Palladium(0) and Juglone: a New Alliance in the Fight Against Ovarian Cancer
Tonon, Giovanni; Rafaniello, Anna; Mauceri, Matteo; Demitri, Nicola; Scattolin, Thomas; Rizzolio, Flavio; Visentin, Fabiano; Dalton Transactions  (2026) –; doi:10.1039/D5DT01792K

data_7719972
_publ_section_title
;
 Palladium(0) and Juglone: a New Alliance in the Fight Against Ovarian
 Cancer
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT01792K
_journal_year                    2026
_chemical_formula_moiety         'C36 H30 As O3 P Pd, 0.5(C H Cl3)'
_chemical_formula_sum            'C36.5 H30.5 As Cl1.5 O3 P Pd'
_chemical_formula_weight         782.57
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-06 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.767(8)
_cell_length_b                   9.041(2)
_cell_length_c                   18.570(4)
_cell_measurement_reflns_used    12260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.113
_cell_measurement_theta_min      0.931
_cell_volume                     6405(2)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.620
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72954
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        21.839
_diffrn_reflns_theta_max         27.113
_diffrn_reflns_theta_min         0.931
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       'Thin plates'
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.802
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         21164
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1916
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1199P)^2^+6.1999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8556
_reflns_number_total             21164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01792k2.cif
_cod_data_source_block           AR11
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C36.50 H30.50 As Cl1.50 O3 P Pd'
_cod_database_code               7719972
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              91444