Novel NHC-based Pd–PEPPSI complexes: synthesis, structural characterization by X-ray diffraction, biological properties, and catalytic performance in N-alkylation reactions
Boubakri, Lamia; Hassen, S.; Gürbüz, Nevin; Özdemir, İsmail; Arfaoui, Youssef; Attour, Anis; Kelm, Harald; Kraiem, Jamil; Hamdi, Naceur; RSC Advances 16 (2026) 19379–19396; doi:10.1039/D6RA00146G

data_7251877
_publ_section_title
;
 Novel NHC-based Pd--PEPPSI complexes: synthesis, structural
 characterization by X-ray diffraction, biological properties, and
 catalytic performance in N-alkylation reactions
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              19379
_journal_page_last               19396
_journal_paper_doi               10.1039/D6RA00146G
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C23 H24 Cl2 N6 O2 Pd'
_chemical_formula_sum            'C23 H24 Cl2 N6 O2 Pd'
_chemical_formula_weight         593.78
_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
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2026-01-07 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.330(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4331(8)
_cell_length_b                   12.7371(7)
_cell_length_c                   15.3320(11)
_cell_measurement_reflns_used    9274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.182
_cell_volume                     2443.6(3)
_computing_cell_refinement       'Bruker SAINT software package'
_computing_data_collection       'Bruker SAINT software package'
_computing_data_reduction        'Bruker SAINT software package'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'D8 Venture'
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       'omega-- and phi--scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72237
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.142
_diffrn_source                   'sealed tube'
_diffrn_source.type              'Incoatec IuS3.0 microfocus'
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.242
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         7458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0115P)^2^+1.4459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6487
_reflns_number_total             7458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ra00146g3.cif
_cod_data_source_block           mo_B2025S0127_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251877
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.792
_shelx_res_checksum              30055