#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008988.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_2008988 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1483 _journal_page_last 1485 _publ_section_title ; Tetrakis(\m-6-chloropyridin-2-olato)methoxydiruthenium(II,III) ; loop_ _publ_author_name 'Youm, Kyoung-Tae' 'Kim, Youngmee' 'Jun, Moo-Jin' _chemical_formula_moiety 'C21 H15 Cl4 N4 O5 Ru2' _chemical_formula_sum 'C21 H15 Cl4 N4 O5 Ru2' _chemical_formula_iupac '[Ru2 O C H3 (C5 H3 Cl N O)4]' _chemical_formula_weight 747.31 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.3460(10) _cell_length_b 9.5160(10) _cell_length_c 15.0310(10) _cell_angle_alpha 96.620(10) _cell_angle_beta 103.760(10) _cell_angle_gamma 102.920(10) _cell_volume 1245.4(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.993 _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 Ru1 0.65421(3) 0.20324(2) 0.159858(15) 0.02561(9) Uani d . 1 . . Ru O5 0.7258(3) 0.1118(3) 0.03755(16) 0.0437(6) Uani d . 1 . . O C21 0.8293(6) 0.0247(6) 0.0442(3) 0.0768(16) Uani d . 1 . . C H21A 0.8435 -0.0018 -0.0160 0.115 Uiso calc R 1 . . H H21B 0.7900 -0.0623 0.0666 0.115 Uiso calc R 1 . . H H21C 0.9253 0.0787 0.0866 0.115 Uiso calc R 1 . . H Ru2 0.56319(3) 0.28713(2) 0.275842(15) 0.02430(9) Uani d . 1 . . Ru O1 0.8243(2) 0.3924(2) 0.19001(16) 0.0341(5) Uani d . 1 . . O N1 0.6819(3) 0.4989(3) 0.26910(17) 0.0287(5) Uani d . 1 . . N C1 0.7941(3) 0.5101(3) 0.2227(2) 0.0306(6) Uani d . 1 . . C C2 0.8703(4) 0.6485(4) 0.2122(2) 0.0411(8) Uani d . 1 . . C H2 0.9493 0.6577 0.1839 0.049 Uiso calc R 1 . . H C3 0.8297(5) 0.7704(4) 0.2434(3) 0.0491(9) Uani d . 1 . . C H3 0.8793 0.8619 0.2345 0.059 Uiso calc R 1 . . H C4 0.7153(5) 0.7586(4) 0.2879(3) 0.0453(9) Uani d . 1 . . C H4 0.6860 0.8406 0.3092 0.054 Uiso calc R 1 . . H C5 0.6472(4) 0.6224(3) 0.2992(2) 0.0353(7) Uani d . 1 . . C Cl1 0.50546(12) 0.59916(10) 0.35561(7) 0.0517(2) Uani d . 1 . . Cl O2 0.5273(3) 0.3017(3) 0.07055(15) 0.0342(5) Uani d . 1 . . O N2 0.3793(3) 0.3151(3) 0.17154(18) 0.0294(5) Uani d . 1 . . N C6 0.4101(4) 0.3350(3) 0.0889(2) 0.0315(7) Uani d . 1 . . C C7 0.3145(4) 0.3924(4) 0.0240(3) 0.0461(9) Uani d . 1 . . C H7 0.3399 0.4133 -0.0301 0.055 Uiso calc R 1 . . H C8 0.1836(5) 0.4175(5) 0.0408(3) 0.0563(10) Uani d . 1 . . C H8 0.1214 0.4576 -0.0013 0.068 Uiso calc R 1 . . H C9 0.1438(4) 0.3832(5) 0.1207(3) 0.0504(9) Uani d . 1 . . C H9 0.0523 0.3929 0.1314 0.060 Uiso calc R 1 . . H C10 0.2448(4) 0.3350(4) 0.1819(2) 0.0371(7) Uani d . 1 . . C Cl2 0.20191(11) 0.29316(13) 0.28288(7) 0.0553(3) Uani d . 1 . . Cl O3 0.4801(3) 0.0140(2) 0.12760(16) 0.0369(5) Uani d . 1 . . O N3 0.4447(3) 0.0691(3) 0.27185(18) 0.0316(6) Uani d . 1 . . N C11 0.4215(4) -0.0297(4) 0.1929(2) 0.0339(7) Uani d . 1 . . C C12 0.3352(4) -0.1746(4) 0.1825(3) 0.0481(9) Uani d . 1 . . C H12 0.3193 -0.2411 0.1284 0.058 Uiso calc R 1 . . H C13 0.2751(4) -0.2171(4) 0.2522(3) 0.0538(10) Uani d . 1 . . C H13 0.2171 -0.3127 0.2455 0.065 Uiso calc R 1 . . H C14 0.3000(5) -0.1185(4) 0.3328(3) 0.0519(10) Uani d . 1 . . C H14 0.2599 -0.1461 0.3810 0.062 Uiso calc R 1 . . H C15 0.3853(4) 0.0205(4) 0.3393(2) 0.0384(7) Uani d . 1 . . C Cl3 0.42395(12) 0.14713(11) 0.43982(6) 0.0527(2) Uani d . 1 . . Cl O4 0.7881(3) 0.1082(2) 0.24883(15) 0.0362(5) Uani d . 1 . . O N4 0.7595(3) 0.2602(3) 0.36986(17) 0.0307(6) Uani d . 1 . . N C16 0.8338(4) 0.1661(3) 0.3357(2) 0.0311(7) Uani d . 1 . . C C17 0.9579(4) 0.1338(4) 0.3953(3) 0.0430(8) Uani d . 1 . . C H17 1.0053 0.0675 0.3720 0.052 Uiso calc R 1 . . H C18 1.0095(4) 0.1978(4) 0.4861(3) 0.0508(10) Uani d . 1 . . C H18 1.0913 0.1753 0.5252 0.061 Uiso calc R 1 . . H C19 0.9381(4) 0.2987(4) 0.5207(2) 0.0483(9) Uani d . 1 . . C H19 0.9726 0.3463 0.5824 0.058 Uiso calc R 1 . . H C20 0.8166(4) 0.3243(4) 0.4606(2) 0.0359(7) Uani d . 1 . . C Cl4 0.72709(12) 0.44891(11) 0.50014(6) 0.0517(2) Uani d . 1 . . Cl 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 0.02686(15) 0.02551(15) 0.02461(15) 0.01018(11) 0.00558(10) 0.00138(10) O5 0.0390(13) 0.0554(16) 0.0354(12) 0.0183(12) 0.0090(10) -0.0068(11) C21 0.069(3) 0.094(4) 0.064(3) 0.050(3) 0.001(2) -0.022(3) Ru2 0.02723(14) 0.02195(14) 0.02358(14) 0.00630(10) 0.00728(10) 0.00297(9) O1 0.0296(11) 0.0344(12) 0.0397(12) 0.0083(9) 0.0127(10) 0.0047(10) N1 0.0302(13) 0.0256(13) 0.0290(13) 0.0082(10) 0.0051(10) 0.0036(10) C1 0.0294(15) 0.0310(16) 0.0266(15) 0.0046(13) 0.0020(12) 0.0048(12) C2 0.0411(19) 0.0362(18) 0.0369(18) -0.0058(15) 0.0078(15) 0.0073(14) C3 0.062(2) 0.0288(18) 0.044(2) -0.0036(16) 0.0041(18) 0.0096(15) C4 0.062(2) 0.0233(16) 0.045(2) 0.0135(16) 0.0045(17) 0.0024(14) C5 0.0413(18) 0.0271(16) 0.0339(17) 0.0101(14) 0.0044(14) 0.0010(13) Cl1 0.0603(6) 0.0448(5) 0.0576(6) 0.0232(4) 0.0263(5) -0.0005(4) O2 0.0353(12) 0.0435(13) 0.0297(11) 0.0179(10) 0.0108(9) 0.0105(10) N2 0.0280(13) 0.0282(13) 0.0318(13) 0.0095(11) 0.0072(11) 0.0026(10) C6 0.0311(16) 0.0309(16) 0.0312(16) 0.0099(13) 0.0050(13) 0.0042(13) C7 0.050(2) 0.060(2) 0.0347(18) 0.0279(19) 0.0089(16) 0.0136(17) C8 0.052(2) 0.074(3) 0.051(2) 0.040(2) 0.0047(18) 0.015(2) C9 0.0371(19) 0.061(2) 0.055(2) 0.0252(18) 0.0093(17) 0.0030(19) C10 0.0320(17) 0.0395(18) 0.0403(18) 0.0103(14) 0.0115(14) 0.0032(14) Cl2 0.0494(5) 0.0750(7) 0.0547(6) 0.0231(5) 0.0298(5) 0.0175(5) O3 0.0404(13) 0.0282(11) 0.0353(12) 0.0061(10) 0.0044(10) -0.0036(9) N3 0.0297(13) 0.0295(13) 0.0328(14) 0.0051(11) 0.0048(11) 0.0069(11) C11 0.0308(16) 0.0299(16) 0.0364(17) 0.0087(13) 0.0001(13) 0.0044(13) C12 0.048(2) 0.0293(18) 0.054(2) 0.0011(16) -0.0014(17) 0.0029(16) C13 0.042(2) 0.0320(19) 0.076(3) -0.0036(16) 0.0036(19) 0.0166(19) C14 0.045(2) 0.046(2) 0.063(2) 0.0003(17) 0.0152(18) 0.0278(19) C15 0.0366(17) 0.0361(18) 0.0410(18) 0.0071(14) 0.0073(14) 0.0127(14) Cl3 0.0626(6) 0.0559(6) 0.0388(5) 0.0059(5) 0.0202(4) 0.0109(4) O4 0.0412(13) 0.0305(12) 0.0352(12) 0.0171(10) 0.0020(10) 0.0017(9) N4 0.0326(14) 0.0284(13) 0.0273(13) 0.0039(11) 0.0036(11) 0.0073(10) C16 0.0309(16) 0.0233(15) 0.0349(17) 0.0036(12) 0.0027(13) 0.0089(12) C17 0.0404(19) 0.0363(18) 0.050(2) 0.0109(15) 0.0024(16) 0.0176(16) C18 0.045(2) 0.051(2) 0.046(2) 0.0069(18) -0.0065(17) 0.0213(18) C19 0.046(2) 0.056(2) 0.0281(17) -0.0046(18) -0.0038(15) 0.0100(16) C20 0.0418(18) 0.0301(16) 0.0295(16) -0.0026(14) 0.0092(14) 0.0050(13) Cl4 0.0608(6) 0.0518(5) 0.0384(5) 0.0076(4) 0.0186(4) -0.0057(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 Ru1 O2 . 2.029(2) yes Ru1 O4 . 2.040(2) yes Ru1 O1 . 2.040(2) yes Ru1 O3 . 2.059(2) yes Ru1 O5 . 2.250(2) yes Ru1 Ru2 . 2.2558(4) yes O5 C21 . 1.401(5) yes Ru2 N1 . 2.098(3) yes Ru2 N3 . 2.109(3) yes Ru2 N4 . 2.119(3) yes Ru2 N2 . 2.122(3) yes O1 C1 . 1.287(4) no N1 C5 . 1.345(4) no N1 C1 . 1.382(4) no C1 C2 . 1.396(5) no C2 C3 . 1.366(6) no C3 C4 . 1.381(6) no C4 C5 . 1.359(5) no C5 Cl1 . 1.723(4) no O2 C6 . 1.287(4) no N2 C10 . 1.354(4) no N2 C6 . 1.364(4) no C6 C7 . 1.405(5) no C7 C8 . 1.371(6) no C8 C9 . 1.391(6) no C9 C10 . 1.350(5) no C10 Cl2 . 1.726(3) no O3 C11 . 1.298(4) no N3 C15 . 1.345(4) no N3 C11 . 1.367(4) no C11 C12 . 1.403(5) no C12 C13 . 1.361(6) no C13 C14 . 1.381(6) no C14 C15 . 1.362(5) no C15 Cl3 . 1.730(4) no O4 C16 . 1.287(4) no N4 C20 . 1.354(4) no N4 C16 . 1.374(4) no C16 C17 . 1.404(5) no C17 C18 . 1.353(5) no C18 C19 . 1.405(6) no C19 C20 . 1.361(5) no C20 Cl4 . 1.725(4) no _cod_database_code 2008988