Unveiling the promising anticancer activity of palladium(II)-aryl complexes bearing diphosphine ligands: a structure-activity relationship analysis.
Tonon, Giovanni; Mauceri, Matteo; Cavarzerani, Enrico; Piccolo, Rachele; Santo, Claudio; Demitri, Nicola; Orian, Laura; Nogara, Pablo A.; Rocha, João Batista T; Canzonieri, Vincenzo; Rizzolio, Flavio; Visentin, Fabiano; Scattolin, Thomas; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8463–8477; doi:10.1039/d4dt00919c

data_7715763
_publ_section_title
;
 Unveiling the promising anticancer activity of palladium(II)-aryl
 complexes bearing diphosphine ligands: a structure-activity relationship
 analysis.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8463
_journal_page_last               8477
_journal_paper_doi               10.1039/d4dt00919c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C42 H32 I N O3 P2 Pd, 0.375(C4 H10 O), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C44 H36.75 Cl I N O3.38 P2 Pd'
_chemical_formula_weight         964.18
_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
;
2024-01-09 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   10.714(2)
_cell_length_c                   25.823(5)
_cell_measurement_reflns_used    68618
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.080
_cell_measurement_theta_min      1.142
_cell_volume                     8603(4)
_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)
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_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.900
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_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            97763
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        21.839
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_diffrn_reflns_theta_min         1.142
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       'Thin rods'
_exptl_crystal_F_000             3846
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.205
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.00123(7)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         18733
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_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0478
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_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+27.1577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17229
_reflns_number_total             18733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00919c2.cif
_cod_data_source_block           GT1
_cod_depositor_comments
'Adding full bibliography for 7715758--7715763.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715763
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              42418