Benzimidazolyl Palladium Complexes as Highly Active and General Bifunctional Catalysts in Sustainable Cross-Coupling Reactions
Zhu, Jiancheng; Lindsay, Vincent N. G.; ACS Catalysis 9 (2019) 6993–; doi:10.1021/acscatal.9b02420

data_4514684
_publ_section_title
;
 Benzimidazolyl Palladium Complexes as Highly Active and General
 Bifunctional Catalysts in Sustainable Cross-Coupling Reactions
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              6993
_journal_paper_doi               10.1021/acscatal.9b02420
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C25 H20 Cl F6 N4 O P Pd'
_chemical_formula_sum            'C25 H20 Cl F6 N4 O P Pd'
_chemical_formula_weight         679.27
_chemical_name_common            JZ-I-173B
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                108.5170(10)
_cell_angle_beta                 105.4070(10)
_cell_angle_gamma                103.424(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7896(4)
_cell_length_b                   12.4079(6)
_cell_length_c                   13.4330(7)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      35.9575
_cell_measurement_theta_min      2.5058
_cell_volume                     1256.40(11)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            97904
_diffrn_reflns_theta_full        37.03
_diffrn_reflns_theta_max         37.03
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'mu from formula'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.183
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.731
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         12806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.7931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                11303
_reflns_number_total             12806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b02420_si_002.cif
_cod_data_source_block           rds718
_cod_database_code               4514684
_shelx_res_checksum              33415
_shelx_hkl_checksum              73445