[Pd(C[logical and]N)(X)(PPh3)] palladacycles react with 2,4,6-trifluorophenyl boronic acid to give stable transmetallation products of the type [Pd(C[logical and]N)(2,4,6-F3C6H2)(PPh3)]
Anant R. Kapdi; Gopal Dhangar; Jose Luis Serrano; Jose Perez; Luis Garcia; Ian J. S. Fairlamb; Chem.Commun. 50 (2014) 9859–; doi:10.1039/C4cc04203D

data_7115505
_publ_section_title
;
 [Pd(C[logical and]N)(X)(PPh3)] palladacycles react with
 2,4,6-trifluorophenyl boronic acid to give stable transmetallation
 products of the type [Pd(C[logical and]N)(2,4,6-F3C6H2)(PPh3)]
;
_journal_name_full               Chem.Commun.
_journal_page_first              9859
_journal_paper_doi               10.1039/C4cc04203D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C42 H32 Cl F3 P2 Pd'
_chemical_formula_sum            'C42 H32 Cl F3 P2 Pd'
_chemical_formula_weight         797.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   12.1168(9)
_cell_length_b                   23.2879(19)
_cell_length_c                   24.9924(19)
_cell_measurement_temperature    100(2)
_cell_volume                     7052.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            121306
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.8437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         10820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+52.0968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                8037
_reflns_number_total             10820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04203d2.cif
_cod_data_source_block           complex_5
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7115505