#------------------------------------------------------------------------------ #$Date: 2012-01-03 17:39:29 +0000 (Tue, 03 Jan 2012) $ #$Revision: 31972 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007161.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_2007161 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 449 _journal_page_last 451 _publ_section_title ; Bis(acetylacetonato-O,O')(\h^4^-trans-2,4-hexadiene)ruthenium(II) 1/6-Ethanol ; _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _[local]_cod_cif_authors_sg_H-M 'R -3' loop_ _publ_author_name "Mel\'endez, Enrique" 'Ilarraza, Raimundo' 'Yap, Glenn P.A.' 'Rheingold, Arnold L.' _chemical_formula_sum 'C16.33 H25 O4.17 Ru' _chemical_formula_iupac '[Ru (C5 H7 O2)2 (C6 H10)] , 1/6C2 H6 O' _chemical_formula_weight 389.10 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 31.877(7) _cell_length_b 31.877(7) _cell_length_c 9.6140(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 8460(3) _cell_formula_units_Z 18 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.375 _diffrn_ambient_temperature 296(2) _refine_ls_R_factor_obs .0514 _refine_ls_wR_factor_obs .1010 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 Ru .440237(14) .121027(14) .61647(4) .03826(14) Uani d . 1 . Ru O1 .49816(13) .15941(13) .4853(4) .0553(10) Uani d . 1 . O O2 .46300(13) .07303(12) .6680(4) .0475(9) Uani d . 1 . O O3 .48904(12) .16375(13) .7663(4) .0492(9) Uani d . 1 . O O4 .42223(14) .17271(13) .5682(4) .0515(9) Uani d . 1 . O C1 .5672(2) .1783(3) .3541(8) .094(3) Uani d . 1 . C H1A .5627(2) .2049(3) .3279(8) .113 Uiso d R 1 . H H1B .5985(2) .1906(3) .3962(8) .113 Uiso d R 1 . H H1C .5651(2) .1599(3) .2729(8) .113 Uiso d R 1 . H C2 .5287(2) .1454(2) .4572(6) .059(2) Uani d . 1 . C C3 .5289(2) .1049(2) .5114(7) .066(2) Uani d . 1 . C H3A .5518(2) .0975(2) .4693(7) .079 Uiso d R 1 . H C4 .4991(2) .0732(2) .6116(6) .0534(15) Uani d . 1 . C C5 .5087(2) .0342(2) .6653(7) .077(2) Uani d . 1 . C H5A .4851(2) .0164(2) .7358(7) .093 Uiso d R 1 . H H5B .5060(2) .0127(2) .5917(7) .093 Uiso d R 1 . H H5C .5406(2) .0489(2) .7048(7) .093 Uiso d R 1 . H C6 .5284(3) .2286(2) .9222(7) .085(2) Uani d . 1 . C H6A .5427(3) .2094(2) .9482(7) .103 Uiso d R 1 . H H6B .5534(3) .2601(2) .8927(7) .103 Uiso d R 1 . H H6C .5117(3) .2319(2) 1.0006(7) .103 Uiso d R 1 . H C7 .4936(2) .2041(2) .8052(6) .0549(15) Uani d . 1 . C C8 .4686(2) .2260(2) .7495(7) .059(2) Uani d . 1 . C H8A .4738(2) .2550(2) .7954(7) .071 Uiso d R 1 . H C9 .4366(2) .2110(2) .6385(6) .0527(14) Uani d . 1 . C C10 .4155(3) .2422(2) .5959(8) .085(2) Uani d . 1 . C H10A .3953(3) .2268(2) .5165(8) .102 Uiso d R 1 . H H10B .3958(3) .2420(2) .6719(8) .102 Uiso d R 1 . H H10C .4390(3) .2751(2) .5730(8) .102 Uiso d R 1 . H C11 .3923(2) .0904(2) .9246(6) .061(2) Uani d . 1 . C H11A .3641(2) .0798(2) .9821(6) .073 Uiso d R 1 . H H11B .4029(2) .0670(2) .9283(6) .073 Uiso d R 1 . H H11C .4177(2) .1211(2) .9576(6) .073 Uiso d R 1 . H C12 .3817(2) .0967(2) .7774(6) .0509(14) Uani d . 1 . C H12A .3617(2) .1112(2) .7682(6) .061 Uiso d R 1 . H C13 .3726(2) .0625(2) .6754(6) .0489(13) Uani d . 1 . C H13A .3690(2) .0316(2) .6989(6) .059 Uiso d R 1 . H C14 .3708(2) .0754(2) .5341(6) .0512(14) Uani d . 1 . C H14A .3503(2) .0883(2) .5090(6) .061 Uiso d R 1 . H C15 .4012(2) .0718(2) .4395(6) .0566(15) Uani d . 1 . C H15A .4010(2) .0416(2) .4419(6) .068 Uiso d R 1 . H C16 .4085(3) .0903(3) .2932(6) .083(2) Uani d . 1 . C H16A .3899(3) .0655(3) .2265(6) .099 Uiso d R 1 . H H16B .3985(3) .1142(3) .2917(6) .099 Uiso d R 1 . H H16C .4422(3) .1053(3) .2703(6) .099 Uiso d R 1 . H O91 .0000 .0000 .282(5) .25(2) Uani d SP .50 . O C92 .0000 .0000 1.854(8) .27(5) Uani d SP .50 . C C93 .0000 .0000 .0000 .26(3) Uani d S 1 . C 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 .0384(2) .0369(2) .0404(2) .0195(2) -.0010(2) -.0013(2) O1 .051(2) .047(2) .059(2) .018(2) .012(2) .002(2) O2 .050(2) .047(2) .055(2) .031(2) -.007(2) -.003(2) O3 .045(2) .045(2) .057(2) .023(2) -.010(2) -.014(2) O4 .061(2) .048(2) .053(2) .034(2) .001(2) .008(2) C1 .070(5) .085(5) .103(6) .021(4) .038(4) .005(5) C2 .045(3) .060(4) .059(4) .015(3) .003(3) -.014(3) C3 .047(3) .073(4) .083(5) .035(3) .003(3) -.015(4) C4 .045(3) .060(4) .062(4) .031(3) -.015(3) -.021(3) C5 .079(5) .085(5) .093(5) .060(4) -.021(4) -.023(4) C6 .079(5) .076(5) .100(6) .037(4) -.031(4) -.045(4) C7 .042(3) .053(3) .059(4) .015(3) .000(3) -.012(3) C8 .061(4) .044(3) .073(4) .027(3) .009(3) -.007(3) C9 .059(4) .046(3) .062(4) .032(3) .019(3) .016(3) C10 .116(6) .074(5) .095(5) .070(5) .007(5) .010(4) C11 .075(4) .065(4) .044(3) .037(3) .010(3) .008(3) C12 .038(3) .057(4) .057(4) .024(3) .008(3) .012(3) C13 .041(3) .045(3) .051(3) .014(3) .002(3) .002(3) C14 .043(3) .054(3) .049(3) .019(3) -.012(3) -.003(3) C15 .060(4) .055(4) .047(3) .023(3) -.008(3) -.013(3) C16 .086(5) .113(6) .045(4) .047(5) -.006(4) -.001(4) O91 .26(3) .26(3) .25(5) .128(15) .000 .000 C92 .28(6) .28(6) .24(10) .14(3) .000 .000 C93 .17(3) .17(3) .44(12) .085(14) .000 .000 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 O4 . 2.051(3) yes Ru O2 . 2.055(3) yes Ru O3 . 2.057(3) yes Ru O1 . 2.058(4) yes Ru C14 . 2.104(5) yes Ru C13 . 2.104(5) yes Ru C15 . 2.226(5) yes Ru C12 . 2.242(5) yes O1 C2 . 1.288(7) no O2 C4 . 1.269(6) no O3 C7 . 1.277(6) no O4 C9 . 1.265(6) no C1 C2 . 1.517(8) no C2 C3 . 1.394(9) no C3 C4 . 1.375(8) no C4 C5 . 1.510(8) no C6 C7 . 1.498(8) no C7 C8 . 1.402(8) no C8 C9 . 1.387(8) no C9 C10 . 1.509(8) yes C11 C12 . 1.491(7) yes C12 C13 . 1.385(7) yes C13 C14 . 1.429(7) yes C14 C15 . 1.376(7) yes C15 C16 . 1.498(8) yes O91 C92 10_557 1.31(7) no C92 O91 10_557 1.31(7) no C92 C93 1_557 1.40(8) no C93 C92 10_557 1.40(8) no C93 C92 1_553 1.40(8) no _cod_database_code 2007161