data_2003547 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1099 _journal_page_last 1102 _publ_section_title ; trans-Dichlorobis(7-thiabicyclo[2.2.1]heptane)palladium(II) and trans-Dichlorobis(7-thiabicyclo[2.2.1]heptane)platinum(II) ; _chemical_formula_sum 'C12 H20 Cl2 Pd S2' _chemical_formula_weight 405.72 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 6.815(1) _cell_length_b 17.967(2) _cell_length_c 6.223(1) _cell_angle_alpha 98.52(1) _cell_angle_beta 98.69(1) _cell_angle_gamma 84.52(1) _cell_volume 742.9(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.814 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15 _cell_measurement_theta_max 20 _exptl_absorpt_coefficient_mu 1.866 _cell_measurement_temperature 295(1) _exptl_crystal_description 'prismatic' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _exptl_crystal_size_rad ? _exptl_crystal_colour 'orange' _chemical_compound_source ? _diffrn_measurement_device 'Rigaku AFC-5S' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'empirical via 3 \y scans (North, Phillips &' _exptl_absorpt_correction_T_min 0.948 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 2879 _reflns_number_total 2633 _reflns_number_observed 2240 _reflns_observed_criterion I>3\s(I) _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 180 _diffrn_standards_decay_% 1.05 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.044 _refine_ls_wR_factor_obs 0.059 _refine_ls_goodness_of_fit_obs 2.81 _refine_ls_number_reflns 2240 _refine_ls_number_parameters 157 _refine_ls_hydrogen_treatment 'H atoms riding with C---H = 0.95\%A' _refine_ls_weighting_scheme 'w = 1/\s^2^(F)' _refine_ls_shift/esd_max 0.01 _refine_diff_density_max 0.74 _refine_diff_density_min -1.07 _refine_ls_extinction_method 'secondary' _refine_ls_extinction_coef 3.765E-7 _atom_type_scat_source 'IntTabIV' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Pd(1) 0 0 0 1.61(2) Pd(2) -0.5 -0.5 -0.5 1.61(2) Cl(1) 0.2435(3) 0.0835(1) 0.1170(4) 2.85(5) Cl(2) -0.3327(3) -0.5739(1) -0.2490(4) 3.07(5) S(1) -0.2294(3) 0.1028(1) -0.0309(3) 1.89(4) S(2) -0.7818(3) -0.5623(1) -0.5121(4) 1.86(4) C(1) -0.4049(12) 0.0863(5) -0.2837(13) 1.9(2) C(2) -0.2699(13) 0.0652(5) -0.4633(13) 2.4(2) C(3) -0.0999(13) 0.1209(5) -0.4000(14) 2.7(2) C(4) -0.1436(12) 0.1693(4) -0.1890(14) 2.1(2) C(5) -0.3342(13) 0.2209(5) -0.2343(15) 2.8(2) C(6) -0.5036(12) 0.1673(5) -0.2944(14) 2.3(2) C(7) -0.7289(12) -0.6641(4) -0.5395(14) 1.9(2) C(8) -0.6218(14) -0.6822(5) -0.7417(17) 3.1(2) C(9) -0.7346(16) -0.6350(6) -0.9071(16) 3.5(2) C(10) -0.9034(14) -0.5886(5) -0.7948(15) 2.8(2) C(11) -1.0509(14) -0.6401(5) -0.7582(16) 3.1(2) C(12) -0.9388(14) -0.6929(5) -0.5957(16) 3.2(2) H(1) -0.4961 0.0497 -0.2820 2.1875 H(2) -0.2157 0.0149 -0.4636 2.7664 H(3) -0.3416 0.0720 -0.6023 2.7664 H(4) 0.0263 0.0941 -0.3779 3.1436 H(5) -0.1018 0.1521 -0.5118 3.1436 H(6) -0.0334 0.1951 -0.1130 2.4695 H(7) -0.3546 0.2558 -0.1070 3.3018 H(8) -0.3267 0.2483 -0.3523 3.3018 H(9) -0.5698 0.1714 -0.4383 2.7479 H(10) -0.5965 0.1783 -0.1927 2.7479 H(11) -0.6542 -0.6808 -0.4122 2.3716 H(12) -0.4886 -0.6680 -0.7067 3.7748 H(13) -0.6238 -0.7335 -0.7973 3.7748 H(14) -0.6499 -0.6021 -0.9480 4.3189 H(15) -0.7890 -0.6667 -1.0341 4.3189 H(16) -0.9614 -0.5472 -0.8664 3.3246 H(17) -1.1588 -0.6124 -0.6969 3.7418 H(18) -1.0993 -0.6697 -0.8926 3.7418 H(19) -0.9321 -0.7442 -0.6627 3.8490 H(20) -1.0015 -0.6890 -0.4678 3.8490 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 Pd(1) 0.0210(5) -0.0031(4) -0.0016(4) 0.0216(5) 0.0071(4) 0.0190(5) Pd(2) 0.0198(5) -0.0034(4) -0.0013(4) 0.0163(5) 0.0057(4) 0.0249(5) Cl(1) 0.032(1) -0.0118(10) -0.009(1) 0.027(1) 0.014(1) 0.049(1) Cl(2) 0.038(1) -0.009(1) -0.013(1) 0.033(1) 0.024(1) 0.046(1) S(1) 0.024(1) 0.0003(9) 0.0008(9) 0.029(1) 0.0043(9) 0.018(1) S(2) 0.021(1) -0.0030(9) 0.0018(9) 0.021(1) 0.0025(9) 0.029(1) C(1) 0.024(5) -0.007(4) -0.006(4) 0.021(5) 0.004(4) 0.027(5) C(2) 0.043(6) -0.001(4) -0.001(4) 0.028(5) 0.005(4) 0.019(4) C(3) 0.032(5) -0.001(4) 0.008(4) 0.044(6) 0.016(4) 0.031(5) C(4) 0.025(5) -0.008(4) -0.007(4) 0.015(4) 0.010(4) 0.039(5) C(5) 0.026(5) -0.004(4) -0.006(4) 0.029(5) 0.013(4) 0.049(6) C(6) 0.023(5) 0.001(4) -0.007(4) 0.024(5) 0.009(4) 0.039(5) C(7) 0.035(5) -0.003(3) 0.001(4) 0.025(4) 0.010(3) 0.037(5) C(8) 0.042(6) -0.009(4) 0.016(5) 0.020(5) -0.006(4) 0.056(7) C(9) 0.064(7) -0.033(5) 0.015(5) 0.042(6) -0.003(5) 0.033(5) C(10) 0.035(5) -0.016(4) -0.015(4) 0.037(6) 0.012(4) 0.034(5) C(11) 0.036(6) -0.015(5) -0.008(5) 0.033(6) 0.005(5) 0.045(6) C(12) 0.042(6) -0.011(5) 0.013(5) 0.040(6) 0.000(5) 0.040(6)