Bidentates versus Monodentates in Asymmetric Hydrogenation Catalysis: Synergic Effects on Rate and Allosteric Effects on Enantioselectivity
David W. Norman; Charles A. Carraz; David J. Hyett; Paul G. Pringle; Joseph B. Sweeney; A. Guy Orpen; Hirrahataya Phetmung; Richard L. Wingad; Journal of the American Chemical Society 130 (2008) 6840–6847; doi:10.1021/ja800858x

data_4107808
_publ_section_title
;
 Bidentates versus Monodentates in Asymmetric Hydrogenation Catalysis:
 Synergic Effects on Rate and Allosteric Effects on Enantioselectivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6840
_journal_page_last               6847
_journal_paper_doi               10.1021/ja800858x
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C34 H26 Cl2 O2 P2 Pd'
_chemical_formula_sum            'C34 H26 Cl2 O2 P2 Pd'
_chemical_formula_weight         705.79
_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                69.525(13)
_cell_angle_beta                 85.969(15)
_cell_angle_gamma                80.834(16)
_cell_formula_units_Z            2
_cell_length_a                   8.6428(19)
_cell_length_b                   14.3923(23)
_cell_length_c                   14.5761(19)
_cell_measurement_reflns_used    7703
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     1676.7(5)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995a)'
_computing_publication_material  'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens SMART area detector'
_diffrn_measurement_method       'narrow frame \w scans'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17147
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.942281
_exptl_absorpt_correction_T_min  0.842559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0198P)^2^+3.1259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                5717
_reflns_number_total             7527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800858x-file001.cif
_cod_data_source_block           cc7_(5a)
_cod_original_cell_volume        1676.6(6)
_cod_database_code               4107808