Mechanism of Asymmetric Hydrogenation of Aromatic Ketones Catalyzed by a Combined System of Ru(π-CH2C(CH3)CH2)2(cod) and the Chiral sp(2)N/sp(3)NH Hybrid Linear N4 Ligand Ph-BINAN-H-Py.
Nakatsuka, Hiroshi; Yamamura, Tomoya; Shuto, Yoshihiro; Tanaka, Shinji; Yoshimura, Masahiro; Kitamura, Masato; Journal of the American Chemical Society 137 (2015) 8138–8149; doi:10.1021/jacs.5b02350

data_4123855
_publ_section_title
;
 Mechanism of Asymmetric Hydrogenation of Aromatic Ketones Catalyzed by a
 Combined System of Ru(\p-CH2C(CH3)CH2)2(cod) and the Chiral
 sp(2)N/sp(3)NH Hybrid Linear N4 Ligand Ph-BINAN-H-Py.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8138
_journal_page_last               8149
_journal_paper_doi               10.1021/jacs.5b02350
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C52 H48 F12 N6 O P2 Ru '
_chemical_formula_sum            'C52 H48 F12 N6 O P2 Ru'
_chemical_formula_weight         1163.99
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.0292(14)
_cell_length_b                   11.0292(14)
_cell_length_c                   40.254(5)
_cell_measurement_reflns_used    11979
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4896.6(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            27066
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2368.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.12
_refine_diff_density_min         -7.78
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2263 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.009(17)
_refine_ls_extinction_coef       -11(73)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     362
_refine_ls_number_reflns         25504
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.0028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                25437
_reflns_number_total             5536
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja5b02350_si_002.cif
_cod_data_source_block           '[Ru(Ph-BINAN-H-Py)(CH3CN)2](PF6)2'
_cod_depositor_comments
'Adding full bibliography for 4123851--4123855.cif.'
_cod_original_formula_sum        'C52 H48 F12 N6 O P2 Ru '
_cod_database_code               4123855