trans-Thionate Derivatives of Pt(II) and Pd(II) with Water-Soluble Phosphane PTA and DAPTA Ligands: Antiproliferative Activity against Human Ovarian Cancer Cell Lines
Elena Guerrero; Susana Miranda; Sebastian Lüttenberg; Nils Fröhlich; Jan-Moritz Koenen; Fabian Mohr; Elena Cerrada; Mariano Laguna; Aránzazu Mendía; Inorganic Chemistry 52 (2013) 6635–6647; doi:10.1021/ic4006746

data_4335118
_publ_contact_author
;
  Dra. A. Mend\'ia
  Departamento de Qu\'imica Inorg\'anica. Area de Qu\'imica Inorg\'anica  
  Facultad de Ciencias
  Universidad de Burgos
  09001 Burgos, Spain
;
_publ_contact_author_email       amendia@ubu.es
_publ_section_title
;
 trans-Thionate Derivatives of Pt(II) and Pd(II) with Water-Soluble
 Phosphane PTA and DAPTA Ligands: Antiproliferative Activity against Human
 Ovarian Cancer Cell Lines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6635
_journal_page_last               6647
_journal_paper_doi               10.1021/ic4006746
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C14 H17 Cl3 N4 O P Pt0.5 S'
_chemical_formula_weight         524.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.082(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3834(16)
_cell_length_b                   9.5940(10)
_cell_length_c                   13.0386(13)
_cell_measurement_reflns_used    6578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.50
_cell_volume                     1921.6(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'WinGX v1.10.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi and Omega 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  0.2328
_diffrn_reflns_av_sigmaI/netI    0.1111
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19608
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    4.300
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.3776
_exptl_absorpt_correction_type   'multi-scan correction'
_exptl_absorpt_process_details   'SADABS (SHELDRICK, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.954
_refine_diff_density_min         -2.036
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       0.0020(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+34.9592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                3667
_reflns_number_total             3752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4006746_si_003_5.cif
_cod_data_source_block           compound17
_cod_original_formula_sum        'C14 H17 Cl3 N4 O P Pt0.50 S'
_cod_database_code               4335118