#------------------------------------------------------------------------------ #$Date: 2009-11-14 14:09:05 +0100 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003381.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_2003381 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 588 _journal_page_last 591 _publ_section_title ; Dimethylacetonylsulfonium Tetrachlorobis(dimethyl sulfoxide-S)rhodate(III) ; _chemical_formula_moiety '(C5 H11 O S)[Rh Cl4 (C2 H6 O S)2]' _chemical_formula_sum 'C9 H23 Cl4 O3 Rh1 S3' _chemical_formula_weight 520.19 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,z' '-x,-y,-z' '1/2-x,1/2+y,-z' _symmetry_space_group_name_H-M 'P 21/a' _cell_length_a 16.031(3) _cell_length_b 16.036(2) _cell_length_c 16.821(3) _cell_angle_alpha 90 _cell_angle_beta 113.74(1) _cell_angle_gamma 90 _cell_volume 3958(1) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.75 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14 _cell_measurement_theta_max 18 _exptl_absorpt_coefficient_mu 1.702 _cell_measurement_temperature 294 _exptl_crystal_description 'Prism' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_size_rad ? _exptl_crystal_colour 'Red' _chemical_compound_source '?' _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type ; empirical, \y scans of three reflections ; _exptl_absorpt_correction_T_min 0.886 _exptl_absorpt_correction_T_max 0.999 _diffrn_reflns_number 9231 _reflns_number_total 8935 _reflns_number_observed 5058 _reflns_observed_criterion F>3\s(F) _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_theta_max 27 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 83.3 _diffrn_standards_decay_% -1.7 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.033 _refine_ls_wR_factor_obs 0.035 _refine_ls_goodness_of_fit_obs 0.389 _refine_ls_number_reflns 5058 _refine_ls_number_parameters 361 _refine_ls_hydrogen_treatment 'noref' _refine_ls_weighting_scheme 'w = 1/[1 + \s|F~o~| + (0.02|F~o~|^2^)^2^]' _refine_ls_shift/esd_max 0.05 _refine_diff_density_max 0.72 _refine_diff_density_min -0.15 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _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 RhA .50157(2) .12872(2) .75218(3) 2.164(6) Cl1A .34703(8) .1645(1) .69151(9) 3.79(3) Cl2A .46764(8) .00543(8) .67032(8) 3.18(3) Cl3A .65684(8) .09251(9) .81160(9) 3.47(3) Cl4A .53107(9) .25164(8) .83312(8) 3.29(3) S1A .48176(8) .05354(8) .86153(8) 2.91(3) S2A .52847(8) .20428(8) .64613(7) 2.64(2) S3A .67132(8) .29968(8) 1.03566(8) 3.06(3) O1A .5044(3) .0970(3) .9440(2) 5.0(1) O2A .5381(2) .1545(2) .5769(2) 3.48(8) O3A .7755(3) .3626(3) .9487(3) 5.6(1) C1A .5466(5) -.0397(4) .8861(4) 5.0(1) C2A .3709(4) .0123(5) .8294(5) 5.5(2) C3A .6258(4) .2694(4) .6912(4) 4.5(1) C4A .4437(4) .2812(4) .5974(4) 4.4(1) C5A .7506(4) .3539(5) 1.1278(4) 4.6(1) C6A .6286(4) .2242(4) 1.0859(4) 4.3(1) C7A .7440(3) .2359(4) 1.0022(3) 3.0(1) C8A .7902(3) .2891(4) .9570(3) 3.3(1) C9A .8524(4) .2419(4) .9242(4) 4.5(1) H111A .5333 -.0709 .8327 6* H112A .6095 -.0279 .9110 6* H113A .5306 -.0738 .9239 6* H121A .3525 -.0167 .7751 7* H122A .3679 -.0261 .8718 7* H123A .3273 .0558 .8224 7* H211A .6225 .3032 .7368 5* H212A .6802 .2368 .7146 5* H213A .6300 .3058 .6477 5* H221A .4361 .3142 .6416 5* H222A .4609 .3169 .5615 5* H223A .3870 .2554 .5633 5* H311A .7198 .3904 1.1516 6* H312A .7860 .3152 1.1720 6* H313A .7918 .3862 1.1118 6* H321A .5881 .2487 1.1083 5* H322A .5965 .1810 1.0460 5* H323A .6777 .1981 1.1339 5* H331A .7081 .1934 .9630 3* H332A .7888 .2093 1.0516 3* H351A .8531 .1845 .9385 5* H352A .8305 .2478 .8630 5* H353A .9124 .2638 .9507 5* RhB .50229(2) .61953(2) .74905(2) 2.019(6) Cl1B .34504(8) .63137(9) .71041(8) 3.41(3) Cl2B .52945(8) .74756(8) .82223(8) 3.21(3) Cl3B .65891(8) .6067(1) .78908(8) 3.67(3) Cl4B .48076(8) .49251(8) .67589(8) 3.03(2) S1B .48693(9) .69308(8) .62495(8) 3.13(3) S2B .50801(8) .54931(8) .87260(7) 2.75(2) S3B .32590(8) -.04327(8) .46718(8) 2.92(3) O1B .4621(3) .6457(3) .5444(2) 5.1(1) O2B .4844(3) .5991(3) .9341(2) 4.19(9) O3B .2187(3) -.1177(3) .5439(3) 4.9(1) C1B .5847(5) .7518(5) .6396(4) 6.1(2) C2B .4064(6) .7744(5) .6047(5) 6.6(2) C3B .6142(5) .5013(5) .9304(5) 6.7(2) C4B .4366(5) .4606(4) .8475(4) 5.1(1) C5B .3738(4) .0383(4) .4290(4) 3.9(1) C6B .2487(4) -.0892(4) .3685(4) 4.1(1) C7B .2509(3) .0141(3) .5030(3) 2.9(1) C8B .2050(4) -.0438(4) .5443(3) 3.3(1) C9B .1490(4) -.0036(5) .5830(4) 5.0(1) H111B .6055 .7831 .6915 7* H112B .6349 .7140 .6435 7* H113B .5749 .7876 .5916 7* H121B .4197 .8071 .6568 8* H122B .4063 .8103 .5602 8* H123B .3459 .7520 .5885 8* H211B .6318 .4684 .8913 8* H212B .6607 .5423 .9562 8* H213B .6121 .4656 .9743 8* H221B .4475 .4252 .8072 6* H222B .4450 .4294 .8983 6* H223B .3730 .4774 .8211 6* H311B .4164 .0162 .4072 5* H312B .3275 .0675 .3825 5* H313B .4053 .0767 .4742 5* H321B .2815 -.1222 .3425 5* H322B .2060 -.1243 .3781 5* H323B .2159 -.0470 .3272 5* H331B .2050 .0417 .4540 3* H332B .2845 .0558 .5439 3* H351B .1230 -.0432 .6087 6* H352B .1855 .0346 .6292 6* H353B .1009 .0288 .5418 6*