Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name G.Lahiri _publ_contact_author_name 'Goutam Lahiri' _publ_contact_author_address ; Department of Chemistry Indian Institute of Technology, Bombay Mumbai Maharashtra 400076 INDIA ; _publ_contact_author_email LAHIRI@CHEM.IITB.AC.IN _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Non?innocent behaviour of ancillary and bridging ligands in homovalent and mixed?valent ruthenium complexes [A2Ru(??L)RuA2]n, A = 2,4?pentanedionato or 2?phenylazopyridine, L2? = 2,5-bis(2?oxidophenyl)pyrazine ; data_H2L _database_code_depnum_ccdc_archive 'CCDC 635245' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H12 N2 O2' _chemical_formula_weight 264.28 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' O O 0.0106 0.0060 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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' _cell_length_a 5.9660(7) _cell_length_b 3.8840(5) _cell_length_c 26.330(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.788(8) _cell_angle_gamma 90.00 _cell_volume 607.99(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 6.4100 _cell_measurement_theta_max 11.4400 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.444 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 276 _exptl_absorpt_coefficient_mu 0.097 _exptl_absorpt_correction_type Psi-scan _exptl_absorpt_correction_T_min 0.9668 _exptl_absorpt_correction_T_max 0.9714 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius MACH3' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 3600 _diffrn_standards_decay_% <3% _diffrn_reflns_number 1163 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_av_sigmaI/netI 0.1448 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 24.95 _reflns_number_total 1055 _reflns_number_gt 424 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Argus (Nonius, MACH3 software)' _computing_cell_refinement 'Argus (Nonius, MACH3 software)' _computing_data_reduction 'Maxus (Nonius software)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep _computing_publication_material Shelx97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0501P)^2^+0.0000P] 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 1055 _refine_ls_number_parameters 115 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2034 _refine_ls_R_factor_gt 0.0517 _refine_ls_wR_factor_ref 0.1372 _refine_ls_wR_factor_gt 0.0972 _refine_ls_goodness_of_fit_ref 0.983 _refine_ls_restrained_S_all 0.983 _refine_ls_shift/su_max 0.000 _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 N1 N 0.8136(5) 0.1750(8) 0.01317(11) 0.0382(10) Uani 1 1 d . . . O1 O 0.5842(5) 0.4526(9) 0.08138(11) 0.0538(10) Uani 1 1 d . . . C1 C 1.1672(7) -0.0774(12) 0.03489(15) 0.0393(11) Uani 1 1 d . . . C2 C 0.9820(7) 0.1003(11) 0.04914(14) 0.0321(10) Uani 1 1 d . . . C3 C 0.9565(6) 0.2128(10) 0.10183(14) 0.0346(11) Uani 1 1 d . . . C4 C 0.7613(7) 0.3774(11) 0.11588(15) 0.0389(11) Uani 1 1 d . . . C5 C 0.7384(8) 0.4689(13) 0.16636(16) 0.0480(13) Uani 1 1 d . . . C6 C 0.9108(8) 0.4054(13) 0.20313(16) 0.0462(13) Uani 1 1 d . . . C7 C 1.1067(8) 0.2556(12) 0.19017(16) 0.0490(13) Uani 1 1 d . . . C8 C 1.1278(7) 0.1573(12) 0.14056(15) 0.0421(12) Uani 1 1 d . . . H6 H 0.888(5) 0.483(9) 0.2388(13) 0.048(11) Uiso 1 1 d . . . H1 H 1.293(6) -0.125(10) 0.0587(12) 0.056(13) Uiso 1 1 d . . . H8 H 1.266(5) 0.060(9) 0.1306(10) 0.027(10) Uiso 1 1 d . . . H5 H 0.601(7) 0.578(11) 0.1743(13) 0.067(14) Uiso 1 1 d . . . H101 H 0.630(7) 0.371(11) 0.0511(15) 0.072(16) Uiso 1 1 d . . . H7 H 1.228(7) 0.207(10) 0.2164(13) 0.076(15) Uiso 1 1 d . . . 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 N1 0.037(2) 0.044(2) 0.0325(19) -0.0015(19) -0.0028(16) 0.004(2) O1 0.0388(17) 0.075(2) 0.0467(18) -0.008(2) 0.0004(15) 0.0175(18) C1 0.039(3) 0.041(3) 0.037(3) 0.003(2) -0.003(2) 0.006(3) C2 0.030(2) 0.031(3) 0.035(2) -0.001(2) 0.0013(19) -0.002(2) C3 0.039(3) 0.028(3) 0.036(2) 0.004(2) 0.004(2) 0.002(2) C4 0.036(3) 0.040(3) 0.039(2) -0.001(2) -0.002(2) -0.002(2) C5 0.047(3) 0.050(4) 0.048(3) -0.007(3) 0.010(2) 0.001(3) C6 0.056(3) 0.048(3) 0.035(3) -0.004(3) 0.011(2) -0.004(3) C7 0.054(3) 0.056(3) 0.036(3) 0.001(2) -0.006(2) -0.004(3) C8 0.035(3) 0.050(3) 0.041(3) 0.004(2) 0.002(2) 0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 N1 C1 1.335(4) 3_755 ? N1 C2 1.353(4) . ? O1 C4 1.366(4) . ? O1 H101 0.92(4) . ? C1 N1 1.335(4) 3_755 ? C1 C2 1.381(5) . ? C1 H1 0.95(3) . ? C2 C3 1.475(4) . ? C3 C8 1.399(5) . ? C3 C4 1.405(5) . ? C4 C5 1.393(5) . ? C5 C6 1.374(5) . ? C5 H5 0.96(4) . ? C6 C7 1.374(5) . ? C6 H6 1.01(3) . ? C7 C8 1.377(5) . ? C7 H7 0.98(4) . ? C8 H8 0.96(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C2 119.0(3) 3_755 . ? C4 O1 H101 103(3) . . ? N1 C1 C2 122.2(4) 3_755 . ? N1 C1 H1 116(2) 3_755 . ? C2 C1 H1 121(2) . . ? N1 C2 C1 118.8(3) . . ? N1 C2 C3 117.8(4) . . ? C1 C2 C3 123.5(3) . . ? C8 C3 C4 116.7(4) . . ? C8 C3 C2 120.9(4) . . ? C4 C3 C2 122.4(4) . . ? O1 C4 C5 116.6(4) . . ? O1 C4 C3 122.3(4) . . ? C5 C4 C3 121.1(4) . . ? C6 C5 C4 119.9(5) . . ? C6 C5 H5 122(2) . . ? C4 C5 H5 118(2) . . ? C5 C6 C7 120.2(4) . . ? C5 C6 H6 117.0(19) . . ? C7 C6 H6 122.8(19) . . ? C6 C7 C8 120.0(4) . . ? C6 C7 H7 120(2) . . ? C8 C7 H7 120(2) . . ? C7 C8 C3 122.0(4) . . ? C7 C8 H8 121.0(17) . . ? C3 C8 H8 116.9(17) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 N1 C2 C1 -0.6(6) 3_755 . . . ? C1 N1 C2 C3 179.7(4) 3_755 . . . ? N1 C1 C2 N1 0.6(6) 3_755 . . . ? N1 C1 C2 C3 -179.7(4) 3_755 . . . ? N1 C2 C3 C8 -177.3(4) . . . . ? C1 C2 C3 C8 3.0(6) . . . . ? N1 C2 C3 C4 3.1(5) . . . . ? C1 C2 C3 C4 -176.6(4) . . . . ? C8 C3 C4 O1 178.6(4) . . . . ? C2 C3 C4 O1 -1.8(6) . . . . ? C8 C3 C4 C5 -2.2(6) . . . . ? C2 C3 C4 C5 177.5(4) . . . . ? O1 C4 C5 C6 -179.2(4) . . . . ? C3 C4 C5 C6 1.5(7) . . . . ? C4 C5 C6 C7 0.8(7) . . . . ? C5 C6 C7 C8 -2.3(7) . . . . ? C6 C7 C8 C3 1.6(7) . . . . ? C4 C3 C8 C7 0.6(6) . . . . ? C2 C3 C8 C7 -179.1(4) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 24.95 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.199 _refine_diff_density_min -0.217 _refine_diff_density_rms 0.054