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_7719974
_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         'C46 H34 O4 P2 Pd, 2(C H Cl3)'
_chemical_formula_sum            'C48 H36 Cl6 O4 P2 Pd'
_chemical_formula_weight         1057.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-04-09 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                84.30(3)
_cell_angle_beta                 80.22(3)
_cell_angle_gamma                78.01(3)
_cell_formula_units_Z            2
_cell_length_a                   11.024(2)
_cell_length_b                   12.556(3)
_cell_length_c                   16.672(3)
_cell_measurement_reflns_used    35775
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.695
_cell_measurement_theta_min      1.084
_cell_volume                     2219.6(8)
_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-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.900
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            104700
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        21.839
_diffrn_reflns_theta_max         31.098
_diffrn_reflns_theta_min         1.084
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       'Thin plates'
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.275
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/3 (Sheldrick 2015)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         19342
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+1.5959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18504
_reflns_number_total             19342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01792k2.cif
_cod_data_source_block           AR5
_cod_database_code               7719974
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              4259