Influence of ligand lipophilicity in Pt(II) complexes on their antiproliferative and apoptotic activities in tumour cell lines
Elena Fern'andez-Delgado; Samuel Estirado; Javier Espino; Emilio Viñuelas-Zahínos; Francisco Luna-Giles; Ana B. Rodríguez Moratinos; Jos'e A. Pariente; Journal of Inorganic Biochemistry 227 (2022) 111688–; doi:10.1016/j.jinorgbio.2021.111688

data_4039016
_publ_section_title
;
 Influence of ligand lipophilicity in Pt(II) complexes on their
 antiproliferative and apoptotic activities in tumour cell lines
;
_journal_name_full               'Journal of Inorganic Biochemistry'
_journal_page_first              111688
_journal_paper_doi               10.1016/j.jinorgbio.2021.111688
_journal_volume                  227
_journal_year                    2022
_chemical_formula_moiety         'C19 H17 Cl2 N3 Pt S, C2 H3 N'
_chemical_formula_sum            'C21 H20 Cl2 N4 Pt S'
_chemical_formula_weight         626.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-02-28T18:43:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                66.525(3)
_cell_angle_beta                 77.155(3)
_cell_angle_gamma                74.355(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5617(7)
_cell_length_b                   11.1072(9)
_cell_length_c                   11.4558(9)
_cell_measurement_reflns_used    1945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      3.15
_cell_volume                     1065.48(15)
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_collection       'BRUKER APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-14 (Sheldrick 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            88072
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.231
_exptl_absorpt_coefficient_mu    6.949
_exptl_absorpt_correction_T_max  0.5493
_exptl_absorpt_correction_T_min  0.4238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0123
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.0521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.036
_refine_ls_wR_factor_ref         0.0366
_reflns_Friedel_coverage         0
_reflns_number_gt                6256
_reflns_number_total             6502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            PtDPhPzTz.cif
_cod_data_source_block           20vza002
_cod_database_code               4039016
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              70069
_shelx_hkl_checksum              3422