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_4514685
_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 H30 N8 Pd2, 2(F6 P),3(C3 H6 O)'
_chemical_formula_sum            'C45 H48 F12 N8 O3 P2 Pd2'
_chemical_formula_weight         1251.65
_chemical_name_common            JZ-I-126B
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.4539(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.202(2)
_cell_length_b                   8.3844(7)
_cell_length_c                   24.157(2)
_cell_measurement_reflns_used    2576
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      35.4803
_cell_measurement_theta_min      1.7924
_cell_volume                     4842.0(7)
_computing_cell_refinement       'APEX3 v2017.3-0 (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 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.75
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0314P)^2^+12.0771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                5935
_reflns_number_total             7361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b02420_si_001.cif
_cod_data_source_block           S1066
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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 
;
_cod_database_code               4514685
_shelx_res_checksum              4767
_shelx_hkl_checksum              37780