Mechanistic study on the reductive elimination of (aryl)(fluoroaryl)palladium complexes: a key step in regiospecific dehydrogenative cross-coupling.
Iida, Tomoki; Sato, Ryota; Yoshigoe, Yusuke; Kanbara, Takaki; Kuwabara, Junpei; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13340–13347; doi:10.1039/d4dt01453g

data_7716483
_publ_section_title
;
 Mechanistic study on the reductive elimination of
 (aryl)(fluoroaryl)palladium complexes: a key step in regiospecific
 dehydrogenative cross-coupling.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13340
_journal_page_last               13347
_journal_paper_doi               10.1039/d4dt01453g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H23 F5 N2 Pd'
_chemical_formula_sum            'C22 H23 F5 N2 Pd'
_chemical_formula_weight         516.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-03-08 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.037(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.3955(19)
_cell_length_b                   14.564(3)
_cell_length_c                   16.547(4)
_cell_measurement_reflns_used    4562
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.26
_cell_volume                     2176.1(8)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12265
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.218
_diffrn_reflns_theta_min         1.896
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            nONE
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nONE
_exptl_crystal_F_000             1040.00
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0428P)^2^+3.6489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3904
_reflns_number_total             4818
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d4dt01453g3.cif
_cod_data_source_block           Pdbeta_2a
_cod_depositor_comments
'Adding full bibliography for 7716482--7716483.cif.'
_cod_original_cell_volume        2176.2(8)
_cod_database_code               7716483
_shelx_res_checksum              34756
_shelx_hkl_checksum              47857