Influence of the charge of 1,3,5-triaza-7-phosphaadamantane-based ligands on the anticancer activity of organopalladium complexes
Lorenzon, Tommaso; Vescovo, Maria; Maiullari, Michele; Tonon, Giovanni; Conceição, Nuno Reis; Carabineiro, Sónia A. C.; Mahmoud, Abdallah G.; Dietl, Martin C.; Demitri, Nicola; Orian, Laura; Nogara, Pablo A.; Caligiuri, Isabella; Rizzolio, Flavio; Hashmi, A. Stephen K.; Visentin, Fabiano; Scattolin, Thomas; RSC Advances 15 (2025) 14058–14071; doi:10.1039/D5RA02119G

data_7250353
_publ_section_title
;
 Influence of the charge of 1,3,5-triaza-7-phosphaadamantane-based ligands
 on the anticancer activity of organopalladium complexes
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              14058
_journal_page_last               14071
_journal_paper_doi               10.1039/D5RA02119G
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C19 H28 F3 I N6 P2 Pd'
_chemical_formula_sum            'C19 H28 F3 I N6 P2 Pd'
_chemical_formula_weight         692.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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
;
2024-12-18 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.983(4)
_cell_length_b                   12.971(3)
_cell_length_c                   10.549(2)
_cell_measurement_reflns_used    9357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.059
_cell_measurement_theta_min      1.705
_cell_volume                     2394.2(10)
_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 0.998
_diffrn_measured_fraction_theta_max 0.911
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         31.059
_diffrn_reflns_theta_min         1.705
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       'Thin needles'
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.865
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+2.1595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4350
_reflns_number_total             5270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02119g2.cif
_cod_data_source_block           GT23
_cod_original_cell_volume        2394.1(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250353
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              64187
_shelx_hkl_checksum              68132