ortho-(Dimesitylboryl)phenylphosphines as Biarylphosphine Cousins: the Showcase of Pd-Catalyzed Suzuki-Miyaura Coupling
Raluca Malacea; Nathalie Saffon; Montserrat Gomez; Didier Bourissou; Chem.Commun. 47 (2011) 8163–; doi:10.1039/c1cc12611c

data_7106641
_publ_section_title
;
 ortho-(Dimesitylboryl)phenylphosphines as Biarylphosphine Cousins: the
 Showcase of Pd-Catalyzed Suzuki-Miyaura Coupling
;
_journal_name_full               Chem.Commun.
_journal_page_first              8163
_journal_paper_doi               10.1039/c1cc12611c
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H38 B O3 P Pd'
_chemical_formula_sum            'C40 H38 B O3 P Pd'
_chemical_formula_weight         714.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2009-05-06T16:40:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.010(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2541(16)
_cell_length_b                   22.531(5)
_cell_length_c                   17.726(4)
_cell_measurement_reflns_used    3087
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.47
_cell_measurement_wavelength     0.71073
_cell_volume                     3296.6(12)
_computing_cell_refinement       'APEX2 v2009-3.0 (BRUKER AXS, Madison, 2009)'
_computing_data_collection       'APEX2 v2009-3.0 (BRUKER AXS, Madison, 2009)'
_computing_data_reduction        'APEX2 v2009-3.0 (BRUKER AXS, Madison, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25011
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.8139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER AXS - SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+5.9537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                4674
_reflns_number_total             6462
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc12611c.txt
_cod_data_source_block           aa04gy1n
_cod_original_cell_volume        3296.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7106641