Synthesis and structure of a new thiazoline-based palladium(II) complex that promotes cytotoxicity and apoptosis of human promyelocytic leukemia HL-60 cells
Javier Espino; Elena Fernández-Delgado; Samuel Estirado; Francisco Luna-Giles; Felipe de la Cruz-Martinez; Sergio Villa-Carballar; Emilio Viñuelas-Zahínos; Francisco Luna-Giles; Jos'e A. Pariente; Scientific Reports 10 (2020) 16745–; doi:10.1038/s41598-020-73488-0

data_1568403
_publ_section_title
;
 Synthesis and structure of a new thiazoline-based palladium(II) complex
 that promotes cytotoxicity and apoptosis of human promyelocytic leukemia
 HL-60 cells
;
_journal_name_full               'Scientific Reports'
_journal_page_first              16745
_journal_paper_doi               10.1038/s41598-020-73488-0
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C22 H24 Cl2 N8 Pd2 S4, 2(Cl), 4(H2 O)'
_chemical_formula_sum            'C22 H32 Cl4 N8 O4 Pd2 S4'
_chemical_formula_weight         955.39
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-01-15T18:33:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.63(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.184(5)
_cell_length_b                   21.669(8)
_cell_length_c                   21.746(8)
_cell_measurement_reflns_used    1948
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      3.38
_cell_volume                     6683(4)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-14 (Sheldrick 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0
_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  0.0362
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25449
_diffrn_reflns_point_group_measured_fraction_full 0
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        0.5
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_min         1.327
_exptl_absorpt_coefficient_mu    1.69
_exptl_absorpt_correction_T_max  0.8376
_exptl_absorpt_correction_T_min  0.7716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       prism
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.698
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         25449
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0071P)^2^+15.8818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0
_reflns_number_gt                21564
_reflns_number_total             25449
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            PdPyTT.cif
_cod_data_source_block           al02eza1n
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568403
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.81
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              17364
_shelx_hkl_checksum              2657