Cationic Pd(II)-catalyzed C-H activation/cross-coupling reactions at room temperature: synthetic and mechanistic studies.
Nishikata, Takashi; Abela, Alexander R.; Huang, Shenlin; Lipshutz, Bruce H.; Beilstein journal of organic chemistry 12 (2016) 1040–1064; doi:10.3762/bjoc.12.99

data_4031990
_publ_section_title
;
 Cationic Pd(II)-catalyzed C-H activation/cross-coupling reactions at room
 temperature: synthetic and mechanistic studies.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              1040
_journal_page_last               1064
_journal_paper_doi               10.3762/bjoc.12.99
_journal_volume                  12
_journal_year                    2016
_chemical_formula_sum            'C14 H19 B F4 N4 O2 Pd'
_chemical_formula_weight         468.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   25.328(5)
_cell_length_b                   6.6951(13)
_cell_length_c                   10.795(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1830.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11933
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.291
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0040(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                1847
_reflns_number_total             2076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-12-99-S2.cif
_cod_data_source_block           l
_cod_depositor_comments          'Adding full bibliography for 4031990.cif.'
_cod_original_cell_volume        1830.6(6)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4031990