Unlocking the potential of organopalladium complexes for high-grade serous ovarian cancer therapy.
Scattolin, Thomas; Cavarzerani, Enrico; Alessi, Dario; Mauceri, Matteo; Botter, Eleonora; Tonon, Giovanni; Caligiuri, Isabella; Repetto, Ombretta; Kamensek, Urska; Brezar, Simona Kranjc; Dalla Pozza, Maria; Palazzolo, Stefano; Cemazar, Maja; Canzonieri, Vincenzo; Demitri, Nicola; Nolan, Steven P.; Gasser, Gilles; Visentin, Fabiano; Rizzolio, Flavio; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4685–4696; doi:10.1039/d5dt00194c

data_7718058
_publ_section_title
;
 Unlocking the potential of organopalladium complexes for high-grade
 serous ovarian cancer therapy.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4685
_journal_page_last               4696
_journal_paper_doi               10.1039/d5dt00194c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C33 H34 Cl O4 P2 Pd, C H Cl3'
_chemical_formula_sum            'C34 H34 Cl4 O4 P2 Pd'
_chemical_formula_weight         816.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.056(4)
_cell_length_b                   20.810(4)
_cell_length_c                   9.539(2)
_cell_measurement_reflns_used    33717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.072
_cell_measurement_theta_min      1.302
_cell_volume                     3584.2(13)
_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 0.932
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44667
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         31.072
_diffrn_reflns_theta_min         1.302
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       'Thick rods'
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 6666 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.048(9)
_refine_ls_extinction_coef       0.0202(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         15398
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.7365P] 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         0.822
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.842
_reflns_number_gt                15089
_reflns_number_total             15398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00194c2.cif
_cod_data_source_block           DA20
_cod_depositor_comments
'Adding full bibliography for 7718057--7718061.cif.'
_cod_original_cell_volume        3584.2(12)
_cod_database_code               7718058
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              27434