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_4083374
_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_sum            'C29 H12 Cl13 D13 N4 Pd2'
_chemical_formula_weight         1116.26
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 92.57(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.279(5)
_cell_length_b                   17.485(5)
_cell_length_c                   20.611(7)
_cell_measurement_reflns_used    1597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     4061(3)
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
_computing_data_reduction        'MARSCALE (Claudio Klein, 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.702
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.702
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15482
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.617
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.161
_diffrn_reflns_theta_min         2.867
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 3017 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8830
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+1.6171P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.755
_reflns_Friedel_fraction_max     0.532
_reflns_number_gt                8119
_reflns_number_total             8830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500382f_si_003.cif
_cod_data_source_block           jglm108a
_cod_depositor_comments
'Adding full bibliography for 4083372--4083374.cif.'
_cod_database_code               4083374