#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011461.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_2011461 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e429 _journal_page_last e429 _publ_section_title ; (n-Butyldiphenylphosphine)dichloro(\h^6^-p-cymeme)ruthenium(II) ; loop_ _publ_author_name 'Bruno, Giuseppe' 'Panzalorto, Manuela' "Nicol\'o, Francesco" 'Arena, Carmela Grazia' 'Cardiano, Paola' _chemical_formula_moiety 'C26 H33 Cl2 P Ru' _chemical_formula_sum 'C26 H33 Cl2 P Ru' _chemical_formula_iupac '[Ru Cl2 (C10 H14) (C16 H19 P)]' _chemical_formula_weight 548.46 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.574(3) _cell_length_b 12.983(4) _cell_length_c 19.239(6) _cell_angle_alpha 90.00 _cell_angle_beta 103.99(2) _cell_angle_gamma 90.00 _cell_volume 2562.8(13) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.421 _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 Ru .36886(6) .14112(5) .07271(3) .0397(2) Uani d . 1 . . Ru Cl1 .2865(2) -.02495(18) .09697(12) .0593(6) Uani d . 1 . . Cl Cl2 .58256(18) .08679(19) .13848(11) .0561(6) Uani d . 1 . . Cl C1 .3060(8) .1089(7) -.0442(4) .051(2) Uani d . 1 . . C H1 .2888 .0461 -.0678 .080 Uiso calc R 1 . . H C2 .4300(8) .1490(7) -.0308(4) .052(2) Uani d . 1 . . C H2 .4943 .1135 -.0465 .080 Uiso calc R 1 . . H C3 .4616(8) .2434(7) .0064(4) .053(2) Uani d . 1 . . C C4 .3616(8) .2959(7) .0285(4) .049(2) Uani d . 1 . . C H4 .3794 .3583 .0527 .080 Uiso calc R 1 . . H C5 .2325(8) .2539(7) .0140(4) .052(2) Uani d . 1 . . C H5 .1676 .2892 .0293 .080 Uiso calc R 1 . . H C6 .2028(7) .1614(7) -.0225(4) .051(2) Uani d . 1 . . C C7 .5983(9) .2839(9) .0186(5) .072(3) Uani d . 1 . . C H7 .6583 .2269 .0363 .080 Uiso calc R 1 . . H C8 .6274(11) .3690(10) .0727(6) .107(4) Uani d . 1 . . C H8A .7156 .3918 .0781 .080 Uiso calc R 1 . . H H8B .6163 .3444 .1179 .080 Uiso calc R 1 . . H H8C .5689 .4255 .0567 .080 Uiso calc R 1 . . H C9 .6214(12) .3190(11) -.0530(6) .116(5) Uani d . 1 . . C H9A .6021 .2634 -.0868 .080 Uiso calc R 1 . . H H9B .7108 .3393 -.0466 .080 Uiso calc R 1 . . H H9C .5657 .3765 -.0707 .080 Uiso calc R 1 . . H C10 .0655(8) .1153(8) -.0400(5) .076(3) Uani d . 1 . . C H10A .0655 .0515 -.0652 .080 Uiso calc R 1 . . H H10B .0059 .1625 -.0695 .080 Uiso calc R 1 . . H H10C .0390 .1031 .0036 .080 Uiso calc R 1 . . H P .34635(19) .19204(18) .18645(11) .0422(5) Uani d . 1 . . P C11 .3936(9) .0960(7) .2563(4) .057(2) Uani d . 1 . . C H11A .3376 .0364 .2429 .080 Uiso calc R 1 . . H H11B .4819 .0742 .2576 .080 Uiso calc R 1 . . H C12 .3885(11) .1285(9) .3335(5) .084(3) Uani d . 1 . . C H12A .2992 .1451 .3336 .080 Uiso calc R 1 . . H H12B .4402 .1904 .3464 .080 Uiso calc R 1 . . H C13 .4395(12) .0441(14) .3917(7) .164(5) Uani d D 1 . . C H13A .4202 .0633 .4367 .080 Uiso calc R 1 . . H H13B .3985 -.0217 .3765 .080 Uiso calc R 1 . . H C14 .5863(12) .0371(14) .4001(7) .164(5) Uani d D 1 . . C H14A .6222 -.0135 .4358 .080 Uiso calc R 1 . . H H14B .6253 .1029 .4146 .080 Uiso calc R 1 . . H H14C .6038 .0176 .3552 .080 Uiso calc R 1 . . H C15 .4457(7) .3046(7) .2196(4) .048(2) Uani d . 1 . . C C16 .4017(8) .4034(8) .2023(5) .059(2) Uani d . 1 . . C H16 .3156 .4128 .1771 .080 Uiso calc R 1 . . H C17 .4802(9) .4894(8) .2210(5) .066(3) Uani d . 1 . . C H17 .4471 .5551 .2092 .080 Uiso calc R 1 . . H C18 .6089(9) .4753(9) .2575(6) .073(3) Uani d . 1 . . C H18 .6635 .5318 .2708 .080 Uiso calc R 1 . . H C19 .6548(9) .3788(9) .2736(5) .072(3) Uani d . 1 . . C H19 .7417 .3701 .2976 .080 Uiso calc R 1 . . H C20 .5765(8) .2921(8) .2556(4) .055(2) Uani d . 1 . . C H20 .6107 .2267 .2674 .080 Uiso calc R 1 . . H C21 .1812(7) .2253(6) .1924(4) .0425(19) Uani d . 1 . . C C22 .1550(8) .2904(7) .2448(5) .055(2) Uani d . 1 . . C H22 .2235 .3225 .2769 .080 Uiso calc R 1 . . H C23 .0273(8) .3079(7) .2495(5) .057(2) Uani d . 1 . . C H23 .0104 .3521 .2842 .080 Uiso calc R 1 . . H C24 -.0722(8) .2598(8) .2030(6) .067(3) Uani d . 1 . . C H24 -.1572 .2712 .2067 .080 Uiso calc R 1 . . H C25 -.0508(8) .1940(8) .1501(5) .063(3) Uani d . 1 . . C H25 -.1203 .1619 .1186 .080 Uiso calc R 1 . . H C26 .0773(7) .1770(7) .1450(5) .052(2) Uani d . 1 . . C H26 .0934 .1333 .1098 .080 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 Ru .0304(3) .0478(4) .0416(4) .0073(3) .0103(2) .0013(4) Cl1 .0600(14) .0513(13) .0676(15) .0009(11) .0176(11) .0044(12) Cl2 .0352(11) .0783(16) .0536(13) .0184(11) .0083(9) -.0025(12) C1 .050(5) .062(6) .040(5) .005(4) .010(4) .001(4) C2 .051(5) .067(6) .039(4) .011(5) .014(4) .002(5) C3 .050(5) .065(6) .045(5) .006(5) .017(4) .017(5) C4 .042(5) .054(5) .051(5) .005(4) .013(4) .005(4) C5 .038(5) .065(6) .053(5) .015(4) .012(4) .012(5) C6 .036(4) .075(7) .039(4) .003(4) .006(3) .008(5) C7 .051(6) .100(9) .067(7) -.021(6) .019(5) .002(6) C8 .079(8) .163(13) .080(8) -.046(9) .019(6) -.010(9) C9 .097(9) .161(13) .101(10) -.052(9) .048(8) -.012(9) C10 .039(5) .116(9) .066(6) -.004(5) .000(4) .017(6) P .0308(10) .0506(13) .0458(12) .0063(10) .0104(9) .0003(11) C11 .058(5) .059(6) .060(6) .008(5) .024(5) .003(5) C12 .077(7) .112(9) .065(6) .020(7) .022(5) .009(7) C13 .172(11) .225(13) .075(6) .037(13) -.011(8) -.010(8) C14 .172(11) .225(13) .075(6) .037(13) -.011(8) -.010(8) C15 .037(5) .062(6) .047(5) .003(4) .014(4) -.011(4) C16 .043(5) .070(6) .066(6) -.003(5) .019(4) .000(5) C17 .052(6) .057(6) .086(7) -.004(5) .014(5) -.009(5) C18 .053(6) .081(8) .089(8) -.014(6) .025(6) -.031(7) C19 .031(5) .119(10) .066(6) -.008(6) .011(4) -.034(7) C20 .040(5) .079(7) .045(5) .007(5) .012(4) -.008(5) C21 .037(4) .049(5) .046(5) .000(4) .019(4) .000(4) C22 .048(5) .061(6) .060(6) .000(4) .021(4) -.007(5) C23 .049(5) .058(6) .070(6) .013(5) .029(5) .000(5) C24 .035(5) .081(7) .092(8) .010(5) .031(5) .013(6) C25 .025(4) .076(6) .086(7) -.002(4) .010(4) .001(6) C26 .032(4) .057(6) .069(6) .003(4) .016(4) -.004(4) 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 Ru C5 . 2.170(8) y Ru C4 . 2.176(8) y Ru C1 . 2.225(8) y Ru C6 . 2.225(8) y Ru C3 . 2.228(8) y Ru C2 . 2.241(8) y Ru P . 2.352(2) y Ru Cl1 . 2.413(2) y Ru Cl2 . 2.413(2) y C1 C2 . 1.376(11) ? C1 C6 . 1.432(11) ? C2 C3 . 1.418(12) ? C3 C4 . 1.408(11) ? C3 C7 . 1.502(12) ? C4 C5 . 1.433(11) ? C5 C6 . 1.388(12) ? C6 C10 . 1.530(11) ? C7 C8 . 1.498(13) ? C7 C9 . 1.526(13) ? P C11 . 1.813(9) no P C15 . 1.822(9) no P C21 . 1.829(7) no C11 C12 . 1.557(12) no C12 C13 . 1.565(17) no C13 C14 . 1.524(5) no C15 C16 . 1.378(12) ? C15 C20 . 1.399(11) ? C16 C17 . 1.386(12) ? C17 C18 . 1.385(12) ? C18 C19 . 1.352(14) ? C19 C20 . 1.390(12) ? C21 C22 . 1.394(10) ? C21 C26 . 1.394(11) ? C22 C23 . 1.394(11) ? C23 C24 . 1.357(13) ? C24 C25 . 1.389(12) ? C25 C26 . 1.399(10) ?