#------------------------------------------------------------------------------ #$Date: 2016-03-22 20:59:28 +0000 (Tue, 22 Mar 2016) $ #$Revision: 179043 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300587.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_4300587 _journal_name_full 'Inorganic Chemistry' _journal_year 2006 _chemical_formula_sum 'C21 H26 Cl2 N2 Ru' _chemical_formula_weight 478.41 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 105.81(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.052(6) _cell_length_b 22.714(4) _cell_length_c 9.890(6) _cell_measurement_temperature 150(1) _cell_volume 1956.5(18) _diffrn_ambient_temperature 150(1) _exptl_crystal_density_diffrn 1.624 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 4300587 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.59117(7) 0.15271(3) 0.88560(6) 0.0241(2) Uani 1 1 d . . . Cl1 Cl 0.6889(3) 0.05383(10) 0.9187(3) 0.0539(7) Uani 1 1 d . . . N1 N 0.5516(7) 0.1375(3) 1.0824(6) 0.0227(14) Uani 1 1 d . . . C1 C 0.8373(9) 0.1698(4) 0.9667(8) 0.0320(19) Uani 1 1 d . . . H1 H 0.8306 0.1473 1.0457 0.038 Uiso 1 1 calc R . . Cl2 Cl 0.4261(3) 0.23704(12) 0.8908(2) 0.0478(6) Uani 1 1 d . . . C2 C 0.7637(10) 0.2228(4) 0.9453(8) 0.032(2) Uani 1 1 d . . . H2 H 0.7083 0.2352 1.0092 0.039 Uiso 1 1 calc R . . N2 N 0.3670(11) 0.1111(5) 0.8271(8) 0.084(4) Uani 1 1 d . . . C3 C 0.7673(11) 0.2627(4) 0.8233(9) 0.040(2) Uani 1 1 d . . . H3A H 0.8678 0.2579 0.8028 0.048 Uiso 1 1 calc R . . H3B H 0.7602 0.3041 0.8526 0.048 Uiso 1 1 calc R . . C4 C 0.6400(11) 0.2519(5) 0.6875(9) 0.049(3) Uani 1 1 d . . . H4A H 0.5554 0.2801 0.6827 0.058 Uiso 1 1 calc R . . H4B H 0.6812 0.2595 0.6061 0.058 Uiso 1 1 calc R . . C5 C 0.5773(10) 0.1908(4) 0.6766(8) 0.036(2) Uani 1 1 d . . . H5 H 0.4692 0.1863 0.6575 0.043 Uiso 1 1 calc R . . C6 C 0.6659(10) 0.1399(5) 0.6925(8) 0.040(2) Uani 1 1 d . . . H6 H 0.6168 0.1027 0.6866 0.048 Uiso 1 1 calc R . . C7 C 0.8385(10) 0.1423(4) 0.7188(8) 0.041(2) Uani 1 1 d . . . H7A H 0.8650 0.1775 0.6713 0.049 Uiso 1 1 calc R . . H7B H 0.8719 0.1073 0.6754 0.049 Uiso 1 1 calc R . . C8 C 0.9282(10) 0.1445(4) 0.8739(8) 0.039(2) Uani 1 1 d . . . H8A H 0.9611 0.1041 0.9062 0.047 Uiso 1 1 calc R . . H8B H 1.0218 0.1685 0.8839 0.047 Uiso 1 1 calc R . . C9 C 0.6401(9) 0.1580(4) 1.2061(7) 0.0310(19) Uani 1 1 d . . . H9 H 0.7253 0.1825 1.2070 0.037 Uiso 1 1 calc R . . C10 C 0.6087(10) 0.1437(4) 1.3329(8) 0.033(2) Uani 1 1 d . . . H10 H 0.6750 0.1569 1.4194 0.039 Uiso 1 1 calc R . . C11 C 0.4835(10) 0.1111(4) 1.3315(8) 0.0310(19) Uani 1 1 d . . . H11 H 0.4593 0.1020 1.4168 0.037 Uiso 1 1 calc R . . C12 C 0.3904(10) 0.0911(4) 1.2036(8) 0.034(2) Uani 1 1 d . . . H12 H 0.3021 0.0679 1.2005 0.040 Uiso 1 1 calc R . . C13 C 0.4281(9) 0.1053(3) 1.0813(7) 0.0251(17) Uani 1 1 d . . . C14 C 0.3332(10) 0.0838(4) 0.9396(8) 0.041(2) Uani 1 1 d . . . H14A H 0.3493 0.0409 0.9331 0.050 Uiso 1 1 calc R . . H14B H 0.2233 0.0902 0.9330 0.050 Uiso 1 1 calc R . . C15 C 0.1251(9) 0.0536(4) 0.4203(8) 0.033(2) Uani 1 1 d . . . C16 C 0.0998(10) 0.1060(4) 0.4729(9) 0.040(2) Uani 1 1 d . . . H16 H 0.0254 0.1315 0.4155 0.048 Uiso 1 1 calc R . . C17 C 0.1759(10) 0.1244(4) 0.6047(10) 0.042(2) Uani 1 1 d . . . H17 H 0.1503 0.1609 0.6391 0.050 Uiso 1 1 calc R . . C18 C 0.2891(10) 0.0901(4) 0.6874(8) 0.036(2) Uani 1 1 d . . . C19 C 0.3234(10) 0.0368(4) 0.6362(9) 0.040(2) Uani 1 1 d . . . H19 H 0.4038 0.0129 0.6911 0.049 Uiso 1 1 calc R . . C20 C 0.2395(10) 0.0184(4) 0.5038(8) 0.036(2) Uani 1 1 d . . . H20 H 0.2606 -0.0189 0.4697 0.044 Uiso 1 1 calc R . . C21 C 0.0296(11) 0.0317(5) 0.2788(9) 0.062(3) Uani 1 1 d . . . H21A H -0.0594 0.0099 0.2910 0.074 Uiso 1 1 calc R . . H21B H 0.0921 0.0057 0.2376 0.074 Uiso 1 1 calc R . . H21C H -0.0057 0.0653 0.2162 0.074 Uiso 1 1 calc R . . C801 H 0.8005(9) 0.1963(6) 0.9560(8) 0.040 Uiso 0.00 1 d P . . C901 H 0.6216(9) 0.1654(6) 0.6846(8) 0.040 Uiso 0.00 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0252(3) 0.0252(4) 0.0217(3) -0.0016(3) 0.0059(2) -0.0041(3) Cl1 0.0824(19) 0.0243(13) 0.0692(15) -0.0007(11) 0.0448(14) 0.0048(13) N1 0.027(3) 0.015(4) 0.024(3) 0.003(2) 0.004(3) 0.000(3) C1 0.026(4) 0.033(5) 0.036(4) 0.000(4) 0.007(3) -0.002(4) Cl2 0.0405(13) 0.0515(16) 0.0572(14) 0.0224(12) 0.0234(11) 0.0162(12) C2 0.035(5) 0.033(5) 0.032(4) -0.007(4) 0.014(4) -0.015(4) N2 0.069(6) 0.155(11) 0.029(4) -0.013(5) 0.016(4) -0.086(7) C3 0.049(6) 0.033(5) 0.048(5) -0.003(4) 0.026(4) -0.008(5) C4 0.054(6) 0.049(6) 0.046(5) 0.021(5) 0.019(5) 0.004(5) C5 0.024(4) 0.059(7) 0.027(4) 0.012(4) 0.012(3) -0.006(5) C6 0.040(5) 0.060(7) 0.024(4) -0.010(4) 0.015(4) -0.017(5) C7 0.033(5) 0.054(7) 0.039(4) -0.006(4) 0.016(4) 0.000(5) C8 0.031(5) 0.046(6) 0.040(4) -0.001(4) 0.009(4) 0.000(5) C9 0.036(5) 0.032(5) 0.023(4) -0.006(3) 0.005(3) -0.005(4) C10 0.036(5) 0.037(5) 0.025(4) 0.002(4) 0.006(3) 0.009(4) C11 0.045(5) 0.022(5) 0.029(4) -0.003(3) 0.016(4) 0.003(4) C12 0.041(5) 0.029(5) 0.035(4) 0.006(4) 0.018(4) -0.004(4) C13 0.031(5) 0.016(4) 0.027(4) 0.005(3) 0.006(3) 0.003(4) C14 0.037(5) 0.053(6) 0.026(4) -0.001(4) -0.004(4) -0.030(5) C15 0.031(5) 0.041(6) 0.028(4) 0.008(4) 0.008(3) -0.007(4) C16 0.028(5) 0.043(6) 0.045(5) 0.012(4) 0.005(4) -0.002(4) C17 0.036(5) 0.030(5) 0.066(6) -0.018(5) 0.024(5) -0.008(4) C18 0.040(5) 0.041(6) 0.029(4) -0.014(4) 0.013(4) -0.018(5) C19 0.035(5) 0.034(5) 0.045(5) 0.017(4) 0.000(4) -0.004(4) C20 0.038(5) 0.035(5) 0.037(4) -0.012(4) 0.012(4) -0.007(4) C21 0.044(6) 0.106(10) 0.033(5) -0.001(5) 0.006(4) -0.033(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N1 2.102(6) . ? Ru1 N2 2.169(8) . ? Ru1 C1 2.187(8) . ? Ru1 C2 2.196(8) . ? Ru1 C5 2.212(7) . ? Ru1 C6 2.212(7) . ? Ru1 Cl1 2.404(3) . ? Ru1 Cl2 2.438(3) . ? Ru1 C801 2.082(9) . ? Ru1 C901 2.100(8) . ? N1 C13 1.334(10) . ? N1 C9 1.349(9) . ? C1 C2 1.365(12) . ? C1 C8 1.503(11) . ? C1 H1 0.9500 . ? C2 C3 1.517(11) . ? C2 H2 0.9500 . ? N2 C14 1.379(11) . ? N2 C18 1.451(10) . ? C3 C4 1.532(12) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.492(13) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.390(13) . ? C5 H5 0.9500 . ? C6 C7 1.513(12) . ? C6 H6 0.9500 . ? C7 C8 1.529(11) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.397(11) . ? C9 H9 0.9500 . ? C10 C11 1.351(12) . ? C10 H10 0.9500 . ? C11 C12 1.391(11) . ? C11 H11 0.9500 . ? C12 C13 1.382(10) . ? C12 H12 0.9500 . ? C13 C14 1.511(10) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.344(13) . ? C15 C20 1.388(12) . ? C15 C21 1.515(11) . ? C16 C17 1.363(12) . ? C16 H16 0.9500 . ? C17 C18 1.367(13) . ? C17 H17 0.9500 . ? C18 C19 1.380(12) . ? C19 C20 1.387(11) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ?