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_4039017
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 H7 Cl2 N3 Pt1 S1'
_chemical_formula_sum            'C6 H7 Cl2 N3 Pt S'
_chemical_formula_weight         419.2
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-01-07T19:49:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.470(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2764(15)
_cell_length_b                   6.7492(6)
_cell_length_c                   8.8152(8)
_cell_measurement_reflns_used    3308
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      3.27
_cell_measurement_wavelength     0.71073
_cell_volume                     963.96(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-14 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4199
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.129
_diffrn_reflns_theta_min         3.256
_exptl_absorpt_coefficient_mu    15.279
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.3174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.869
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+1.5508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0419
_reflns_Friedel_coverage         0
_reflns_number_gt                1475
_reflns_number_total             1517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            PtPzTn.cif
_cod_data_source_block           ptclpitn_0m
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4039017
_shelx_estimated_absorpt_t_min   0.1
_shelx_estimated_absorpt_t_max   0.374
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              13718
_shelx_hkl_checksum              35809