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_4514683
_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         'C36 H26 N8 Pd2, 2(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C42 H35 F12 N11 P2 Pd2'
_chemical_formula_weight         1196.55
_chemical_name_common            JZII104B
_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                101.4310(10)
_cell_angle_beta                 106.1420(10)
_cell_angle_gamma                105.3720(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0088(5)
_cell_length_b                   12.3492(5)
_cell_length_c                   17.1370(7)
_cell_measurement_reflns_used    653
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      34.0973
_cell_measurement_theta_min      1.9303
_cell_volume                     2250.17(16)
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_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 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        36.55
_diffrn_reflns_theta_max         36.55
_diffrn_reflns_theta_min         1.79
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
Mu Calculated
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.176
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.084
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         22066
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+2.6374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                18983
_reflns_number_total             22066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b02420_si_003.cif
_cod_data_source_block           rds790
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_database_code               4514683
_shelx_res_checksum              7489
_shelx_hkl_checksum              99122