N-Heterocyclic carbene-palladium-PEPPSI complexes and their catalytic activity in the direct C–H bond activation of heteroarene derivatives with aryl bromides: synthesis, and antimicrobial and antioxidant activities
Hamdi, N.; Slimani, I.; Mansour, L.; Alresheedi, Faisal; Gürbüz, N.; Özdemir, I.; New Journal of Chemistry 45 (2021) 21248–21262; doi:10.1039/D1NJ04606C

data_7061036
_publ_section_title
;
 N-Heterocyclic carbene-palladium-PEPPSI complexes and their catalytic
 activity in the direct C--H bond activation of heteroarene derivatives
 with aryl bromides: synthesis, and antimicrobial and antioxidant
 activities
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21248
_journal_page_last               21262
_journal_paper_doi               10.1039/D1NJ04606C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C27 H27 Cl2 N3 Pd'
_chemical_formula_sum            'C27 H27 Cl2 N3 Pd'
_chemical_formula_weight         570.81
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc27zbzk
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-19 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.781(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2530(4)
_cell_length_b                   12.4840(6)
_cell_length_c                   21.9892(9)
_cell_measurement_reflns_used    12953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      1.85
_cell_volume                     2534.54(19)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR-2019 (Burla et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.661
_diffrn_reflns_theta_min         1.877
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.8883
_exptl_absorpt_correction_T_min  0.6503
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.760
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5878
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0411P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3772
_reflns_number_total             5878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04606c2.cif
_cod_data_source_block           namiko140
_cod_depositor_comments          'Adding full bibliography for 7061036.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061036
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.528
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              54273