Mechanism of the Hydrogenation of Ketones Catalyzed by trans-Dihydrido(diamine)ruthenium(II) Complexes
Kamaluddin Abdur-Rashid; Sean E. Clapham; Alen Hadzovic; Jeremy N. Harvey; Alan J. Lough; Robert H. Morris; Journal of the American Chemical Society 124 (2002) 15104–15118; doi:10.1021/ja016817p

data_4115373
_publ_section_title
;
 Mechanism of the Hydrogenation of Ketones Catalyzed by
 trans-Dihydrido(diamine)ruthenium(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15104
_journal_page_last               15118
_journal_paper_doi               10.1021/ja016817p
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C42 H46 N2 P2 Ru'
_chemical_formula_weight         741.82
_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                88.4650(7)
_cell_angle_beta                 76.1240(7)
_cell_angle_gamma                77.9730(7)
_cell_formula_units_Z            2
_cell_length_a                   11.1090(2)
_cell_length_b                   11.9760(2)
_cell_length_c                   14.2510(2)
_cell_measurement_reflns_used    7233
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1799.70(5)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2001)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick 1999)'
_computing_publication_material  'SHELXTL V5.1 (Sheldrick 1999)'
_computing_structure_refinement  'SHELXTL V5.1 (Sheldrick 1999)'
_computing_structure_solution    'SHELXTL V5.1 (Sheldrick 1999)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24184
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0042(6)
_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   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0136P)^2^+1.1704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                7455
_reflns_number_total             8165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016817p-4_s2_2.cif
_cod_data_source_block           compound(4)
_cod_original_formula_sum        'C42 H4 H42 N2 P2 Ru'
_cod_database_code               4115373