Mechanistic study of hydrogen transfer to imines from a hydroxycyclopentadienyl ruthenium hydride. Experimental support for a mechanism involving coordination of imine to ruthenium prior to hydrogen transfer.
Samec, Joseph S M; Ell, Alida H; Aberg, Jenny B; Privalov, Timofei; Eriksson, Lars; Bäckvall, Jan-E; Journal of the American Chemical Society 128 (2006) 14293–14305; doi:10.1021/ja061494o

data_4101385
_publ_section_title
;
 Mechanistic study of hydrogen transfer to imines from a
 hydroxycyclopentadienyl ruthenium hydride. Experimental support for a
 mechanism involving coordination of imine to ruthenium prior to
 hydrogen transfer.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14293
_journal_page_last               14305
_journal_paper_doi               10.1021/ja061494o
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C102 H90 Cl4 N4 O6 Ru2'
_chemical_formula_weight         1811.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.033(3)
_cell_angle_beta                 91.522(2)
_cell_angle_gamma                90.048(3)
_cell_formula_units_Z            4
_cell_length_a                   23.9275(7)
_cell_length_b                   14.7281(5)
_cell_length_c                   25.8285(7)
_cell_measurement_temperature    293(2)
_cell_volume                     9098.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77998
_diffrn_reflns_theta_full        33.35
_diffrn_reflns_theta_max         33.35
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    0.505
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3736
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00106(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         30051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0911P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                16128
_reflns_number_total             30051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061494osi20060313_111528.cif
_cod_data_source_block           trans_20
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4101385