Potential Anticancer Heterometallic Fe‒Au and Fe‒Pd Agents: Initial Mechanistic Insights
Lease, Nicholas; Vasilevski, Vadim; Carreira, Monica; de Almeida, Andreia; Sanaú, Mercedes; Hirva, Pipsa; Casini, Angela; Contel, María; Journal of Medicinal Chemistry 56 (2013) 5806–; doi:10.1021/jm4007615

data_1512128
_publ_section_title
;
 Potential Anticancer Heterometallic Fe--Au and Fe--Pd Agents: Initial
 Mechanistic Insights
;
_journal_issue                   14
_journal_name_full               'Journal of Medicinal Chemistry'
_journal_page_first              5806
_journal_paper_doi               10.1021/jm4007615
_journal_volume                  56
_journal_year                    2013
_chemical_formula_sum            'C25 H22 Cl5 N2 P Pd'
_chemical_formula_weight         665.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.102(3)
_cell_length_b                   14.328(3)
_cell_length_c                   15.347(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2676.5(11)
_computing_cell_refinement       'Denzo and Scalepack(Otwinowski & Minor1997)'
_computing_data_collection       'Collect(Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo and Scalepack(Otwinowski & Minor1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11272
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0011(3)
_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   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6100
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+3.5170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                4526
_reflns_number_total             6100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm4007615_si_002.cif
_cod_data_source_block           import
_cod_original_cell_volume        2676.6(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1512128