Combined Experimental and Computational Studies on the Nature of Aromatic C−H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies
DeYonker, Nathan J.; Foley, Nicholas A.; Cundari, Thomas R.; Gunnoe, T. Brent; Petersen, Jeffrey L.; Organometallics 26 (2007) 6604–; doi:10.1021/om7009057

data_4074072
_publ_section_title
;
 Combined Experimental and Computational Studies on the Nature of Aromatic
 C&#x2212;H Activation by Octahedral Ruthenium(II) Complexes: Evidence for
 \s-Bond Metathesis from Hammett Studies
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6604
_journal_paper_doi               10.1021/om7009057
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C22 H30 B N8 O2 P Ru'
_chemical_formula_weight         581.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.744(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.204(3)
_cell_length_b                   8.5482(6)
_cell_length_c                   15.830(1)
_cell_measurement_reflns_used    8286
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.43
_cell_volume                     5284.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17883
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.785
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                4251
_reflns_number_total             6023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7009057-file002.cif
_cod_data_source_block           TpRu(PMe3)(NCMe)(C8NO2H8)
_cod_original_cell_volume        5284.5(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4074072