Cytotoxic Effects of New Palladium(II) Complexes with Thiazine or Thiazoline Derivative Ligands in Tumor Cell Lines
Fernandez-Delgado, Elena Estirado, Samuel Rodriguez, Ana B. Luna-Giles, Francisco Vinuelas-Zahinos, Emilio Espino, Javier Pariente, Jose A.; Pharmaceutics 15 (2023) 696–; doi:10.3390/pharmaceutics15020696

data_1570925
_publ_author_name
'Fernandez-Delgado, Elena Estirado, Samuel Rodriguez, Ana B. Luna-Giles, Francisco Vinuelas-Zahinos, Emilio Espino, Javier Pariente, Jose A.'
_publ_contact_author
;
Emilio, Vinuelas-Zahinos
Departament Inorganic Chemistry, 
University Extremadura, 
Badajoz,
;
_publ_contact_author_email       emilvin@unex.es
_publ_contact_author_phone       924289300
_publ_section_title
;
 Cytotoxic Effects of New Palladium(II) Complexes with Thiazine or
 Thiazoline Derivative Ligands in Tumor Cell Lines
;
_journal_name_full               Pharmaceutics
_journal_page_first              696
_journal_paper_doi               10.3390/pharmaceutics15020696
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C8 H11 Cl2 N3 Pd S'
_chemical_formula_sum            'C8 H11 Cl2 N3 Pd S'
_chemical_formula_weight         358.56
_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             2021-02-22T17:20:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.305(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9491(18)
_cell_length_b                   7.2963(7)
_cell_length_c                   17.5523(15)
_cell_measurement_reflns_used    7029
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.27
_cell_volume                     2298.1(4)
_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 0.994
_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  0.0903
_diffrn_reflns_av_unetI/netI     0.064
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10104
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.439
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    2.23
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'twinabs 2008/2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         10104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+15.6623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0
_reflns_number_gt                7828
_reflns_number_total             10104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ccdc_deposit_PdDMPzTn.cif
_cod_data_source_block           21vza001
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570925
_shelx_estimated_absorpt_t_min   0.606
_shelx_estimated_absorpt_t_max   0.957
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              43963
_shelx_hkl_checksum              92648