Synthesis, characterization, crystal structures and cytotoxic activity of Pt(II) complexes with N,N-donor ligands in tumor cell lines
Fernandez-Delgado, Elena Estirado, Samuel Rodriguez, Ana B. Vinuelas-Zahinos, Emilio Luna-Giles, Francisco Espino, Javier Pariente, Jose A.; Polyhedron 248 (2024) 116756–; doi:10.1016/j.poly.2023.116756

data_1570920
_publ_author_name
'Fernandez-Delgado, Elena Estirado, Samuel Rodriguez, Ana B. Vinuelas-Zahinos, Emilio Luna-Giles, Francisco Espino, Javier Pariente, Jose A.'
_publ_contact_author
;
Emilio, Vi\~nuelas-Zah\'inos
Departament Inorganic Chemistry, 
University Extremadura, 
Badajoz,
;
_publ_contact_author_email       emilvin@unex.es
_publ_contact_author_phone       924289300
_publ_section_title
;
 Synthesis, characterization, crystal structures and cytotoxic activity of
 Pt(II) complexes with N,N-donor ligands in tumor cell lines
;
_journal_name_full               Polyhedron
_journal_page_first              116756
_journal_paper_doi               10.1016/j.poly.2023.116756
_journal_volume                  248
_journal_year                    2024
_chemical_formula_moiety         'C8 H11 Cl2 N3 Pt S'
_chemical_formula_sum            'C8 H11 Cl2 N3 Pt S'
_chemical_formula_weight         447.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-24T11:05:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.123(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9683(9)
_cell_length_b                   7.3231(4)
_cell_length_c                   17.3899(8)
_cell_measurement_reflns_used    6361
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.485
_cell_measurement_theta_min      2.27
_cell_volume                     2287.8(2)
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_collection       'BRUKER APEX3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8082
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         2.583
_exptl_absorpt_coefficient_mu    12.884
_exptl_absorpt_correction_T_max  0.6557
_exptl_absorpt_correction_T_min  0.4776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_description       needle
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.441
_refine_diff_density_min         -3.044
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         8082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+8.6527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.14
_refine_ls_wR_factor_ref         0.15
_reflns_Friedel_coverage         0
_reflns_number_gt                6475
_reflns_number_total             8082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            PtClDMPzTn.cif
_cod_data_source_block           21vza006
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570920
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              60688
_shelx_hkl_checksum              17124