Synthesis, structures, DFT calculations, and catalytic application in the direct arylation of five-membered heteroarenes with aryl bromides of novel palladium-N-heterocyclic carbene PEPPSI-type complexes
el-Krim Sandeli, Abd; Khiri-Meribout, Naima; Benzerka, Saida; Boulebd, Houssem; Gürbüz, Nevin; Özdemir, Namık; Özdemir, İsmail; New Journal of Chemistry 45 (2021) 17878–17892; doi:10.1039/D1NJ03388C

data_7060914
_publ_section_title
;
 Synthesis, structures, DFT calculations, and catalytic application in the
 direct arylation of five-membered heteroarenes with aryl bromides of
 novel palladium-N-heterocyclic carbene PEPPSI-type complexes
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17878
_journal_page_last               17892
_journal_paper_doi               10.1039/D1NJ03388C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C38 H39 Br2 N3 Pd'
_chemical_formula_sum            'C38 H39 Br2 N3 Pd'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-28 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
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_cell_measurement_temperature    296(2)
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_cell_volume                     1705.1(2)
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'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
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_diffrn_measurement_device_type  'STOE IPDS 2'
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_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
_exptl_crystal_F_000             808
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_refine_ls_R_factor_gt           0.0771
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+1.2546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.2089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4779
_reflns_number_total             7945
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           namiko203
_cod_depositor_comments
'Adding full bibliography for 7060913--7060915.cif.'
_cod_database_code               7060914
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.225
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_shelx_res_checksum              2891