#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200798.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_2200798 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o978 _journal_page_last o979 _publ_section_title ; (\h^6^-Benzene)(diallylphenylphosphine)dichlororuthenium(II), the first structurally characterized complex with the diallylphosphine ligand ; _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 'Jensen, Svend B.' 'Spicer, Mark D.' _chemical_formula_moiety 'C18 H21 Cl2 P Ru' _chemical_formula_sum 'C18 H21 Cl2 P Ru' _chemical_formula_iupac '[Ru Cl2 (C6 H6) (C12 H15 P)]' _chemical_formula_weight 440.29 _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 7.128(5) _cell_length_b 9.995(5) _cell_length_c 25.55(2) _cell_angle_alpha 90 _cell_angle_beta 94.26(6) _cell_angle_gamma 90 _cell_volume 1815(2) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _exptl_crystal_density_diffrn 1.611 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 1.33428(3) -.27571(2) .938260(9) .01928(8) Uani d . 1 . . Ru Cl1 1.50940(11) -.43173(8) .88842(3) .02801(17) Uani d . 1 . . Cl Cl2 1.62223(10) -.15249(8) .95681(3) .02799(17) Uani d . 1 . . Cl P1 1.29744(10) -.16320(8) .85848(3) .02059(16) Uani d . 1 . . P C1 1.0298(4) -.2959(3) .94254(12) .0270(7) Uani d . 1 . . C C2 1.0935(4) -.1824(4) .97195(12) .0270(7) Uani d . 1 . . C C3 1.2414(5) -.1943(4) 1.01101(12) .0283(7) Uani d . 1 . . C C4 1.3178(5) -.3241(4) 1.02402(12) .0291(7) Uani d . 1 . . C C5 1.2560(4) -.4350(4) .99526(13) .0289(7) Uani d . 1 . . C C6 1.1152(4) -.4202(3) .95266(12) .0260(6) Uani d . 1 . . C C7 1.1680(4) -.0062(3) .86180(12) .0238(6) Uani d . 1 . . C C8 1.2302(5) .0835(3) .90125(13) .0305(7) Uani d . 1 . . C H8 1.3387 .0628 .9237 .037 Uiso calc R 1 . . H C9 1.1351(5) .2025(3) .90796(13) .0339(8) Uani d . 1 . . C H9 1.1784 .2632 .9348 .041 Uiso calc R 1 . . H C10 .9768(5) .2326(3) .87541(13) .0326(7) Uani d . 1 . . C H10 .9118 .3143 .8799 .039 Uiso calc R 1 . . H C11 .9133(5) .1447(3) .83662(13) .0308(7) Uani d . 1 . . C H11 .8039 .1657 .8146 .037 Uiso calc R 1 . . H C12 1.0085(4) .0251(3) .82944(12) .0262(6) Uani d . 1 . . C H12 .9645 -.035 .8025 .031 Uiso calc R 1 . . H C13 1.1834(4) -.2581(3) .80334(11) .0246(6) Uani d . 1 . . C H13A 1.1631 -.1971 .7729 .03 Uiso calc R 1 . . H H13B 1.2711 -.329 .7934 .03 Uiso calc R 1 . . H C14 .9989(4) -.3224(3) .81294(12) .0278(6) Uani d . 1 . . C H14 .8974 -.2649 .8197 .033 Uiso calc R 1 . . H C15 .9666(5) -.4514(4) .81275(13) .0351(8) Uani d . 1 . . C H15A 1.0644 -.5123 .8061 .042 Uiso calc R 1 . . H H15B .8453 -.484 .8192 .042 Uiso calc R 1 . . H C16 1.5202(4) -.1136(4) .83151(12) .0285(7) Uani d . 1 . . C H16A 1.5802 -.0431 .8542 .034 Uiso calc R 1 . . H H16B 1.6057 -.1917 .8329 .034 Uiso calc R 1 . . H C17 1.4997(4) -.0625(4) .77606(13) .0328(7) Uani d . 1 . . C H17 1.4349 .0196 .7697 .039 Uiso calc R 1 . . H C18 1.5651(5) -.1233(4) .73593(13) .0410(9) Uani d . 1 . . C H18A 1.6306 -.2057 .7408 .049 Uiso calc R 1 . . H H18B 1.547 -.0852 .7019 .049 Uiso calc R 1 . . H H1 .933(5) -.287(4) .9131(14) .030(9) Uiso d . 1 . . H H2 1.041(5) -.101(4) .9636(14) .031(9) Uiso d . 1 . . H H3 1.297(5) -.115(4) 1.0280(14) .034(10) Uiso d . 1 . . H H4 1.420(5) -.325(4) 1.0508(14) .028(9) Uiso d . 1 . . H H5 1.311(5) -.525(4) 1.0060(15) .044(11) Uiso d . 1 . . H H6 1.082(4) -.495(3) .9321(12) .017(8) Uiso d . 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 .01837(12) .02150(13) .01785(12) .00173(9) .00055(8) -.00110(9) Cl1 .0346(4) .0272(4) .0226(3) .0084(3) .0044(3) -.0010(3) Cl2 .0192(3) .0362(4) .0281(4) -.0009(3) -.0018(3) -.0060(3) P1 .0188(3) .0229(4) .0198(3) .0000(3) -.0003(3) -.0001(3) C1 .0210(14) .0370(19) .0233(15) .0010(13) .0045(11) .0003(13) C2 .0245(15) .0317(17) .0256(15) .0079(13) .0076(12) -.0013(13) C3 .0289(16) .037(2) .0201(14) -.0003(14) .0070(12) -.0058(13) C4 .0304(16) .0403(19) .0168(14) .0021(14) .0022(12) .0028(13) C5 .0280(16) .0323(18) .0274(16) .0024(14) .0092(12) .0077(14) C6 .0239(15) .0280(17) .0266(15) -.0052(13) .0048(12) -.0036(13) C7 .0225(14) .0238(15) .0251(14) .0016(12) .0007(11) .0041(12) C8 .0315(17) .0292(17) .0300(17) .0014(14) -.0038(13) -.0013(14) C9 .044(2) .0273(18) .0299(17) .0015(15) -.0021(14) -.0043(14) C10 .0431(19) .0231(16) .0325(17) .0072(14) .0082(14) .0052(14) C11 .0314(17) .0321(18) .0286(16) .0063(14) .0003(13) .0080(14) C12 .0299(16) .0273(16) .0211(14) .0001(13) -.0008(12) .0008(12) C13 .0246(15) .0288(17) .0204(14) .0002(12) .0001(11) -.0022(12) C14 .0239(15) .0352(17) .0236(14) -.0017(14) -.0027(11) -.0022(14) C15 .0341(18) .041(2) .0300(17) -.0068(15) .0028(14) -.0026(15) C16 .0224(14) .0362(18) .0270(15) -.0019(13) .0033(12) .0043(14) C17 .0257(16) .0384(19) .0340(17) -.0028(14) -.0001(13) .0149(15) C18 .0389(19) .058(3) .0258(16) -.0070(18) .0017(14) .0119(17) 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 C3 . 2.177(3) ? Ru1 C6 . 2.178(3) ? Ru1 C2 . 2.186(3) ? Ru1 C1 . 2.190(3) ? Ru1 C4 . 2.256(3) ? Ru1 C5 . 2.255(3) ? Ru1 P1 . 2.3258(16) ? Ru1 Cl2 . 2.4104(15) ? Ru1 Cl1 . 2.4182(14) ? P1 C7 . 1.826(3) ? P1 C13 . 1.837(3) ? P1 C16 . 1.845(3) ? C1 C6 . 1.398(5) ? C1 C2 . 1.417(5) ? C2 C3 . 1.402(5) ? C3 C4 . 1.437(5) ? C4 C5 . 1.383(5) ? C5 C6 . 1.433(5) ? C7 C12 . 1.391(4) ? C7 C8 . 1.396(5) ? C8 C9 . 1.386(5) ? C9 C10 . 1.384(5) ? C10 C11 . 1.376(5) ? C11 C12 . 1.393(4) ? C13 C14 . 1.500(4) ? C14 C15 . 1.309(5) ? C16 C17 . 1.503(4) ? C17 C18 . 1.307(5) ? _cod_database_code 2200798