Comparison of the Catalytic Activity of [(η5-C5H5)Ru(2,2′-bipyridine)(L)]OTf versus [(η5-C5H5)Ru(6,6′-diamino-2,2′-bipyridine)(L)]OTf (L = labile ligand) in the Hydrogenation of Cyclohexanone. Evidence for the Presence of a Metal‒Ligand Bifunctional Mechanism under Acidic Conditions
DiMondo, Domenico; Thibault, Michelle E.; Britten, James; Schlaf, Marcel; Organometallics 32 (2013) 6541–; doi:10.1021/om400871v

data_4081992
_publ_section_title
;
 Comparison of the Catalytic Activity of
 [(\h5-C5H5)Ru(2,2&#x2032;-bipyridine)(L)]OTf versus
 [(\h5-C5H5)Ru(6,6&#x2032;-diamino-2,2&#x2032;-bipyridine)(L)]OTf (L =
 labile ligand) in the Hydrogenation of Cyclohexanone. Evidence for the
 Presence of a Metal--Ligand Bifunctional Mechanism under Acidic
 Conditions
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6541
_journal_paper_doi               10.1021/om400871v
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C20 H23 F3 N4 O4 Ru S'
_chemical_formula_weight         573.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.484(4)
_cell_angle_beta                 76.307(4)
_cell_angle_gamma                82.865(5)
_cell_formula_units_Z            2
_cell_length_a                   9.377(2)
_cell_length_b                   10.412(2)
_cell_length_c                   11.904(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1102.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9056
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.867
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                3068
_reflns_number_total             4456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400871v_si_002.cif
_cod_data_source_block           new
_cod_original_cell_volume        1102.9(4)
_cod_database_code               4081992