4,4'-Disubstituted BINAPs for highly enantioselective Ru-catalyzed asymmetric hydrogenation of ketones.
Hu, Aiguo; Ngo, Helen L.; Lin, Wenbin; Organic letters 6 (2004) 2937–2940; doi:10.1021/ol048993j

data_1507055
_publ_section_title
;
 4,4'-Disubstituted BINAPs for highly enantioselective Ru-catalyzed
 asymmetric hydrogenation of ketones.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              2937
_journal_page_last               2940
_journal_paper_doi               10.1021/ol048993j
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C71 H72 Cl2 N2 P2 Ru Si2'
_chemical_formula_weight         1243.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8560(3)
_cell_length_b                   24.0874(6)
_cell_length_c                   24.6255(7)
_cell_measurement_temperature    273(2)
_cell_volume                     7032.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44840
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.417
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_refine_diff_density_max         1.838
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         16687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+6.7429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                15092
_reflns_number_total             16687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol048993jsi20040601_094353.cif
_cod_data_source_block           c03124
_cod_database_code               1507055