#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200848.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_2200848 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first m28 _journal_page_last m29 _publ_section_title ; A p-cymene--ruthenium(II)--DMSO complex, [(\h^6^-C~10~H~14~)RuCl~2~(DMSO)] ; loop_ _publ_author_name 'Chandra, Manish' 'Pandey, D.Shankar' 'Puerta, M. Carmen' 'Valerga, Pedro' _chemical_formula_moiety 'C12 H20 Cl2 O Ru S' _chemical_formula_sum 'C12 H20 Cl2 O Ru S' _chemical_formula_iupac '[Ru Cl2 (C10 H14) (C2 H6O S)]' _chemical_formula_weight 384.31 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.8522(16) _cell_length_b 9.4124(9) _cell_length_c 10.9151(17) _cell_angle_alpha 106.850(11) _cell_angle_beta 94.395(15) _cell_angle_gamma 99.697(13) _cell_volume 754.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.692 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ru1 .29833(3) .31308(3) .26131(2) .02468(13) Uani d . 1 . . Ru Cl1 .58313(11) .25448(12) .29023(9) .0407(2) Uani d . 1 . . Cl Cl2 .43520(14) .53239(11) .20865(10) .0467(3) Uani d . 1 . . Cl S1 .28705(12) .17812(10) .04298(8) .0327(2) Uani d . 1 . . S C1 .2167(4) .1968(4) .4017(3) .0298(7) Uani d . 1 . . C C2 .2655(5) .3569(4) .4671(3) .0341(8) Uani d . 1 . . C H2 .3477 .3923 .5407 .041 Uiso calc R 1 . . H C3 .1921(5) .4590(4) .4222(4) .0368(9) Uani d . 1 . . C H3 .2254 .5620 .4664 .044 Uiso calc R 1 . . H C4 .0655(5) .4093(4) .3088(4) .0342(8) Uani d . 1 . . C C5 .0137(4) .2525(4) .2463(3) .0325(8) Uani d . 1 . . C H5 -.0709 .2173 .1742 .039 Uiso calc R 1 . . H C6 .0890(4) .1479(4) .2919(3) .0291(7) Uani d . 1 . . C H6 .0537 .0448 .2487 .035 Uiso calc R 1 . . H C7 .3045(5) .0871(5) .4507(4) .0390(9) Uani d . 1 . . C H7 .4303 .1270 .4640 .047 Uiso calc R 1 . . H C8 .2726(7) -.0713(5) .3530(5) .0570(12) Uani d . 1 . . C H8A .3275 -.1363 .3895 .086 Uiso calc R 1 . . H H8B .3208 -.0658 .2760 .086 Uiso calc R 1 . . H H8C .1495 -.1114 .3324 .086 Uiso calc R 1 . . H C9 .2518(6) .0862(6) .5823(4) .0556(12) Uani d . 1 . . C H9A .3077 .0172 .6126 .083 Uiso calc R 1 . . H H9B .1276 .0545 .5744 .083 Uiso calc R 1 . . H H9C .2870 .1862 .6426 .083 Uiso calc R 1 . . H C10 -.0103(6) .5216(5) .2576(5) .0537(11) Uani d . 1 . . C H10A .0354 .6224 .3142 .081 Uiso calc R 1 . . H H10B -.1349 .4999 .2533 .081 Uiso calc R 1 . . H H10C .0207 .5138 .1729 .081 Uiso calc R 1 . . H O1 .2148(4) .0139(3) .0064(3) .0498(7) Uani d . 1 . . O C11 .4867(6) .2036(5) -.0214(4) .0475(10) Uani d . 1 . . C H11A .5346 .3098 -.0003 .071 Uiso calc R 1 . . H H11B .4661 .1590 -.1136 .071 Uiso calc R 1 . . H H11C .5673 .1556 .0147 .071 Uiso calc R 1 . . H C12 .1588(6) .2555(6) -.0535(4) .0564(12) Uani d . 1 . . C H12A .2038 .3622 -.0329 .085 Uiso calc R 1 . . H H12B .0402 .2393 -.0363 .085 Uiso calc R 1 . . H H12C .1634 .2066 -.1432 .085 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 .02448(18) .02340(18) .01861(18) -.00334(11) -.00319(11) .00100(12) Cl1 .0266(4) .0573(6) .0353(5) .0044(4) .0000(4) .0131(5) Cl2 .0561(6) .0332(5) .0460(6) -.0071(4) .0063(5) .0140(4) S1 .0337(5) .0355(5) .0206(4) .0021(4) -.0016(4) .0001(4) C1 .0292(18) .0345(19) .0241(17) .0005(14) .0040(14) .0099(15) C2 .0320(19) .040(2) .0221(17) -.0026(16) .0016(14) .0021(15) C3 .040(2) .0271(18) .033(2) .0013(15) .0098(16) -.0042(16) C4 .0313(19) .0343(19) .037(2) .0098(15) .0084(16) .0078(16) C5 .0225(17) .039(2) .0307(18) -.0027(15) -.0007(14) .0087(16) C6 .0232(16) .0282(17) .0284(18) -.0071(13) .0016(14) .0043(15) C7 .0291(19) .051(2) .040(2) .0027(17) .0011(16) .0233(19) C8 .061(3) .045(3) .065(3) .013(2) -.004(2) .019(2) C9 .049(3) .080(3) .050(3) .004(2) .005(2) .043(3) C10 .054(3) .044(2) .070(3) .020(2) .013(2) .021(2) O1 .0529(18) .0351(15) .0428(17) -.0036(13) .0033(14) -.0088(13) C11 .047(2) .062(3) .033(2) .008(2) .0143(18) .014(2) C12 .062(3) .078(3) .027(2) .020(3) -.008(2) .013(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 Cl1 . 2.4111(10) yes Ru1 Cl2 . 2.4045(10) yes Ru1 S1 . 2.3400(10) yes Ru1 C1 . 2.201(3) yes Ru1 C2 . 2.207(4) yes Ru1 C3 . 2.209(3) yes Ru1 C4 . 2.205(4) yes Ru1 C5 . 2.192(3) yes Ru1 C6 . 2.181(3) yes S1 O1 . 1.477(3) yes S1 C11 . 1.774(4) yes S1 C12 . 1.784(4) yes C1 C6 . 1.412(5) no C1 C2 . 1.438(5) no C1 C7 . 1.527(5) no C2 C3 . 1.383(6) no C2 H2 . .930 no C3 C4 . 1.435(6) no C3 H3 . .930 no C4 C5 . 1.407(5) no C4 C10 . 1.512(6) no C5 C6 . 1.416(5) no C5 H5 . .930 no C6 H6 . .930 no C7 C9 . 1.527(5) no C7 C8 . 1.527(6) no C7 H7 . .980 no C8 H8A . .960 no C8 H8B . .960 no C8 H8C . .960 no C9 H9A . .960 no C9 H9B . .960 no C9 H9C . .960 no C10 H10A . .960 no C10 H10B . .960 no C10 H10C . .960 no C11 H11A . .960 no C11 H11B . .960 no C11 H11C . .960 no C12 H12A . .960 no C12 H12B . .960 no C12 H12C . .960 no