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_7250354
_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         'C18 H28 I N7 O2 P2 Pd'
_chemical_formula_sum            'C18 H28 I N7 O2 P2 Pd'
_chemical_formula_weight         669.71
_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
;
2024-12-18 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                88.76(3)
_cell_angle_beta                 74.42(3)
_cell_angle_gamma                74.02(3)
_cell_formula_units_Z            2
_cell_length_a                   10.593(2)
_cell_length_b                   10.717(2)
_cell_length_c                   11.282(2)
_cell_measurement_reflns_used    21622
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.107
_cell_measurement_theta_min      1.727
_cell_volume                     1184.2(5)
_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 0.995
_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  0.0459
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54031
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        21.839
_diffrn_reflns_theta_max         31.107
_diffrn_reflns_theta_min         1.727
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       'Thick rods'
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.780
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         10319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.8497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9784
_reflns_number_total             10319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02119g2.cif
_cod_data_source_block           GT24
_cod_original_cell_volume        1184.3(5)
_cod_database_code               7250354
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              19907
_shelx_hkl_checksum              86388