#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2008647.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_2008647 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 852 _journal_page_last 854 _publ_section_title ; Di-\m-chloro-bis{chloro[(4a,5,6,7,8,8a-\h^6^)-1,2,3,4- tetrahydronaphthalene]ruthenium(II)} ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Mark Bown' 'Martin A. Bennett' _chemical_formula_moiety 'C20 H24 Cl4 Ru2' _chemical_formula_sum 'C20 H24 Cl4 Ru2' _chemical_formula_iupac '[Ru2 Cl4 (C10 H12)2]' _chemical_formula_weight 608.36 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 7.552(2) _cell_length_b 18.013(3) _cell_length_c 8.057(2) _cell_angle_alpha 90 _cell_angle_beta 105.02(2) _cell_angle_gamma 90 _cell_volume 1058.6(5) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.908 _diffrn_ambient_temperature 296.2 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy Ru1 .19580(3) .061300(10) .09125(3) .03604(8) Uani d ? . 1.000 Cl1 .17130(10) .10053(5) -.19810(10) .0563(3) Uani d ? . 1.000 Cl2 -.13810(10) .06459(4) .02140(10) .0487(2) Uani d ? . 1.000 C1 .0676(5) .1924(2) .3261(5) .0740(10) Uani d ? D 1.000 C2 .0180(10) .2527(5) .1920(10) .109(3) Uiso d ? PD .660(10) C2' .095(2) .2727(6) .279(2) .081(5) Uiso d ? PD .336 C3 .1810(10) .2886(5) .165(2) .118(4) Uiso d ? PD .664 C3' .129(2) .2700(10) .106(2) .106(7) Uiso d ? PD .336 C4 .3248(8) .2392(3) .1245(6) .096(2) Uani d ? D 1.000 C4a .3366(5) .1625(2) .2056(4) .0571(9) Uani d ? . 1.000 C5 .4638(5) .1086(3) .1776(6) .0790(10) Uani d ? . 1.000 C6 .4715(6) .0387(3) .2358(6) .0960(10) Uani d ? . 1.000 C7 .3499(8) .0153(3) .3294(5) .0870(10) Uani d ? . 1.000 C8a .2134(5) .1402(2) .3000(4) .0498(8) Uani d ? . 1.000 C8 .2201(6) .0657(2) .3630(4) .0670(10) Uani d ? . 1.000 H1a .1069 .2161 .4355 .089 Uiso d ? P .664 H1b -.0419 .1630 .3298 .089 Uiso d ? P .664 H2b -.0400 .2264 .0756 .093 Uiso d ? P .664 H2a -.0732 .2847 .2061 .093 Uiso d ? P .664 H3b .1553 .3294 .0969 .128 Uiso d ? P .664 H3a .2414 .3087 .2877 .128 Uiso d ? P .664 H4b .2943 .2361 .0010 .110 Uiso d ? P .664 H4a .4448 .2641 .1584 .110 Uiso d ? P .664 H5 .5480 .1230 .1140 .094 Uiso c ? . 1.000 H6 .5596 .0051 .2136 .115 Uiso c ? . 1.000 H7 .3543 -.0343 .3703 .104 Uiso c ? . 1.000 H8 .1375 .0502 .4273 .080 Uiso c ? . 1.000 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 .03220(10) .0393(2) .03500(10) .00440(10) .00580(10) -.00260(10) Cl1 .0709(6) .0573(6) .0427(4) .0027(5) .0182(4) .0044(4) Cl2 .0356(4) .0364(4) .0728(6) .0066(3) .0117(4) -.0057(4) C1 .065(2) .085(3) .074(3) .024(2) .023(2) -.030(2) C4 .135(5) .080(3) .078(3) -.063(3) .036(3) -.012(2) C4a .050(2) .070(2) .051(2) -.0250(10) .0120(10) -.0300(10) C5 .030(2) .124(3) .082(3) -.014(2) .015(2) -.057(3) C6 .057(2) .123(3) .078(3) .049(3) -.035(2) -.051(3) C7 .122(4) .068(3) .045(2) .045(2) -.025(2) .002(2) C8a .049(2) .065(2) .031(2) -.0020(10) .0040(10) -.0130(10) C8 .090(3) .075(2) .0330(10) -.006(2) .012(2) .005(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 Ru1 . 3 3.6785(9) yes Ru1 Cl1 . . 2.3970(10) yes Ru1 Cl2 . . 2.4380(10) yes Ru1 Cl2 . 3 2.4400(10) yes Ru1 C4a . . 2.190(4) yes Ru1 C5 . . 2.139(5) yes Ru1 C6 . . 2.145(5) yes Ru1 C7 . . 2.136(5) yes Ru1 C8a . . 2.180(4) yes Ru1 C8 . . 2.151(5) yes C1 C2 . . 1.510(10) no C1 C2' . . 1.520(10) no C1 C8a . . 1.503(7) no C1 H1a . . .95 no C1 H1b . . .99 no C2 C2' . . .86(2) no C2 C3 . . 1.460(10) no C2 C3' . . 1.26(2) no C2 H2b . . 1.04 no C2 H2a . . .93 no C2' C3 . . 1.28(2) no C2' C3' . . 1.48(2) no C2' H2a . . 1.27 no C2' H3a . . 1.26 no C3 C3' . . .63(3) no C3 C4 . . 1.510(10) no C3 H3b . . .91 no C3 H3a . . 1.04 no C3' C4 . . 1.550(10) no C3' H3b . . 1.09 no C4 C4a . . 1.520(8) no C4 H4b . . .96 no C4 H4a . . .98 no C4a C5 . . 1.425(8) no C4a C8a . . 1.404(6) no C5 C6 . . 1.340(10) no C5 H5 . . .95 no C6 C7 . . 1.400(10) no C6 H6 . . .95 no C7 C8 . . 1.413(9) no C7 H7 . . .95 no C8a C8 . . 1.432(7) no C8 H8 . . .95 no _cod_database_code 2008647