Synthesis, Characterization and Antiproliferative Evaluation of Pt(II) and Pd(II) Complexes with a Thiazine-Pyridine Derivative Ligand
Silvia Gutiérrez-Tarriño; Javier Espino; Francisco Luna-Giles; Ana B. Rodríguez; Jos'e A. Pariente; Emilio Viñuelas-Zahínos; Pharmaceuticals 14 (2021) 395–; doi:10.3390/ph14050395

data_1568402
_publ_section_title
;
 Synthesis, Characterization and Antiproliferative Evaluation of Pt(II)
 and Pd(II) Complexes with a Thiazine-Pyridine Derivative Ligand
;
_journal_name_full               Pharmaceuticals
_journal_page_first              395
_journal_paper_doi               10.3390/ph14050395
_journal_volume                  14
_journal_year                    2021
_chemical_formula_moiety         'C9 H12 N3 S, Cl, 2(H2 O)'
_chemical_formula_sum            'C9 H16 Cl N3 O2 S'
_chemical_formula_weight         265.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                96.00
_cell_angle_beta                 97.83
_cell_angle_gamma                101.18
_cell_formula_units_Z            2
_cell_length_a                   6.968
_cell_length_b                   9.577
_cell_length_c                   9.593
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      36.405
_cell_measurement_theta_min      2.86
_cell_volume                     616.489
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            57032
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.568
_diffrn_reflns_theta_min         2.163
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       plate
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.622
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.6803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5254
_reflns_number_total             6033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            PyTzHCl.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        616.5
_cod_database_code               1568402
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.950