Mononuclear Pd(ii) and Pt(ii) complexes with an α-N-heterocyclic thiosemicarbazone: cytotoxicity, solution behaviour and interaction versus proven models from biological media
Matesanz, Ana I.; Jimenez-Faraco, Eva; Ruiz, María C.; Balsa, Lucia M.; Navarro-Ranninger, Carmen; León, Ignacio E.; Quiroga, Adoracion G.; Inorganic Chemistry Frontiers 5 (2018) 73–; doi:10.1039/C7QI00446J

data_4349768
_publ_section_title
;
 Mononuclear Pd(ii) and Pt(ii) complexes with an \a-N-heterocyclic
 thiosemicarbazone: cytotoxicity, solution behaviour and interaction
 versus proven models from biological media
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              73
_journal_paper_doi               10.1039/C7QI00446J
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C14 H16 Cl N4 O Pd0.5 S2'
_chemical_formula_weight         409.08
_chemical_name_common            Pd(LH)2
_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   geom
_audit_update_record
;
2016-11-10 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.995(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.627(4)
_cell_length_b                   5.7150(18)
_cell_length_c                   20.939(7)
_cell_measurement_reflns_used    5278
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      21.9934
_cell_measurement_theta_min      2.4965
_cell_volume                     1743.7(9)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26868
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.665
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0761P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                2251
_reflns_number_total             3189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00446j2.cif
_cod_data_source_block           DocenciaInorganica01642
_cod_original_formula_sum        'C14 H16 Cl N4 O Pd0.50 S2'
_cod_database_code               4349768
_shelx_res_checksum              70846
_shelx_hkl_checksum              57514