#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009071.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_2009071 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _publ_section_title ; cis,trans-Bis(acetonitrile-N)(2,2'-bipyridine-N,N')dichlororuthenium(II) hemihydrate ; loop_ _publ_author_name 'Huh, Seong' 'Park, Seongsoon' 'Lough, Alan. J.' _chemical_formula_moiety 'C14 H14 Cl2 N4 Ru,0.5H2 O' _chemical_formula_sum 'C14 H15 Cl2 N4 O0.5 Ru' _chemical_formula_weight 419.27 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 14.7482(8) _cell_length_b 8.2538(6) _cell_length_c 26.6697(13) _cell_angle_alpha 90.00 _cell_angle_beta 100.420(3) _cell_angle_gamma 90.00 _cell_volume 3192.9(3) _cell_formula_units_Z 8 _cell_measurement_temperature 106(2) _exptl_crystal_density_diffrn 1.744 _diffrn_ambient_temperature 106(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 Ru1 -.30464(2) .55734(4) .393398(10) .01747(10) Uani d . 1 . . Ru Cl1 -.42390(6) .67191(13) .32989(3) .0229(2) Uani d . 1 . . Cl Cl2 -.18340(6) .45551(13) .45882(3) .0235(2) Uani d . 1 . . Cl N1 -.23263(18) .7667(4) .39337(10) .0168(7) Uani d . 1 . . N N2 -.2299(2) .5085(4) .33826(11) .0203(8) Uani d . 1 . . N N3 -.37861(19) .6286(4) .44613(10) .0180(7) Uani d . 1 . . N N4 -.3704(2) .3382(4) .39078(10) .0194(7) Uani d . 1 . . N C1 -.2334(2) .8943(5) .42500(13) .0199(9) Uani d . 1 . . C H1A -.2695 .8864 .4510 .024 Uiso calc R 1 . . H C2 -.1853(2) 1.0337(5) .42173(14) .0225(9) Uani d . 1 . . C H2A -.1887 1.1206 .4447 .027 Uiso calc R 1 . . H C3 -.1314(2) 1.0469(6) .38438(13) .0255(10) Uani d . 1 . . C H3A -.0973 1.1428 .3812 .031 Uiso calc R 1 . . H C4 -.1283(2) .9165(5) .35175(14) .0239(10) Uani d . 1 . . C H4A -.0915 .9224 .3260 .029 Uiso calc R 1 . . H C5 -.1786(2) .7791(5) .35674(12) .0202(9) Uani d . 1 . . C C6 -.1776(2) .6322(5) .32562(13) .0188(9) Uani d . 1 . . C C7 -.1258(2) .6162(6) .28678(13) .0261(10) Uani d . 1 . . C H7A -.0908 .7046 .2777 .031 Uiso calc R 1 . . H C8 -.1267(3) .4693(6) .26190(14) .0278(11) Uani d . 1 . . C H8A -.0914 .4556 .2357 .033 Uiso calc R 1 . . H C9 -.1786(2) .3428(6) .27491(13) .0275(10) Uani d . 1 . . C H9A -.1791 .2411 .2582 .033 Uiso calc R 1 . . H C10 -.2302(2) .3666(6) .31300(13) .0244(10) Uani d . 1 . . C H10A -.2671 .2801 .3216 .029 Uiso calc R 1 . . H C11 -.4245(2) .6716(5) .47400(13) .0207(9) Uani d D 1 . . C C12 -.4816(2) .7304(6) .50948(14) .0274(10) Uani d D 1 . . C H12A -.5395(12) .765(3) .4909(8) .041 Uiso d D 1 . . H H12B -.4903(18) .645(2) .5323(8) .041 Uiso d D 1 . . H H12C -.4510(16) .818(3) .5285(9) .041 Uiso d D 1 . . H C13 -.4037(2) .2149(5) .39255(13) .0209(9) Uani d D 1 . . C C14 -.4444(3) .0551(6) .39698(14) .0255(9) Uani d D 1 . . C H14A -.4234(16) -.018(2) .3738(9) .038 Uiso d D 1 . . H H14B -.5095(11) .063(3) .3893(9) .038 Uiso d D 1 . . H H14C -.4250(16) .016(3) .4309(7) .038 Uiso d D 1 . . H O1W -.5000 .4017(5) .2500 .0306(10) Uani d SD 1 . . O H1W -.468(2) .462(2) .2719(9) .060(17) Uiso d 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 .01982(17) .01486(18) .01835(16) -.00008(16) .00513(12) -.00048(15) Cl1 .0240(5) .0219(6) .0225(4) .0004(5) .0034(4) .0021(4) Cl2 .0249(5) .0179(6) .0262(5) .0020(5) .0010(4) -.0002(4) N1 .0164(16) .018(2) .0162(15) -.0018(14) .0032(13) .0008(14) N2 .0206(17) .019(2) .0207(15) .0012(14) .0012(13) -.0026(14) N3 .0170(16) .014(2) .0219(16) -.0012(14) .0006(14) .0003(14) N4 .0230(18) .015(2) .0208(16) .0035(16) .0062(14) .0023(15) C1 .020(2) .019(3) .0192(19) .0053(17) .0004(16) .0009(17) C2 .022(2) .015(3) .029(2) -.0010(19) .0016(17) -.0030(18) C3 .025(2) .019(3) .032(2) -.0033(19) .0027(18) .0036(19) C4 .025(2) .022(3) .027(2) .0006(19) .0105(17) .0025(18) C5 .021(2) .023(3) .0178(18) .0048(18) .0062(17) .0013(17) C6 .0181(19) .017(3) .0198(18) -.0002(18) .0010(16) .0012(17) C7 .023(2) .034(3) .022(2) -.0015(19) .0048(17) -.0007(19) C8 .024(2) .038(3) .023(2) .004(2) .0066(17) -.007(2) C9 .030(2) .028(3) .025(2) .001(2) .0058(18) -.010(2) C10 .023(2) .025(3) .026(2) -.0003(19) .0055(17) -.0026(19) C11 .022(2) .015(2) .0227(19) -.0027(19) -.0016(17) .0064(18) C12 .027(2) .026(3) .031(2) .002(2) .0099(19) .002(2) C13 .020(2) .021(3) .022(2) .005(2) .0060(17) -.0015(19) C14 .025(2) .021(3) .031(2) .001(2) .0057(18) .000(2) O1W .034(2) .032(3) .027(2) .000 .007(2) .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 Ru1 N1 . 2.028(3) yes Ru1 N2 . 2.031(3) yes Ru1 N3 . 2.017(3) yes Ru1 N4 . 2.048(4) yes Ru1 Cl1 . 2.4040(10) yes Ru1 Cl2 . 2.4122(10) yes N1 C1 . 1.351(5) ? N1 C5 . 1.371(4) ? N2 C10 . 1.350(5) ? N2 C6 . 1.359(5) ? N3 C11 . 1.148(4) ? N4 C13 . 1.135(5) ? C1 C2 . 1.363(5) ? C2 C3 . 1.387(5) ? C3 C4 . 1.390(6) ? C4 C5 . 1.375(5) ? C5 C6 . 1.471(5) ? C6 C7 . 1.400(5) ? C7 C8 . 1.381(6) ? C8 C9 . 1.376(6) ? C9 C10 . 1.389(5) ? C11 C12 . 1.459(5) ? C13 C14 . 1.463(6) ?