Direct arylation reaction catalyzed by a PEPPSI-type palladium complex with an amido-functionalized triazole-based mesoionic carbene ligand
Hung, Hsiu-Yu; Hsu, Yung-Hsi; Pi, Hui-Chu; Hu, Ching-Han; Lee, Hon Man; Dalton Transactions  (2022) –; doi:10.1039/D2DT03118C

data_7711823
_publ_section_title
;
 Direct arylation reaction catalyzed by a PEPPSI-type palladium complex
 with an amido-functionalized triazole-based mesoionic carbene ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03118C
_journal_year                    2022
_chemical_formula_moiety         'C22 H19 N5 O2 Pd, C H2 Cl2'
_chemical_formula_sum            'C23 H21 Cl2 N5 O2 Pd'
_chemical_formula_weight         576.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-09-20 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.041(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9633(9)
_cell_length_b                   7.2635(5)
_cell_length_c                   24.2734(17)
_cell_measurement_reflns_used    3848
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      2.9
_cell_volume                     2282.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37372
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         1.680
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.753
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+1.6011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3745
_reflns_number_total             4978
_reflns_threshold_expression     I>2\s
_cod_data_source_file            d2dt03118c2.cif
_cod_data_source_block           hyh04
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711823
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2014-3
_shelx_res_checksum              73666