Antitumor Metallothiosemicarbazonates: Structure and Antitumor Activity of Palladium Complex of Phenanthrenequinone Thiosemicarbazone
Subhash Padhye; Zahra Afrasiabi; Ekk Sinn; Jansina Fok; Kapil Mehta; Nigam Rath; Inorganic Chemistry 44 (2005) 1154–1156; doi:10.1021/ic048214v

data_4308629
_publ_section_title
;
Antitumor Metallothiosemicarbazonates: Structure and Antitumor Activity
of Palladium Complex of Phenanthrenequinone Thiosemicarbazone
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1154
_journal_page_last               1156
_journal_paper_doi               10.1021/ic048214v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H17 Cl N4 O2 Pd S'
_chemical_formula_weight         495.27
_chemical_name_common            PdPQTS
_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-02
_cell_angle_alpha                90.00
_cell_angle_beta                 90.252(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.552(4)
_cell_length_b                   5.3936(18)
_cell_length_c                   33.071(11)
_cell_measurement_temperature    295(2)
_cell_volume                     1882.2(11)
_computing_structure_refinement  'BRUKER-SHELXTL 2002'
_computing_structure_solution    'BRUKER-SHELXTL 2002'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1291
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            11498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.260
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.285
_refine_diff_density_min         -4.466
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.407
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.407
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.1566
_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^)+(0.0225P)^2^+80.8990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2799
_refine_ls_wR_factor_ref         0.2859
_reflns_number_gt                3033
_reflns_number_total             3320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048214vsi20050110_035223.cif
_cod_data_source_block           14
_cod_database_code               4308629