#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014678.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_2014678 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first m125 _journal_page_last m126 _publ_section_title ; Chloro(\h^6^-ethoxyphenyl){(1R,2R)-N-(p-\ toluenesulfonyl)- 1,2-diphenylethylenediamino}ruthenium(II) methanol solvate ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Soleimannejad, Janet' 'Adams, Harry' 'White, Colin' _chemical_formula_moiety 'C29 H31 Cl N2 O3 Ru S , C H4 O' _chemical_formula_sum 'C30 H35 Cl N2 O4 Ru S' _chemical_formula_iupac '[Ru Cl (C21 H21 N2 O2S) (C8 H10 O)] , C H4 O' _chemical_formula_weight 656.18 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.8880(15) _cell_length_b 14.591(3) _cell_length_c 12.955(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.799(3) _cell_angle_gamma 90.00 _cell_volume 1490.3(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.462 _diffrn_ambient_temperature 150(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 0.05598(4) 0.34113(2) 0.54299(2) 0.02583(9) Uani d . 1 . . Ru S1 0.11434(14) 0.17368(7) 0.38012(9) 0.0264(3) Uani d . 1 . . S Cl1 -0.24201(15) 0.29831(8) 0.51191(10) 0.0344(3) Uani d . 1 . . Cl N1 -0.0197(5) 0.4500(2) 0.4448(3) 0.0307(9) Uani d . 1 . . N H1B -0.1355 0.4570 0.4469 0.037 Uiso calc R 1 . . H H1C 0.0297 0.5034 0.4685 0.037 Uiso calc R 1 . . H N2 0.1102(4) 0.2844(2) 0.3961(3) 0.0200(8) Uani d . 1 . . N O1 -0.1187(5) 0.2802(2) 0.7581(3) 0.0457(10) Uani d . 1 . . O O2 0.1603(4) 0.1312(2) 0.4767(2) 0.0325(8) Uani d . 1 . . O O3 -0.0349(4) 0.1378(2) 0.3264(3) 0.0352(8) Uani d . 1 . . O C1 0.3109(6) 0.3705(3) 0.6036(4) 0.0354(9) Uani d U 1 . . C H1A 0.4014 0.3900 0.5559 0.043 Uiso calc R 1 . . H C2 0.1948(7) 0.4363(4) 0.6417(4) 0.0337(9) Uani d U 1 . . C H2A 0.2045 0.5019 0.6204 0.040 Uiso calc R 1 . . H C3 0.0516(7) 0.4071(3) 0.6955(4) 0.0343(9) Uani d U 1 . . C H3A -0.0399 0.4524 0.7095 0.041 Uiso calc R 1 . . H C4 0.0199(6) 0.3134(3) 0.7112(4) 0.0340(9) Uani d U 1 . . C C5 0.1320(7) 0.2468(4) 0.6686(4) 0.0343(9) Uani d U 1 . . C H5A 0.0971 0.1810 0.6649 0.041 Uiso calc R 1 . . H C6 0.2754(7) 0.2761(4) 0.6173(4) 0.0352(9) Uani d U 1 . . C H6A 0.3407 0.2302 0.5773 0.042 Uiso calc R 1 . . H C7 -0.2532(6) 0.3425(6) 0.7822(4) 0.0516(12) Uani d . 1 . . C H7A -0.2942 0.3745 0.7188 0.062 Uiso calc R 1 . . H H7B -0.2114 0.3889 0.8325 0.062 Uiso calc R 1 . . H C8 -0.3936(8) 0.2888(5) 0.8267(5) 0.0676(19) Uani d . 1 . . C H8A -0.4867 0.3302 0.8434 0.101 Uiso calc R 1 . . H H8B -0.3522 0.2578 0.8897 0.101 Uiso calc R 1 . . H H8C -0.4345 0.2431 0.7763 0.101 Uiso calc R 1 . . H C9 0.0890(6) 0.3222(3) 0.2035(3) 0.0291(11) Uani d . 1 . . C C10 0.2576(5) 0.3390(4) 0.1840(3) 0.0319(9) Uani d . 1 . . C H10A 0.3345 0.3519 0.2400 0.038 Uiso calc R 1 . . H C11 0.3163(6) 0.3375(5) 0.0846(4) 0.0461(12) Uani d . 1 . . C H11A 0.4330 0.3479 0.0729 0.055 Uiso calc R 1 . . H C12 0.2040(8) 0.3205(4) 0.0014(4) 0.0558(17) Uani d . 1 . . C H12A 0.2428 0.3209 -0.0673 0.067 Uiso calc R 1 . . H C13 0.0371(8) 0.3035(3) 0.0201(4) 0.0504(15) Uani d . 1 . . C H13A -0.0399 0.2914 -0.0361 0.060 Uiso calc R 1 . . H C14 -0.0211(7) 0.3035(3) 0.1203(4) 0.0357(12) Uani d . 1 . . C H14A -0.1369 0.2906 0.1319 0.043 Uiso calc R 1 . . H C15 0.2843(5) 0.1491(3) 0.2980(3) 0.0235(9) Uani d . 1 . . C C16 0.4480(6) 0.1760(3) 0.3263(4) 0.0308(11) Uani d . 1 . . C H16A 0.4686 0.2098 0.3881 0.037 Uiso calc R 1 . . H C17 0.5813(6) 0.1533(3) 0.2639(4) 0.0352(12) Uani d . 1 . . C H17A 0.6926 0.1734 0.2825 0.042 Uiso calc R 1 . . H C18 0.5554(6) 0.1017(3) 0.1748(4) 0.0355(12) Uani d . 1 . . C C19 0.3919(6) 0.0748(3) 0.1487(4) 0.0329(11) Uani d . 1 . . C H19A 0.3719 0.0388 0.0884 0.040 Uiso calc R 1 . . H C20 0.2567(6) 0.0989(3) 0.2083(4) 0.0303(11) Uani d . 1 . . C H20A 0.1448 0.0811 0.1877 0.036 Uiso calc R 1 . . H C21 0.7048(8) 0.0758(4) 0.1085(5) 0.0497(17) Uani d . 1 . . C H21A 0.6641 0.0385 0.0499 0.075 Uiso calc R 1 . . H H21B 0.7877 0.0406 0.1502 0.075 Uiso calc R 1 . . H H21C 0.7585 0.1315 0.0829 0.075 Uiso calc R 1 . . H C22 0.0181(5) 0.3330(4) 0.3105(3) 0.0238(9) Uani d . 1 . . C H22B -0.1034 0.3134 0.3086 0.029 Uiso calc R 1 . . H C23 0.0280(6) 0.4346(3) 0.3365(3) 0.0273(10) Uani d . 1 . . C H23A 0.1489 0.4540 0.3305 0.033 Uiso calc R 1 . . H C24 -0.0778(7) 0.4912(3) 0.2603(4) 0.0331(12) Uani d . 1 . . C C25 -0.0018(8) 0.5444(3) 0.1862(4) 0.0439(14) Uani d . 1 . . C H25B 0.1183 0.5474 0.1840 0.053 Uiso calc R 1 . . H C26 -0.1011(10) 0.5931(4) 0.1156(5) 0.0582(18) Uani d . 1 . . C H26A -0.0477 0.6281 0.0641 0.070 Uiso calc R 1 . . H C27 -0.2728(13) 0.5920(5) 0.1181(5) 0.066(2) Uani d . 1 . . C H27A -0.3383 0.6282 0.0707 0.080 Uiso calc R 1 . . H C28 -0.3518(9) 0.5387(5) 0.1892(5) 0.0613(19) Uani d . 1 . . C H28A -0.4721 0.5364 0.1898 0.074 Uiso calc R 1 . . H C29 -0.2556(7) 0.4878(4) 0.2606(4) 0.0429(13) Uani d . 1 . . C H29B -0.3105 0.4507 0.3097 0.052 Uiso calc R 1 . . H O1S 0.2496(6) 0.5844(3) 0.4582(4) 0.0673(13) Uani d . 1 . . O H1S 0.2318 0.6410 0.4622 0.101 Uiso calc R 1 . . H C1S 0.4098(8) 0.5696(4) 0.4227(5) 0.0621(18) Uani d . 1 . . C H2S 0.4199 0.5985 0.3549 0.093 Uiso calc R 1 . . H H3S 0.4298 0.5036 0.4166 0.093 Uiso calc R 1 . . H H4S 0.4939 0.5962 0.4713 0.093 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 0.03008(17) 0.02161(16) 0.02581(17) 0.0015(2) 0.00117(13) 0.0005(2) S1 0.0271(6) 0.0206(6) 0.0318(6) 0.0008(5) 0.0038(5) -0.0011(5) Cl1 0.0300(6) 0.0331(6) 0.0402(7) -0.0022(5) 0.0041(5) -0.0039(5) N1 0.043(2) 0.023(2) 0.026(2) 0.0053(17) -0.0023(19) -0.0066(16) N2 0.0248(19) 0.0143(18) 0.021(2) 0.0045(15) 0.0030(16) 0.0012(15) O1 0.053(2) 0.045(2) 0.040(2) 0.0069(18) 0.0166(19) 0.0079(17) O2 0.0399(19) 0.0233(18) 0.0349(19) 0.0041(15) 0.0092(16) 0.0063(14) O3 0.0278(17) 0.0279(18) 0.050(2) -0.0003(14) 0.0021(16) -0.0083(16) C1 0.0385(19) 0.036(2) 0.0309(19) 0.0032(15) -0.0079(16) -0.0020(16) C2 0.041(2) 0.0302(19) 0.029(2) -0.0018(16) -0.0067(17) -0.0013(16) C3 0.0411(19) 0.034(2) 0.0281(19) 0.0061(17) -0.0028(17) -0.0027(16) C4 0.0394(19) 0.036(2) 0.0266(18) 0.0034(15) -0.0008(16) 0.0031(15) C5 0.043(2) 0.0318(19) 0.027(2) 0.0065(16) -0.0069(17) 0.0016(16) C6 0.040(2) 0.035(2) 0.0298(19) 0.0121(17) -0.0101(16) -0.0032(17) C7 0.054(3) 0.060(3) 0.042(3) 0.005(5) 0.010(2) 0.007(4) C8 0.054(4) 0.089(5) 0.060(4) -0.006(4) 0.012(3) 0.007(4) C9 0.043(3) 0.015(3) 0.029(2) 0.0036(19) 0.004(2) 0.0003(17) C10 0.041(2) 0.022(2) 0.033(2) 0.005(3) 0.0023(18) -0.003(3) C11 0.057(3) 0.039(3) 0.044(3) -0.002(4) 0.021(2) -0.002(4) C12 0.086(4) 0.051(5) 0.032(3) 0.001(3) 0.018(3) 0.004(3) C13 0.073(4) 0.041(3) 0.037(3) 0.006(3) -0.005(3) -0.006(2) C14 0.042(3) 0.028(2) 0.037(3) 0.004(2) 0.000(2) -0.007(2) C15 0.025(2) 0.020(2) 0.026(2) 0.0026(18) 0.0014(19) 0.0010(18) C16 0.030(2) 0.032(3) 0.030(3) 0.000(2) -0.006(2) -0.002(2) C17 0.028(2) 0.040(3) 0.038(3) 0.007(2) -0.001(2) 0.001(2) C18 0.037(3) 0.036(3) 0.034(3) 0.013(2) 0.007(2) 0.006(2) C19 0.048(3) 0.025(3) 0.026(3) -0.002(2) 0.001(2) -0.005(2) C20 0.033(3) 0.027(3) 0.030(3) -0.001(2) -0.006(2) 0.002(2) C21 0.046(4) 0.051(4) 0.053(4) 0.011(3) 0.020(3) -0.002(3) C22 0.0229(18) 0.022(2) 0.027(2) -0.001(2) 0.0009(16) 0.000(2) C23 0.036(3) 0.020(2) 0.026(3) -0.001(2) 0.003(2) -0.0019(19) C24 0.053(3) 0.018(2) 0.027(3) 0.012(2) -0.005(2) 0.0008(19) C25 0.068(4) 0.028(3) 0.036(3) -0.002(3) 0.013(3) 0.002(2) C26 0.107(6) 0.035(3) 0.033(3) 0.010(4) 0.000(4) 0.004(3) C27 0.132(7) 0.040(4) 0.026(4) 0.035(4) -0.019(4) 0.001(3) C28 0.066(4) 0.063(4) 0.053(4) 0.023(4) -0.023(4) -0.016(3) C29 0.046(3) 0.043(3) 0.039(3) 0.010(3) -0.007(3) 0.003(2) O1S 0.061(3) 0.044(2) 0.097(4) -0.010(2) 0.024(3) -0.019(2) C1S 0.059(4) 0.056(4) 0.073(5) -0.022(3) 0.017(4) -0.016(3) 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 N1 . 2.110(4) Y Ru1 N2 . 2.131(3) Y Ru1 C2 . 2.162(5) Y Ru1 C6 . 2.172(5) Y Ru1 C1 . 2.179(5) Y Ru1 C5 . 2.200(5) ? Ru1 C3 . 2.199(5) ? Ru1 C4 . 2.243(5) Y Ru1 Cl1 . 2.4532(13) Y S1 O2 . 1.433(3) Y S1 O3 . 1.446(3) Y S1 N2 . 1.629(3) ? S1 C15 . 1.774(4) ? Cl1 H1C . 3.7340 ? N1 C23 . 1.481(5) ? N1 H1B . 0.9200 ? N1 H1C . 0.9200 ? N2 C22 . 1.486(5) ? O1 C4 . 1.357(6) ? O1 C7 . 1.438(7) ? C1 C6 . 1.418(7) ? C1 C2 . 1.425(7) ? C1 H1A . 1.0000 ? C2 C3 . 1.411(7) ? C2 H2A . 1.0000 ? C3 C4 . 1.406(7) ? C3 H3A . 1.0000 ? C4 C5 . 1.435(7) ? C5 C6 . 1.397(7) ? C5 H5A . 1.0000 ? C6 H6A . 1.0000 ? C7 C8 . 1.487(8) ? C7 H7A . 0.9900 ? C7 H7B . 0.9900 ? C8 H8A . 0.9800 ? C8 H8B . 0.9800 ? C8 H8C . 0.9800 ? C9 C10 . 1.384(6) ? C9 C14 . 1.390(6) ? C9 C22 . 1.519(6) ? C10 C11 . 1.383(6) ? C10 H10A . 0.9500 ? C11 C12 . 1.396(7) ? C11 H11A . 0.9500 ? C12 C13 . 1.369(8) ? C12 H12A . 0.9500 ? C13 C14 . 1.390(7) ? C13 H13A . 0.9500 ? C14 H14A . 0.9500 ? C15 C20 . 1.385(6) ? C15 C16 . 1.388(6) ? C16 C17 . 1.387(6) ? C16 H16A . 0.9500 ? C17 C18 . 1.387(7) ? C17 H17A . 0.9500 ? C18 C19 . 1.380(7) ? C18 C21 . 1.528(7) ? C19 C20 . 1.382(7) ? C19 H19A . 0.9500 ? C20 H20A . 0.9500 ? C21 H21A . 0.9800 ? C21 H21B . 0.9800 ? C21 H21C . 0.9800 ? C22 C23 . 1.521(7) ? C22 H22B . 1.0000 ? C23 C24 . 1.517(6) ? C23 H23A . 1.0000 ? C24 C25 . 1.385(7) ? C24 C29 . 1.404(7) ? C25 C26 . 1.382(8) ? C25 H25B . 0.9500 ? C26 C27 . 1.356(10) ? C26 H26A . 0.9500 ? C27 C28 . 1.370(10) ? C27 H27A . 0.9500 ? C28 C29 . 1.392(8) ? C28 H28A . 0.9500 ? C29 H29B . 0.9500 ? O1S C1S . 1.375(7) ? O1S H1S . 0.8400 ? C1S H2S . 0.9800 ? C1S H3S . 0.9800 ? C1S H4S . 0.9800 ?