 1992 _journal_volume C48 _journal_page_first 2092 _journal_page_last 2094 _publ_section_title ; endo-2-Phenyl-exo-3,4,5-trithiatricyclo[5.2.1.0^2,6^]decane exo-4-Oxide ; loop_ _publ_author_name ' William H. Watson' _chemical_formula_sum 'C13 H14 O S3' _chemical_formula_weight 282.42 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_space_group_name_Hall ? 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 14.232(3) _cell_length_b 5.9730(10) _cell_length_c 14.980(2) _cell_angle_alpha 90 _cell_angle_beta 93.520(10) _cell_angle_gamma 90 _cell_volume 1270.8(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11.57 _cell_measurement_theta_max 14.46 _cell_measurement_temperature 295 _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.09 _exptl_crystal_density_diffrn 1.48 _exptl_crystal_density_meas ? _exptl_crystal_F_000 592.00 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_correction_T_min 0.761 _exptl_absorpt_correction_T_max 0.930 _diffrn_ambient_temperature 295 _diffrn_radiation_type ; MoK\a radiation, graphite monochromator ; _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'x-ray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'R3M/\m update of Syntex P2~1~' _diffrn_measurement_method '\w' _diffrn_reflns_number 4103 _diffrn_reflns_av_R_equivalents 0.008 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_min 3.0 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -3 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_reduction_process ? _diffrn_standards_number 2 _diffrn_standards_interval_count 100 _diffrn_standards_decay_% <+-2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 8 0 0 0 -1 -6 _reflns_number_total 2922 _reflns_number_observed 2551 _reflns_observed_criterion 'I >= 3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_matrix_type block-cascade _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_obs 0.0346 _refine_ls_wR_factor_all 0.0394 _refine_ls_wR_factor_obs 0.0388 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.737 _refine_ls_number_reflns 2551 _refine_ls_number_parameters 211 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme 'w = [\s^2^(F~o~) + 0.00014F~o~^2^]^-1^ ' _refine_ls_shift/esd_max 0.008 _refine_ls_shift/esd_mean 0.001 _refine_diff_density_max 0.39 _refine_diff_density_min -0.35 _refine_ls_extinction_method ; F~corr~ = F~c~/[1+2.6(2) x 10^-7^F~c~^2^/sin^2^ \q]^1/4^ ; _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.002 0.002 'International Tables' H 0.000 0.000 'International Tables' O 0.008 0.006 'International Tables' S 0.00? 0.00? 'International Tables' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom S1 -0.25370(10) 0.17740(10) 0.38500(10) 0.0360(10) Uani ? ? S2 -0.20580(10) 0.48760(10) 0.34230(10) 0.0380(10) Uani ? ? S3 -0.13720(10) 0.55690(10) 0.46660(10) 0.0330(10) Uani ? ? O1 -0.28440(10) 0.6423(2) 0.32140(10) 0.0520(10) Uani ? ? C1 -0.26950(10) 0.5517(3) 0.59810(10) 0.0360(10) Uani ? ? C2 -0.3154(2) 0.4154(4) 0.67120(10) 0.0480(10) Uani ? ? C3 -0.3874(2) 0.2665(5) 0.6180(2) 0.0600(10) Uani ? ? C4 -0.37050(10) 0.3267(4) 0.52070(10) 0.0460(10) Uani ? ? C5 -0.27290(10) 0.2297(3) 0.50150(10) 0.0310(10) Uani ? ? C6 -0.20170(10) 0.3966(3) 0.54970(10) 0.0270(10) Uani ? ? C7 -0.35140(10) 0.5769(4) 0.52790(10) 0.0470(10) Uani ? ? C8 -0.12310(10) 0.2923(3) 0.60840(10) 0.0270(10) Uani ? ? C9 -0.08220(10) 0.4078(3) 0.68140(10) 0.0350(10) Uani ? ? C10 -0.00690(10) 0.3165(4) 0.73210(10) 0.0440(10) ? ? ? C11 0.02870(10) 0.1117(4) 0.71080(10) 0.0470(10) ? ? ? C12 -0.00990(10) -0.0028(4) 0.6382(2) 0.0440(10) ? ? ? C13 -0.08520(10) 0.0862(3) 0.58700(10) 0.0350(10) ? ? ? H1 -0.2390(10) 0.679(3) 0.6180(10) 0.035(5) Uani ? ? H2A -0.272(2) 0.323(4) 0.707(2) 0.065(7) Uani ? ? H2B -0.346(2) 0.509(4) 0.712(2) 0.058(7) Uani ? ? H3A -0.378(2) 0.107(4) 0.625(2) 0.065(7) Uani ? ? H3B -0.457(2) 0.304(4) 0.632(2) 0.085(8) Uani ? ? H4 -0.4190(10) 0.283(3) 0.4750(10) 0.045(5) Uani ? ? H5 -0.2630(10) 0.086(3) 0.5260(10) 0.032(5) Uani ? ? H7A -0.336(2) 0.642(4) 0.4720(10) 0.047(6) Uani ? ? H7B -0.406(2) 0.645(3) 0.5510(10) 0.057(6) Uani ? ? H9 -0.1060(10) 0.552(4) 0.6930(10) 0.041(5) Uani ? ? H10 0.0200(10) 0.404(4) 0.7810(10) 0.051(6) Uani ? ? H11 0.075(2) 0.054(4) 0.741(2) 0.063(7) Uani ? ? H12 0.0140(10) -0.146(4) 0.6240(10) 0.045(6) Uani ? ? H13 -0.1080(10) 0.014(3) 0.5360(10) 0.041(5) ? ? ?