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_7715759
_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         'C19 H19 Cl N2 O2 Pd S'
_chemical_formula_sum            'C19 H19 Cl N2 O2 Pd S'
_chemical_formula_weight         481.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 95.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.656(2)
_cell_length_b                   15.118(3)
_cell_length_c                   11.730(2)
_cell_measurement_reflns_used    74793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.070
_cell_measurement_theta_min      1.675
_cell_volume                     1880.1(6)
_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 0.994
_diffrn_measured_fraction_theta_max 0.903
_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  0.0277
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43969
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         31.070
_diffrn_reflns_theta_min         1.675
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       'Thick rods'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0105(5)
_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
_refine_ls_number_parameters     239
_refine_ls_number_reflns         8214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0328P)^2^+1.0346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7978
_reflns_number_total             8214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00919c2.cif
_cod_data_source_block           GT15
_cod_depositor_comments
'Adding full bibliography for 7715758--7715763.cif.'
_cod_original_cell_volume        1880.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715759
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              20386