#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006346.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_2006346 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 864 _journal_page_last 866 _publ_section_title ; Dichloro(\h^6^-hexamethylbenzene)(pyridine-N)ruthenium ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Andrew J. Steedman' 'Anthony K. Burrell' _chemical_formula_moiety 'C17 H23 Cl2 N Ru' _chemical_formula_sum 'C17 H23 Cl2 N Ru' _chemical_formula_iupac '[Ru Cl2 (C5 H5 N) (C12 H18)]' _chemical_formula_weight 413.34 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y+1/2, z+1/2' _cell_length_a 14.674(6) _cell_length_b 16.365(8) _cell_length_c 15.233(6) _cell_angle_alpha 90.00 _cell_angle_beta 111.39(3) _cell_angle_gamma 90.00 _cell_volume 3406(3) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.612 _diffrn_ambient_temperature 173(2) _refine_ls_R_factor_obs .0327 _refine_ls_wR_factor_obs .0832 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Ru1 .12256(3) .16641(2) .77682(2) .01665(11) Uani d . 1 . Ru Cl11 .29152(8) .15453(7) .88122(9) .0283(3) Uani d . 1 . Cl Cl12 .17467(8) .18369(7) .64332(8) .0254(3) Uani d . 1 . Cl N1 .1423(3) .2945(2) .7961(3) .0200(8) Uani d . 1 . N C122 .1064(3) .3462(3) .7216(3) .0229(10) Uani d . 1 . C H12A .0713(3) .3236(3) .6603(3) .027 Uiso d R 1 . H C123 .1187(3) .4288(3) .7299(4) .0261(11) Uani d . 1 . C H12B .0921(3) .4637(3) .6759(4) .031 Uiso d R 1 . H C124 .1703(3) .4619(3) .8188(4) .0264(11) Uani d . 1 . C H12C .1822(3) .5197(3) .8264(4) .032 Uiso d R 1 . H C125 .2043(3) .4102(3) .8953(4) .0285(11) Uani d . 1 . C H12D .2379(3) .4316(3) .9574(4) .034 Uiso d R 1 . H C126 .1896(3) .3273(3) .8819(3) .0246(10) Uani d . 1 . C H12E .2138(3) .2915(3) .9353(3) .030 Uiso d R 1 . H C11 .0486(3) .0518(3) .7178(3) .0236(10) Uani d . 1 . C C12 .0937(3) .0426(3) .8174(3) .0252(11) Uani d . 1 . C C13 .0753(4) .1021(3) .8789(3) .0262(11) Uani d . 1 . C C14 .0128(3) .1683(3) .8426(3) .0240(10) Uani d . 1 . C C15 -.0361(3) .1758(3) .7411(3) .0206(10) Uani d . 1 . C C16 -.0183(3) .1186(3) .6798(3) .0217(10) Uani d . 1 . C C111 .0703(4) -.0059(4) .6512(4) .0444(15) Uani d . 1 . C H11A .0256(4) -.0512(4) .6378(4) .053 Uiso d R 1 . H H11B .0626(4) .0223(4) .5937(4) .053 Uiso d R 1 . H H11C .1362(4) -.0257(4) .6794(4) .053 Uiso d R 1 . H C112 .1654(4) -.0249(3) .8605(5) .049(2) Uani d . 1 . C H11D .1310(4) -.0719(3) .8701(5) .059 Uiso d R 1 . H H11E .1990(4) -.0390(3) .8190(5) .059 Uiso d R 1 . H H11F .2120(4) -.0071(3) .9199(5) .059 Uiso d R 1 . H C113 .1289(5) .0922(4) .9862(4) .050(2) Uani d . 1 . C H11G .0890(5) .0605(4) 1.0114(4) .060 Uiso d R 1 . H H11H .1903(5) .0650(4) .9988(4) .060 Uiso d R 1 . H H11I .1403(5) .1452(4) 1.0154(4) .060 Uiso d R 1 . H C114 -.0035(4) .2315(4) .9077(4) .0394(14) Uani d . 1 . C H11J -.0576(4) .2154(4) .9251(4) .047 Uiso d R 1 . H H11K .0545(4) .2361(4) .9633(4) .047 Uiso d R 1 . H H11L -.0176(4) .2834(4) .8762(4) .047 Uiso d R 1 . H C115 -.1057(4) .2452(3) .7006(4) .0342(13) Uani d . 1 . C H11M -.1707(4) .2287(3) .6941(4) .041 Uiso d R 1 . H H11N -.0866(4) .2916(3) .7418(4) .041 Uiso d R 1 . H H11O -.1046(4) .2594(3) .6399(4) .041 Uiso d R 1 . H C116 -.0696(4) .1267(4) .5742(3) .0386(14) Uani d . 1 . C H11P -.1308(4) .0979(4) .5548(3) .046 Uiso d R 1 . H H11Q -.0815(4) .1834(4) .5576(3) .046 Uiso d R 1 . H H11R -.0291(4) .1038(4) .5432(3) .046 Uiso d R 1 . H Ru2 .38138(3) .62512(2) .74726(3) .01635(10) Uani d . 1 . Ru Cl21 .20861(8) .60747(7) .66236(8) .0239(3) Uani d . 1 . Cl Cl22 .34821(9) .63147(7) .89257(8) .0266(3) Uani d . 1 . Cl N2 .3875(3) .4972(2) .7707(3) .0198(8) Uani d . 1 . N C222 .4441(3) .4658(3) .8549(3) .0236(10) Uani d . 1 . C H22A .4820(3) .5026(3) .9036(3) .028 Uiso d R 1 . H C223 .4496(4) .3833(3) .8733(4) .0299(12) Uani d . 1 . C H22B .4911(4) .3628(3) .9337(4) .036 Uiso d R 1 . H C224 .3943(4) .3307(3) .8036(4) .0323(13) Uani d . 1 . C H22C .3957(4) .2730(3) .8155(4) .039 Uiso d R 1 . H C225 .3378(4) .3614(3) .7172(4) .0272(11) Uani d . 1 . C H22D .2995(4) .3255(3) .6677(4) .033 Uiso d R 1 . H C226 .3364(3) .4448(3) .7024(3) .0224(10) Uani d . 1 . C H22E .2977(3) .4661(3) .6414(3) .027 Uiso d R 1 . H C21 .3844(3) .7459(3) .6846(4) .0264(11) Uani d . 1 . C C22 .3896(3) .6833(3) .6202(3) .0222(10) Uani d . 1 . C C23 .4621(3) .6214(3) .6494(3) .0234(10) Uani d . 1 . C C24 .5295(3) .6214(3) .7468(3) .0209(10) Uani d . 1 . C C25 .5255(3) .6833(3) .8105(3) .0205(10) Uani d . 1 . C C26 .4520(3) .7453(3) .7793(3) .0227(10) Uani d . 1 . C C211 .3066(4) .8108(3) .6491(4) .0415(14) Uani d . 1 . C H21A .3322(4) .8564(3) .6258(4) .050 Uiso d R 1 . H H21B .2509(4) .7888(3) .5993(4) .050 Uiso d R 1 . H H21C .2873(4) .8284(3) .6999(4) .050 Uiso d R 1 . H C212 .3135(4) .6840(3) .5199(3) .0345(13) Uani d . 1 . C H21D .3382(4) .7146(3) .4795(3) .041 Uiso d R 1 . H H21E .3001(4) .6289(3) .4971(3) .041 Uiso d R 1 . H H21F .2544(4) .7089(3) .5201(3) .041 Uiso d R 1 . H C213 .4688(4) .5567(3) .5817(4) .0315(12) Uani d . 1 . C H21G .5106(4) .5755(3) .5500(4) .038 Uiso d R 1 . H H21H .4954(4) .5076(3) .6160(4) .038 Uiso d R 1 . H H21I .4047(4) .5458(3) .5362(4) .038 Uiso d R 1 . H C214 .6048(3) .5548(3) .7790(4) .0292(11) Uani d . 1 . C H21J .6633(3) .5716(3) .7696(4) .035 Uiso d R 1 . H H21K .6196(3) .5442(3) .8447(4) .035 Uiso d R 1 . H H21L .5796(3) .5061(3) .7433(4) .035 Uiso d R 1 . H C215 .5986(4) .6833(3) .9107(3) .0314(12) Uani d . 1 . C H21M .6548(4) .7151(3) .9142(3) .038 Uiso d R 1 . H H21N .5689(4) .7065(3) .9516(3) .038 Uiso d R 1 . H H21O .6185(4) .6282(3) .9298(3) .038 Uiso d R 1 . H C216 .4460(4) .8086(3) .8497(4) .0408(14) Uani d . 1 . C H21P .4848(4) .8553(3) .8478(4) .049 Uiso d R 1 . H H21Q .3791(4) .8250(3) .8341(4) .049 Uiso d R 1 . H H21R .4703(4) .7853(3) .9118(4) .049 Uiso d 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 .0149(2) .0149(2) .0189(2) -.00082(15) .00470(15) -.00024(14) Cl11 .0173(6) .0257(6) .0355(7) .0026(5) .0020(5) -.0001(5) Cl12 .0255(6) .0266(6) .0285(6) -.0007(5) .0153(5) -.0004(5) N1 .014(2) .018(2) .028(2) .001(2) .008(2) -.001(2) C122 .019(2) .020(2) .031(3) .001(2) .012(2) .002(2) C123 .026(3) .026(3) .034(3) .004(2) .020(2) .005(2) C124 .019(2) .011(2) .055(3) -.002(2) .021(2) -.004(2) C125 .025(3) .024(3) .032(3) .001(2) .005(2) -.009(2) C126 .020(2) .024(3) .025(3) .002(2) .003(2) .000(2) C11 .024(2) .017(2) .032(3) -.009(2) .013(2) -.006(2) C12 .021(2) .016(2) .033(3) -.002(2) .003(2) .006(2) C13 .029(3) .029(3) .021(2) -.011(2) .010(2) .001(2) C14 .018(2) .029(3) .030(3) -.007(2) .014(2) -.005(2) C15 .012(2) .021(2) .029(3) -.003(2) .007(2) .001(2) C16 .019(2) .025(3) .021(2) -.009(2) .007(2) .000(2) C111 .047(4) .034(3) .060(4) -.010(3) .028(3) -.018(3) C112 .039(3) .022(3) .070(4) .005(3) .002(3) .005(3) C113 .058(4) .059(4) .026(3) .001(3) .007(3) .015(3) C114 .032(3) .042(3) .049(4) -.010(3) .022(3) -.016(3) C115 .021(3) .023(3) .052(4) .000(2) .006(2) .009(2) C116 .038(3) .050(4) .023(3) -.013(3) .005(2) .003(2) Ru2 .0147(2) .0147(2) .0208(2) -.00174(14) .00778(15) -.00086(14) Cl21 .0151(5) .0236(6) .0321(6) -.0002(5) .0075(5) .0042(5) Cl22 .0310(6) .0274(6) .0273(6) -.0038(5) .0175(5) -.0051(5) N2 .013(2) .020(2) .028(2) -.002(2) .009(2) .001(2) C222 .019(2) .022(2) .030(3) .002(2) .011(2) .003(2) C223 .030(3) .029(3) .038(3) .011(2) .021(2) .013(2) C224 .036(3) .015(2) .060(4) .006(2) .035(3) .009(2) C225 .021(2) .019(2) .046(3) -.005(2) .018(2) -.008(2) C226 .017(2) .022(2) .030(3) .000(2) .010(2) -.003(2) C21 .020(2) .023(3) .037(3) -.004(2) .013(2) .005(2) C22 .020(2) .024(3) .021(2) -.007(2) .005(2) .005(2) C23 .025(3) .022(2) .030(3) -.012(2) .018(2) -.004(2) C24 .019(2) .021(2) .027(3) -.004(2) .014(2) .001(2) C25 .013(2) .024(2) .027(3) -.008(2) .010(2) -.005(2) C26 .022(2) .017(2) .033(3) -.010(2) .015(2) -.008(2) C211 .030(3) .026(3) .066(4) .006(2) .015(3) .013(3) C212 .028(3) .042(3) .031(3) -.009(2) .007(2) .008(2) C213 .036(3) .035(3) .028(3) -.008(2) .017(2) -.011(2) C214 .023(3) .030(3) .039(3) .000(2) .016(2) .002(2) C215 .023(3) .045(3) .025(3) -.007(2) .007(2) -.003(2) C216 .043(3) .022(3) .069(4) -.006(3) .035(3) -.014(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 . 2.122(4) yes Ru1 C14 . 2.185(4) no Ru1 C11 . 2.189(5) no Ru1 C13 . 2.189(5) no Ru1 C15 . 2.195(4) no Ru1 C16 . 2.200(5) no Ru1 C12 . 2.203(5) no Ru1 Cl11 . 2.416(2) yes Ru1 Cl12 . 2.4361(14) yes N1 C126 . 1.347(6) no N1 C122 . 1.358(6) no C122 C123 . 1.364(7) no C123 C124 . 1.398(7) no C124 C125 . 1.378(7) no C125 C126 . 1.377(7) no C11 C12 . 1.424(7) no C11 C16 . 1.443(7) no C11 C111 . 1.502(7) no C12 C13 . 1.444(7) no C12 C112 . 1.502(7) no C13 C14 . 1.397(7) no C13 C113 . 1.542(7) no C14 C15 . 1.453(7) no C14 C114 . 1.512(7) no C15 C16 . 1.412(6) no C15 C115 . 1.500(6) no C16 C116 . 1.513(7) no Ru2 N2 . 2.120(4) yes Ru2 C24 . 2.177(4) no Ru2 C26 . 2.193(4) no Ru2 C25 . 2.195(4) no Ru2 C21 . 2.202(5) no Ru2 C22 . 2.199(4) no Ru2 C23 . 2.218(4) no Ru2 Cl21 . 2.407(2) yes Ru2 Cl22 . 2.4358(14) yes N2 C222 . 1.350(6) no N2 C226 . 1.345(6) no C222 C223 . 1.375(7) no C223 C224 . 1.378(8) no C224 C225 . 1.371(8) no C225 C226 . 1.382(7) no C21 C26 . 1.421(7) no C21 C22 . 1.439(7) no C21 C211 . 1.508(7) no C22 C23 . 1.419(7) no C22 C212 . 1.529(6) no C23 C24 . 1.452(7) no C23 C213 . 1.505(6) no C24 C25 . 1.419(6) no C24 C214 . 1.501(7) no C25 C26 . 1.430(7) no C25 C215 . 1.512(6) no C26 C216 . 1.516(7) no _cod_database_code 2006346