Water soluble palladium complexes bearing NNN-pincer ligands: synthesis, DFT modeling, cT-DNA interactions and <i>in vitro</i> cytotoxicity studies against breast cancer cell lines.
Sarwar, Hafiz Muhammad Rizwan; Jamshaid, Muhammad; Masood, Sara; Chaudhry, Gul-E-Saba; Fatima, Sameen; Zahra, Itrat; Akhtar, Arusa; Tahir, Muhammad Nawaz; Mughal, Ehsan Ullah; Zafar, M. Naveed; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9236–9249; doi:10.1039/d5dt00224a

data_7718651
_publ_section_title
;
 Water soluble palladium complexes bearing NNN-pincer ligands: synthesis,
 DFT modeling, cT-DNA interactions and <i>in vitro</i> cytotoxicity
 studies against breast cancer cell lines.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9236
_journal_page_last               9249
_journal_paper_doi               10.1039/d5dt00224a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C20 H17 Cl F3 N5 O5 Pd S'
_chemical_formula_weight         638.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-01-27 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.280(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6320(9)
_cell_length_b                   10.6526(8)
_cell_length_c                   17.3754(13)
_cell_measurement_temperature    296(2)
_cell_volume                     2338.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16077
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.974
_diffrn_reflns_theta_min         2.344
_exptl_absorpt_coefficient_mu    1.065
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.440
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.9510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4291
_reflns_number_total             5589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00224a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7718651.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718651
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.675
_shelx_estimated_absorpt_t_max   0.848