#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003462.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003462 loop_ _publ_author_name 'Ghosh, P.' 'Pramanik, A.' _publ_section_title ; Tetrachloropentakis(dimethyl sulfoxide)diruthenium(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 824 _journal_page_last 825 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C10 H30 Cl4 O5 Ru2 S5' _chemical_formula_weight 734.6 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source 'SHELXTL-Plus (Sheldrick, 1990)' _cell_angle_alpha 90 _cell_angle_beta 109.83(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.095(7) _cell_length_b 15.692(8) _cell_length_c 15.173(7) _cell_measurement_reflns_used 35 _cell_measurement_temperature 295 _cell_measurement_theta_max 16 _cell_measurement_theta_min 8 _cell_volume 2485(2) _diffrn_measurement_device 'Siemens R3m/V' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0430 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 5045 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 3 _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 2.084 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.89 _exptl_absorpt_correction_type empirical _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.963 _exptl_crystal_description parallelepiped _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.72 _refine_diff_density_min -0.79 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 2.08 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 235 _refine_ls_number_reflns 3016 _refine_ls_R_factor_obs 0.0548 _refine_ls_shift/esd_max 0.005 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 1/[\s^2^(F)+0.0001F^2^] _refine_ls_wR_factor_obs 0.0631 _reflns_number_observed 3016 _reflns_number_total 4278 _reflns_observed_criterion F>6\s(F) _[local]_cod_data_source_file jz1006.cif _[local]_cod_data_source_block jz1006a _cod_database_code 2003462 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 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ru(1) 1.13150(10) .11590(10) .30020(10) .0280(10) Ru(2) .88360(10) -.00820(10) .22500(10) .0270(10) Cl(1) 1.2465(3) .1669(2) .2029(2) .0470(10) Cl(2) 1.0001(2) .0506(2) .3805(2) .0320(10) Cl(3) 1.1010(2) -.0256(2) .2215(2) .0340(10) Cl(4) .9191(2) .1376(2) .1774(2) .0370(10) S(1) 1.1268(3) .2441(2) .3630(2) .0350(10) S(2) 1.3171(2) .0757(2) .4064(2) .0350(10) S(3) .7985(3) -.0597(2) .0768(2) .0360(10) S(4) .6848(2) .0261(2) .2261(2) .0360(10) S(5) .8849(3) -.1382(2) .2920(2) .0340(10) O(1) 1.2232(8) .2675(5) .4535(6) .058(3) O(2) 1.3137(8) .0351(6) .4927(5) .050(3) O(3) .6631(7) -.0845(6) .0427(6) .054(3) O(4) .5945(7) -.0428(5) .2260(6) .048(3) O(5) .8319(9) -.2122(5) .2319(5) .051(3) C(1) 1.1260(14) .3264(8) .2825(11) .060(6) C(2) .9776(12) .2634(8) .3756(9) .048(5) C(3) 1.4380(11) .1551(9) .4377(9) .052(5) C(4) 1.3958(11) .0011(8) .3554(8) .047(4) C(5) .8183(13) .0145(8) -.0061(8) .049(4) C(6) .8880(13) -.1479(8) .0556(9) .051(5) C(7) .6027(11) .0946(8) .1328(10) .055(5) C(8) .6925(11) .0935(7) .3220(9) .048(5) C(9) 1.0454(12) -.1670(8) .3611(10) .056(5) C(10) .8147(13) -.1362(7) .3811(8) .049(5) H(1A) 1.1239 .3807 .3111 .080 H(1B) 1.2016 .3226 .2654 .080 H(1C) 1.0515 .3204 .2274 .080 H(2A) .9779 .3188 .4026 .080 H(2B) .9120 .2611 .3151 .080 H(2C) .9613 .2209 .4156 .080 H(3A) 1.5139 .1323 .4834 .080 H(3B) 1.4571 .1726 .3832 .080 H(3C) 1.4087 .2033 .4637 .080 H(4A) 1.4757 -.0164 .4008 .080 H(4B) 1.3415 -.0477 .3343 .080 H(4C) 1.4114 .0273 .3031 .080 H(5A) .7819 -.0083 -.0683 .080 H(5B) .7763 .0670 -.0019 .080 H(5C) .9081 .0247 .0075 .080 H(6A) .8491 -.1677 -.0076 .080 H(6B) .9740 -.1296 .0650 .080 H(6C) .8895 -.1934 .0983 .080 H(7A) .5195 .1077 .1355 .080 H(7B) .6507 .1464 .1375 .080 H(7C) .5935 .0670 .0744 .080 H(8A) .6072 .1067 .3203 .080 H(8B) .7378 .0647 .3795 .080 H(8C) .7365 .1453 .3181 .080 H(9A) 1.0458 -.2217 .3893 .080 H(9B) 1.0976 -.1690 .3220 .080 H(9C) 1.0789 -.1249 .4092 .080 H(10A) .8178 -.1924 .4069 .080 H(10B) .8619 -.0976 .4295 .080 H(10C) .7272 -.1178 .3555 .080 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag Cl(1) Ru(1) Cl(2) 171.90(10) yes Cl(1) Ru(1) Cl(3) 90.90(10) yes Cl(1) Ru(1) Cl(4) 93.50(10) yes Cl(1) Ru(1) S(1) 93.20(10) yes Cl(1) Ru(1) S(2) 89.20(10) yes Cl(2) Ru(1) Cl(3) 81.80(10) yes Cl(2) Ru(1) Cl(4) 81.70(10) yes Cl(2) Ru(1) S(1) 93.50(10) yes Cl(2) Ru(1) S(2) 94.70(10) yes Cl(3) Ru(1) Cl(4) 79.80(10) yes Cl(3) Ru(1) S(1) 171.40(10) yes Cl(3) Ru(1) S(2) 92.10(10) yes Cl(4) Ru(1) S(1) 92.50(10) yes Cl(4) Ru(1) S(2) 171.50(10) yes S(1) Ru(1) S(2) 95.50(10) yes Cl(2) Ru(2) Cl(3) 82.00(10) yes Cl(2) Ru(2) Cl(4) 81.30(10) yes Cl(2) Ru(2) S(3) 172.80(10) yes Cl(2) Ru(2) S(4) 95.70(10) yes Cl(2) Ru(2) S(5) 89.20(10) yes Cl(3) Ru(2) Cl(4) 80.90(10) yes Cl(3) Ru(2) S(3) 91.20(10) yes Cl(3) Ru(2) S(4) 172.70(10) yes Cl(3) Ru(2) S(5) 93.00(10) yes Cl(4) Ru(2) S(3) 95.40(10) yes Cl(4) Ru(2) S(4) 92.00(10) yes Cl(4) Ru(2) S(5) 169.30(10) yes S(3) Ru(2) S(4) 90.70(10) yes S(3) Ru(2) S(5) 93.50(10) yes S(4) Ru(2) S(5) 93.90(10) yes Ru(1) Cl(2) Ru(2) 83.40(10) no Ru(1) Cl(4) Ru(2) 81.90(10) no Ru(1) S(1) C(1) 110.9(5) no Ru(1) S(1) C(2) 111.2(4) no C(1) S(1) C(2) 99.5(7) no Ru(1) S(2) C(3) 115.1(4) no Ru(1) S(2) C(4) 109.8(3) no C(3) S(2) C(4) 98.0(6) no Ru(2) S(3) C(5) 110.9(4) no Ru(2) S(3) C(6) 112.5(4) no C(5) S(3) C(6) 99.7(7) no Ru(2) S(4) C(7) 112.1(5) no Ru(2) S(4) C(8) 111.7(4) no C(7) S(4) C(8) 99.3(6) no Ru(2) S(5) C(9) 110.0(5) no Ru(2) S(5) C(10) 112.7(4) no C(9) S(5) C(10) 99.5(6) no Ru(1) Cl(3) Ru(2) 82.20(10) no Ru(1) S(1) O(1) 120.5(4) no O(1) S(1) C(1) 107.0(6) no O(1) S(1) C(2) 105.6(6) no Ru(1) S(2) O(2) 118.0(4) no O(2) S(2) C(3) 108.2(5) no O(2) S(2) C(4) 105.4(5) no Ru(2) S(3) O(3) 118.4(4) no O(3) S(3) C(5) 106.3(5) no O(3) S(3) C(6) 107.1(6) no Ru(2) S(4) O(4) 119.1(3) no O(4) S(4) C(7) 106.3(5) no O(4) S(4) C(8) 106.3(6) no Ru(2) S(5) O(5) 119.3(3) no O(5) S(5) C(9) 105.9(5) no O(5) S(5) C(10) 107.4(6) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ru(1) Cl(1) 2.394(4) yes Ru(1) Cl(2) 2.421(3) yes Ru(1) Cl(3) 2.490(3) yes Ru(1) Cl(4) 2.483(3) yes Ru(1) S(1) 2.234(3) yes Ru(1) S(2) 2.232(3) yes Ru(2) Cl(2) 2.454(3) yes Ru(2) Cl(3) 2.446(3) yes Ru(2) Cl(4) 2.470(3) yes Ru(2) S(3) 2.271(3) yes Ru(2) S(4) 2.276(3) yes Ru(2) S(5) 2.277(3) yes S(1) O(1) 1.473(8) no S(1) C(2) 1.755(14) no S(2) C(3) 1.774(13) no S(3) O(3) 1.466(8) no S(3) C(6) 1.795(14) no S(4) C(7) 1.765(13) no S(5) O(5) 1.471(8) no S(5) C(10) 1.774(16) no S(1) C(1) 1.775(15) no S(2) O(2) 1.469(9) no S(2) C(4) 1.786(14) no S(3) C(5) 1.782(13) no S(4) O(4) 1.474(8) no S(4) C(8) 1.777(14) no S(5) C(9) 1.791(12) no