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.; Éll, Alida H.; Åberg, Jenny B.; Privalov, Timofei; Eriksson, Lars; Bäckvall, Jan-E.; Journal of the American Chemical Society 128 (2006) 14293–14305; doi:10.1021/ja061494o

data_4119111
_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 F0 N4 O6 Ru2'
_chemical_formula_weight         1811.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                100.49(3)
_cell_angle_beta                 90.74(3)
_cell_angle_gamma                98.62(3)
_cell_formula_units_Z            1
_cell_length_a                   9.723(2)
_cell_length_b                   10.737(3)
_cell_length_c                   21.644(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2194.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.1323
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19152
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.524
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             934
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.005(3)
_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   1.442
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.442
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2281
_reflns_number_gt                6291
_reflns_number_total             8035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061494osup1.cif
_cod_data_source_block           r2b_cis_20
_cod_original_cell_volume        2194.7(10)
_cod_database_code               4119111
_cod_duplicate_entry 4101384