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_1568400
_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 H11 Cl2 N3 Pd S, C2 H6 O'
_chemical_formula_sum            'C11 H17 Cl2 N3 O Pd S'
_chemical_formula_weight         416.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-05-28T13:18:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.575(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6048(4)
_cell_length_b                   9.0445(3)
_cell_length_c                   13.8167(5)
_cell_measurement_reflns_used    1938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      2.74
_cell_volume                     1484.12(9)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41947
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.139
_diffrn_reflns_theta_min         1.715
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  0.7256
_exptl_absorpt_correction_T_min  0.5853
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.545
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         5649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0186P)^2^+0.9557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                4746
_reflns_number_total             5649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            PdPyTz.cif
_cod_data_source_block           al03eza1n
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568400