Applications of 4,4'-(Me3Si)2-BINAP in transition-metal-catalyzed asymmetric carbon-carbon bond-forming reactions.
Ogasawara, Masamichi; Ngo, Helen L.; Sakamoto, Takeshi; Takahashi, Tamotsu; Lin, Wenbin; Organic letters 7 (2005) 2881–2884; doi:10.1021/ol050834s

data_1506590
_publ_section_title
;
 Applications of 4,4'-(Me3Si)2-BINAP in transition-metal-catalyzed
 asymmetric carbon-carbon bond-forming reactions.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              2881
_journal_page_last               2884
_journal_paper_doi               10.1021/ol050834s
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C53 H53 Cl O4 P2 Pd Si2'
_chemical_formula_weight         1013.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 103.342(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6736(16)
_cell_length_b                   11.2374(11)
_cell_length_c                   28.466(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4878.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.1634
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27926
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.595
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         13761
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0810
_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^)+(0.0188P)^2^+12.2841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                9297
_reflns_number_total             13761
_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           d
_cod_original_cell_volume        4878.4(8)
_cod_database_code               1506590