A New Family of Doubly Cyclopalladated Diimines. A Remarkable Effect of the Linker between the Metalated Units on Their Cytotoxicity
Albert, Joan; Bosque, Ramon; Cadena, Magali; D’Andrea, Lucía; Granell, Jaume; González, Asensio; Quirante, Josefina; Calvis, Carmen; Messeguer, Ramon; Badía, Josefa; Baldomà, Laura; Calvet, Teresa; Font-Bardia, Mercè; Organometallics 33 (2014) 2862–; doi:10.1021/om500382f

data_4083373
_publ_section_title
;
 A New Family of Doubly Cyclopalladated Diimines. A Remarkable Effect of
 the Linker between the Metalated Units on Their Cytotoxicity
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2862
_journal_paper_doi               10.1021/om500382f
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C52 H42 Cl4 N2 P2 Pd2, 4(C D Cl3)'
_chemical_formula_sum            'C56 H42 Cl16 D4 N2 P2 Pd2'
_chemical_formula_weight         1592.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.66(3)
_cell_angle_beta                 83.29(2)
_cell_angle_gamma                67.85(3)
_cell_formula_units_Z            1
_cell_length_a                   10.174(5)
_cell_length_b                   13.126(6)
_cell_length_c                   13.579(5)
_cell_measurement_reflns_used    183
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     1667.1(13)
_computing_cell_refinement       AUTOMAR
_computing_data_collection       MARXDS
_computing_data_reduction        MARSCALE
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12042
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0329P)^2^+2.9725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                7664
_reflns_number_total             7780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500382f_si_003.cif
_cod_data_source_block           jalm80c
_cod_depositor_comments
'Adding full bibliography for 4083372--4083374.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083373