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_1575314
_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_moiety         'C22 H24 Cl F6 N3 O4 P Pd0.50 S2'
_chemical_formula_sum            'C22 H24 Cl F6 N3 O4 P Pd0.5 S2'
_chemical_formula_weight         692.18
_chemical_name_common            'C22 H24 Cl F6 N3 O4 P Pd0.50 S2'
_chemical_name_systematic
;
 'C22 H24 Cl F6 N3 O4 P Pd0.50 S2'
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1p63ff
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-11-21T11:06:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-06-08 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.664(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0287(11)
_cell_length_b                   8.6686(5)
_cell_length_c                   19.3834(12)
_cell_measurement_reflns_used    9209
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.12
_cell_measurement_wavelength     0.71073
_cell_volume                     2730.5(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2014)'
_computing_molecular_graphics    'Diamond 3.2i (Crystal Impact, 2014)'
_computing_publication_material  'APEX2 ; Bruker, 2014)'
_computing_structure_refinement  'SHELXL2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            151039
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         3.118
_diffrn_source                   'sealed ceramic X-ray tube'
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   XPREP(Bruker,2014)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+2.3116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.055
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                6144
_reflns_number_total             6823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr00789e2.cif
_cod_data_source_block           GCPd01
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H24 Cl F6 N3 O4 P Pd0.50 S2'
_cod_database_code               1575314