data_1100868 _chemical_name_common 'RuCl2(H2IMes)(=CH-Ph-N=CH-Ph).solv' _chemical_formula_moiety 'C35 H37 Cl2 N3 Ru' _chemical_formula_sum 'C35 H37 Cl2 N3 Ru' _chemical_formula_weight 671.65 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/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 27.76(4) _cell_length_b 15.49(2) _cell_length_c 17.149(5) _cell_angle_alpha 90.00 _cell_angle_beta 92.59(4) _cell_angle_gamma 90.00 _cell_volume 7366(15) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 8020 _cell_measurement_theta_min 2.58 _cell_measurement_theta_max 27.02 _exptl_crystal_description block _exptl_crystal_colour darkgreen _exptl_crystal_size_max 0.75 _exptl_crystal_size_mid 0.70 _exptl_crystal_size_min 0.65 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.211 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2768 _exptl_absorpt_coefficient_mu 0.595 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details 'program SADABS' _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_standards_decay_% ? _diffrn_reflns_number 20346 _diffrn_reflns_av_R_equivalents 0.0596 _diffrn_reflns_av_sigmaI/netI 0.0610 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6369 _reflns_number_gt 4290 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0067P)^2^+41.3157P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6369 _refine_ls_number_parameters 401 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0996 _refine_ls_R_factor_gt 0.0586 _refine_ls_wR_factor_ref 0.1692 _refine_ls_wR_factor_gt 0.1214 _refine_ls_goodness_of_fit_ref 1.176 _refine_ls_restrained_S_all 1.176 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 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 Ru Ru 0.159305(19) 0.57300(4) 0.05088(3) 0.05459(18) Uani 1 1 d . . . Cl1 Cl 0.20587(7) 0.66486(12) 0.13205(11) 0.0706(5) Uani 1 1 d . . . Cl2 Cl 0.14251(7) 0.45126(13) -0.02697(10) 0.0732(5) Uani 1 1 d . . . C11 C 0.1292(2) 0.5294(4) 0.1499(3) 0.0529(14) Uani 1 1 d . . . N12 N 0.09413(19) 0.5663(4) 0.1904(3) 0.0623(14) Uani 1 1 d . . . C13 C 0.0908(3) 0.5312(7) 0.2694(4) 0.094(3) Uani 1 1 d . . . H13A H 0.0590 0.5078 0.2770 0.113 Uiso 1 1 calc R . . H13B H 0.0978 0.5753 0.3085 0.113 Uiso 1 1 calc R . . C14 C 0.1280(3) 0.4620(6) 0.2739(4) 0.088(3) Uani 1 1 d . . . H14A H 0.1513 0.4718 0.3167 0.105 Uiso 1 1 calc R . . H14B H 0.1134 0.4056 0.2799 0.105 Uiso 1 1 calc R . . N15 N 0.1504(2) 0.4701(4) 0.1972(3) 0.0635(14) Uani 1 1 d . . . C21 C 0.0564(3) 0.6223(5) 0.1614(4) 0.0703(19) Uani 1 1 d . . . C22 C 0.0588(3) 0.7097(6) 0.1763(5) 0.077(2) Uani 1 1 d . . . C23 C 0.0213(3) 0.7616(6) 0.1458(5) 0.090(2) Uani 1 1 d . . . H23 H 0.0228 0.8209 0.1544 0.108 Uiso 1 1 calc R . . C24 C -0.0178(3) 0.7286(6) 0.1037(5) 0.083(2) Uani 1 1 d . . . C25 C -0.0200(3) 0.6414(7) 0.0915(5) 0.082(2) Uani 1 1 d . . . H25 H -0.0464 0.6185 0.0633 0.098 Uiso 1 1 calc R . . C26 C 0.0165(3) 0.5854(5) 0.1202(4) 0.0687(18) Uani 1 1 d . . . C27 C 0.1010(3) 0.7484(6) 0.2219(6) 0.105(3) Uani 1 1 d . . . H27A H 0.0957 0.7445 0.2767 0.157 Uiso 1 1 calc R . . H27B H 0.1045 0.8079 0.2075 0.157 Uiso 1 1 calc R . . H27C H 0.1299 0.7175 0.2105 0.157 Uiso 1 1 calc R . . C28 C -0.0573(4) 0.7886(8) 0.0709(6) 0.124(4) Uani 1 1 d . . . H28A H -0.0614 0.8357 0.1063 0.186 Uiso 1 1 calc R . . H28B H -0.0870 0.7571 0.0645 0.186 Uiso 1 1 calc R . . H28C H -0.0484 0.8106 0.0213 0.186 Uiso 1 1 calc R . . C29 C 0.0130(3) 0.4916(6) 0.1039(5) 0.086(2) Uani 1 1 d . . . H29A H -0.0190 0.4781 0.0838 0.129 Uiso 1 1 calc R . . H29B H 0.0197 0.4599 0.1513 0.129 Uiso 1 1 calc R . . H29C H 0.0359 0.4760 0.0661 0.129 Uiso 1 1 calc R . . C31 C 0.1853(3) 0.4057(4) 0.1778(4) 0.0605(17) Uani 1 1 d . . . C32 C 0.2334(3) 0.4156(5) 0.2045(4) 0.0684(18) Uani 1 1 d . . . C33 C 0.2650(3) 0.3492(6) 0.1897(5) 0.088(2) Uani 1 1 d . . . H33 H 0.2970 0.3549 0.2074 0.106 Uiso 1 1 calc R . . C34 C 0.2514(3) 0.2754(6) 0.1502(5) 0.087(2) Uani 1 1 d . . . C35 C 0.2030(4) 0.2668(5) 0.1277(5) 0.086(2) Uani 1 1 d . . . H35 H 0.1926 0.2165 0.1024 0.103 Uiso 1 1 calc R . . C36 C 0.1695(3) 0.3307(5) 0.1417(4) 0.0720(19) Uani 1 1 d . . . C37 C 0.2508(3) 0.4927(6) 0.2494(5) 0.096(3) Uani 1 1 d . . . H37A H 0.2592 0.4762 0.3022 0.143 Uiso 1 1 calc R . . H37B H 0.2257 0.5354 0.2492 0.143 Uiso 1 1 calc R . . H37C H 0.2785 0.5163 0.2258 0.143 Uiso 1 1 calc R . . C38 C 0.2859(4) 0.2034(7) 0.1313(7) 0.125(4) Uani 1 1 d . . . H38A H 0.3020 0.1833 0.1786 0.187 Uiso 1 1 calc R . . H38B H 0.3093 0.2246 0.0965 0.187 Uiso 1 1 calc R . . H38C H 0.2682 0.1567 0.1068 0.187 Uiso 1 1 calc R . . C39 C 0.1166(3) 0.3150(6) 0.1208(5) 0.093(3) Uani 1 1 d . . . H39A H 0.1124 0.2574 0.1009 0.140 Uiso 1 1 calc R . . H39B H 0.1056 0.3557 0.0817 0.140 Uiso 1 1 calc R . . H39C H 0.0982 0.3219 0.1665 0.140 Uiso 1 1 calc R . . C41 C 0.1096(2) 0.6390(5) 0.0112(4) 0.0643(17) Uani 1 1 d . . . H41 H 0.0801 0.6378 0.0347 0.077 Uiso 1 1 calc R . . C42 C 0.1157(2) 0.6925(5) -0.0556(4) 0.0654(18) Uani 1 1 d . . . C43 C 0.0799(3) 0.7427(5) -0.0922(5) 0.083(2) Uani 1 1 d . . . H43 H 0.0490 0.7424 -0.0735 0.100 Uiso 1 1 calc R . . C44 C 0.0896(4) 0.7929(7) -0.1562(6) 0.103(3) Uani 1 1 d . . . H44 H 0.0656 0.8274 -0.1794 0.123 Uiso 1 1 calc R . . C45 C 0.1352(4) 0.7915(6) -0.1856(5) 0.092(3) Uani 1 1 d . . . H45 H 0.1414 0.8248 -0.2291 0.110 Uiso 1 1 calc R . . C46 C 0.1718(3) 0.7419(5) -0.1517(4) 0.076(2) Uani 1 1 d . . . H46 H 0.2023 0.7419 -0.1719 0.092 Uiso 1 1 calc R . . C47 C 0.1622(2) 0.6916(4) -0.0865(4) 0.0583(15) Uani 1 1 d . . . N48 N 0.19543(19) 0.6345(4) -0.0458(3) 0.0584(13) Uani 1 1 d . . . C49 C 0.2404(3) 0.6394(5) -0.0595(4) 0.0639(17) Uani 1 1 d . . . H49 H 0.2492 0.6829 -0.0934 0.077 Uiso 1 1 calc R . . C51 C 0.2791(3) 0.5843(5) -0.0279(4) 0.0683(18) Uani 1 1 d . . . C52 C 0.2717(3) 0.5048(6) 0.0049(6) 0.093(3) Uani 1 1 d . . . H52 H 0.2406 0.4846 0.0112 0.111 Uiso 1 1 calc R . . C53 C 0.3112(4) 0.4553(8) 0.0282(7) 0.121(4) Uani 1 1 d . . . H53 H 0.3071 0.4001 0.0483 0.146 Uiso 1 1 calc R . . C54 C 0.3573(4) 0.4893(10) 0.0212(7) 0.128(4) Uani 1 1 d . . . H54 H 0.3839 0.4567 0.0381 0.154 Uiso 1 1 calc R . . C55 C 0.3644(4) 0.5690(8) -0.0098(9) 0.129(4) Uani 1 1 d . . . H55 H 0.3953 0.5913 -0.0132 0.155 Uiso 1 1 calc R . . C56 C 0.3252(3) 0.6152(6) -0.0357(6) 0.093(3) Uani 1 1 d . . . H56 H 0.3296 0.6686 -0.0591 0.111 Uiso 1 1 calc R . . C1S C 0.007(4) 0.975(2) -0.197(9) 1.01(14) Uani 1 1 d . . . C2S C 0.050(2) 0.949(3) -0.334(4) 0.53(4) Uani 1 1 d . . . C3S C -0.022(2) 0.926(4) 0.155(3) 0.100 Uiso 0.179(19) 1 d P . . C4S C 0.0000 0.931(3) -0.2500 0.135(18) Uiso 0.62(8) 2 d SP . . 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 Ru 0.0562(3) 0.0549(3) 0.0529(3) 0.0006(2) 0.0048(2) -0.0029(2) Cl1 0.0756(11) 0.0648(10) 0.0709(10) 0.0004(8) -0.0026(8) -0.0143(9) Cl2 0.0855(12) 0.0740(11) 0.0605(10) -0.0087(8) 0.0079(9) -0.0136(9) C11 0.060(4) 0.052(3) 0.047(3) 0.000(3) 0.005(3) 0.002(3) N12 0.062(3) 0.075(4) 0.050(3) 0.006(3) 0.005(2) 0.011(3) C13 0.105(6) 0.120(7) 0.059(4) 0.019(5) 0.023(4) 0.040(6) C14 0.113(6) 0.098(6) 0.055(4) 0.015(4) 0.026(4) 0.034(5) N15 0.068(3) 0.070(4) 0.053(3) 0.006(3) 0.011(3) 0.017(3) C21 0.070(4) 0.082(5) 0.060(4) 0.005(4) 0.009(3) 0.015(4) C22 0.081(5) 0.081(5) 0.070(4) -0.006(4) 0.003(4) 0.020(4) C23 0.098(6) 0.083(6) 0.089(6) -0.009(5) 0.001(5) 0.026(5) C24 0.076(5) 0.100(7) 0.075(5) 0.012(5) 0.010(4) 0.020(5) C25 0.062(4) 0.111(7) 0.073(5) 0.006(5) 0.008(4) 0.003(5) C26 0.067(4) 0.083(5) 0.057(4) 0.003(4) 0.017(3) -0.008(4) C27 0.109(7) 0.092(7) 0.112(7) -0.021(6) -0.014(6) 0.021(6) C28 0.104(7) 0.143(10) 0.123(8) 0.018(7) -0.008(6) 0.064(7) C29 0.076(5) 0.100(6) 0.083(5) -0.002(5) 0.014(4) -0.013(5) C31 0.077(4) 0.057(4) 0.047(3) 0.005(3) 0.005(3) 0.012(3) C32 0.070(4) 0.069(4) 0.065(4) 0.007(4) -0.005(3) 0.011(4) C33 0.087(6) 0.084(6) 0.093(6) 0.007(5) 0.002(5) 0.024(5) C34 0.097(6) 0.083(6) 0.081(5) 0.011(5) 0.016(5) 0.030(5) C35 0.127(8) 0.055(4) 0.076(5) -0.003(4) 0.013(5) 0.017(5) C36 0.089(5) 0.066(5) 0.061(4) 0.011(3) 0.002(4) 0.008(4) C37 0.103(6) 0.081(6) 0.099(6) -0.008(5) -0.032(5) 0.001(5) C38 0.135(9) 0.103(8) 0.139(9) 0.010(7) 0.039(7) 0.060(7) C39 0.108(7) 0.084(6) 0.085(6) 0.004(5) -0.011(5) -0.011(5) C41 0.058(4) 0.064(4) 0.071(4) 0.001(3) 0.008(3) 0.002(3) C42 0.056(4) 0.071(4) 0.069(4) -0.017(4) 0.000(3) 0.011(3) C43 0.075(5) 0.087(6) 0.088(5) 0.026(4) -0.003(4) 0.029(4) C44 0.112(7) 0.103(7) 0.093(6) 0.027(5) -0.008(5) 0.036(6) C45 0.119(7) 0.086(6) 0.071(5) 0.025(4) 0.011(5) 0.004(5) C46 0.086(5) 0.072(5) 0.071(5) 0.011(4) 0.008(4) -0.009(4) C47 0.068(4) 0.052(4) 0.055(3) -0.001(3) -0.002(3) -0.006(3) N48 0.060(3) 0.057(3) 0.059(3) 0.004(2) 0.003(2) -0.001(3) C49 0.076(5) 0.058(4) 0.058(4) 0.003(3) 0.005(3) -0.011(3) C51 0.072(4) 0.071(5) 0.063(4) -0.003(4) 0.013(3) 0.005(4) C52 0.075(5) 0.091(6) 0.114(7) 0.029(5) 0.029(5) 0.019(5) C53 0.095(7) 0.130(9) 0.141(10) 0.040(7) 0.030(7) 0.033(7) C54 0.088(7) 0.150(11) 0.147(10) 0.028(9) 0.012(7) 0.051(8) C55 0.070(6) 0.110(9) 0.206(14) 0.001(9) 0.004(7) 0.017(6) C56 0.059(4) 0.085(6) 0.136(8) 0.008(5) 0.022(5) -0.001(4) C1S 0.89(16) 0.13(2) 1.9(3) -0.27(7) -0.98(19) 0.19(5) C2S 0.54(7) 0.41(6) 0.66(8) 0.36(6) 0.34(6) 0.22(5)