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_1570924
_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         'C7 H9 Cl2 N3 Pd S'
_chemical_formula_sum            'C7 H9 Cl2 N3 Pd S'
_chemical_formula_weight         344.53
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-03T12:23:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.738(2)
_cell_angle_gamma                90
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_cell_length_b                   7.3615(4)
_cell_length_c                   16.2772(10)
_cell_measurement_reflns_used    1874
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      3.045
_cell_volume                     1053.59(10)
_computing_cell_refinement       'BRUKER APEX3'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.998
_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
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_diffrn_reflns_av_R_equivalents  0.0237
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         2.407
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  0.8017
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0161
_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^)+(0.0355P)^2^+0.2943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0513
_reflns_Friedel_coverage         0
_reflns_number_gt                3106
_reflns_number_total             3228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ccdc_deposit_PdClPzTz.cif
_cod_data_source_block           19vza001b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570924
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              98467
_shelx_hkl_checksum              18850