Surface palladium nanoparticles in ionic liquids modified with phosphorus ligands for enhanced catalytic semi-hydrogenation.
Qadir, Muhammad I.; Chacón-Rosales, Gustavo; Ebersol, Camila P.; Abarca, Gabriel; Matias, Pedro H. F.; de Oliveira, Heibbe Cristhian B.; Pontes, Renato B.; Stieler, Rafael; Dupont, Jairton; Nanoscale 17 (2025) 16705–16712; doi:10.1039/d5nr00789e

data_1574427
_publ_section_title
;
 Surface palladium nanoparticles in ionic liquids modified with phosphorus
 ligands for enhanced catalytic semi-hydrogenation.
;
_journal_issue                   28
_journal_name_full               Nanoscale
_journal_page_first              16705
_journal_page_last               16712
_journal_paper_doi               10.1039/d5nr00789e
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C54 H66 Cl2 P2 Pd'
_chemical_formula_weight         954.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-07 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.4570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   23.9383(7)
_cell_length_b                   10.5614(3)
_cell_length_c                   31.7091(9)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.37
_cell_volume                     7461.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-AXS SMART APEX II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            103710
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         5.107
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       plate
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         15118
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0365P)^2^+18.8535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12427
_reflns_number_total             15118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr00789e2.cif
_cod_data_source_block           PdCl2L12
_cod_depositor_comments          'Adding full bibliography for 1574427.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574427
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              6987
_shelx_hkl_checksum              24278