Palladium(ii) complexes bearing 1-iminothiolate-3,5-dimethylpyrazoles: synthesis, cytotoxicity, DNA binding and enzymatic inhibition studies
de Moura, Thales Reggiani; Zanetti, Renan Diego; Silva, Debora Eduarda Soares; de Farias, Renan Lira; Mauro, Antonio Eduardo; Pereira, José Clayston Melo; de Souza, Aline Aparecida; da Silva Siqueira, Fábio; de Souza Júdice, Wagner Alves; Lima, Mauro Almeida; Rocha, Fillipe Vieira; Deflon, Victor Marcelo; Vieira de Godoy Netto, Adelino; New Journal of Chemistry 44 (2020) 19891–19901; doi:10.1039/D0NJ02825H

data_7060135
_publ_section_title
;
 Palladium(ii) complexes bearing 1-iminothiolate-3,5-dimethylpyrazoles:
 synthesis, cytotoxicity, DNA binding and enzymatic inhibition studies
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19891
_journal_page_last               19901
_journal_paper_doi               10.1039/D0NJ02825H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C26 H27 Cl N3 P Pd S'
_chemical_formula_weight         586.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.1066(3)
_cell_length_b                   14.6728(5)
_cell_length_c                   38.6322(14)
_cell_measurement_reflns_used    9365
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.47
_cell_volume                     5162.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            77198
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.109
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.880
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.535
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.375
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+13.5021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5032
_reflns_number_total             5292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02825h2.cif
_cod_data_source_block           shelx
_cod_database_code               7060135
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.478
_shelx_estimated_absorpt_t_max   0.827
_shelx_res_checksum              45091