Catalysts for Suzuki-Miyaura Coupling Processes: Scope and Studies of the Effect of Ligand Structure
Timothy E. Barder; Shawn D. Walker; Joseph R. Martinelli; Stephen L. Buchwald; Journal of the American Chemical Society 127 (2005) 4685–4696; doi:10.1021/ja042491j

data_4111559
_publ_section_title
;
 Catalysts for Suzuki-Miyaura Coupling Processes: Scope and Studies of the
 Effect of Ligand Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4685
_journal_page_last               4696
_journal_paper_doi               10.1021/ja042491j
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C54 H72 Cl8 O4 P2 Pd'
_chemical_formula_weight         1237.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.089(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9866(16)
_cell_length_b                   12.598(2)
_cell_length_c                   23.797(4)
_cell_measurement_temperature    193(2)
_cell_volume                     2956.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11760
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1280
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0247P)^2^+1.7316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                3884
_reflns_number_total             4239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja042491jsi20041214_040845.cif
_cod_data_source_block           c:\xray_data\03158\work\03158final
_cod_database_code               4111559