trans-RuH(η1-BH4)(binap)(1,2-diamine): A Catalyst for Asymmetric Hydrogenation of Simple Ketones under Base-Free Conditions
Takeshi Ohkuma; Masatoshi Koizumi; Kilian Muñiz; Gerhard Hilt; Chizuko Kabuto; Ryoji Noyori; Journal of the American Chemical Society 124 (2002) 6508–6509; doi:10.1021/ja026136+

data_4114857
_publ_section_title
;
 trans-RuH(\h1-BH4)(binap)(1,2-diamine): A Catalyst for Asymmetric
 Hydrogenation of Simple Ketones under Base-Free Conditions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6508
_journal_page_last               6509
_journal_paper_doi               10.1021/ja026136+
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C144 H166 B2 N4 O2 P4 Ru2'
_chemical_formula_weight         2332.58
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.722(1)
_cell_length_b                   27.7418(8)
_cell_length_c                   30.0706(7)
_cell_measurement_reflns_used    18832
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.0
_cell_volume                     13115.5(10)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.8895
_diffrn_measured_fraction_theta_max 0.8895
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            90070
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.42
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         11923
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.0767
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                11923
_reflns_number_total             15178
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja0261362B.cif
_cod_data_source_block           ohkuma
_cod_original_cell_volume        13115(1)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C144 H166 B2 N4 O2 P4 Ru2 '
_cod_database_code               4114857