Synthesis, Structural Characterization, Solution Behavior, and in Vitro Antiproliferative Properties of a Series of Gold Complexes with 2-(2'-Pyridyl)benzimidazole as Ligand: Comparisons of Gold(III) versus Gold(I) and Mononuclear versus Binuclear Derivatives
Maria Serratrice; Maria A. Cinellu; Laura Maiore; Maria Pilo; Antonio Zucca; Chiara Gabbiani; Annalisa Guerri; Ida Landini; Stefania Nobili; Enrico Mini; Luigi Messori; Inorganic Chemistry 51 (2012) 3161–3171; doi:10.1021/ic202639t

data_4328565
_publ_contact_author_address
;Department of Chemistry
University of  Sassari
Via Vienna 2
07100 Sassari
Italy
;
_publ_contact_author_email       cinellu@uniss.it
_publ_contact_author_fax         '+39 079 229559 '
_publ_contact_author_name        'Maria Agostina Cinellu'
_publ_contact_author_phone       '+39 079 229499'
_publ_section_title
;
 Synthesis, Structural Characterization, Solution Behavior, and in Vitro
 Antiproliferative Properties of a Series of Gold Complexes with
 2-(2'-Pyridyl)benzimidazole as Ligand: Comparisons of Gold(III) versus
 Gold(I) and Mononuclear versus Binuclear Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3161
_journal_page_last               3171
_journal_paper_doi               10.1021/ic202639t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C48 H38 Au2 N3 P2, F6 P'
_chemical_formula_sum            'C48 H38 Au2 F6 N3 P3'
_chemical_formula_weight         1257.66
_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                73.756(3)
_cell_angle_beta                 77.057(2)
_cell_angle_gamma                64.136(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9029(4)
_cell_length_b                   13.2996(5)
_cell_length_c                   17.0278(4)
_cell_measurement_reflns_used    11966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2742
_cell_measurement_theta_min      4.3350
_cell_volume                     2506.73(15)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details
;
  1 omega  -89.00    4.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5934  -38.0000  -90.0000 93

  2 omega  -83.00   -4.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5934  -38.0000 -150.0000 79

  3 omega  -89.00    4.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5934  -77.0000   60.0000 93

  4 omega  -78.00   11.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5934  -77.0000  150.0000 89

  5 omega  -35.00   54.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5934   38.0000   30.0000 89

  6 omega  -50.00   -3.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6872  -77.0000  -60.0000 47

  7 omega    0.00   74.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6872 -120.0000  -40.0000 74

  8 omega  -50.00   45.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6872  -38.0000  150.0000 95

  9 omega   -7.00   74.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6872 -120.0000  139.0000 81

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0143459474
_diffrn_orient_matrix_UB_12      0.0112356963
_diffrn_orient_matrix_UB_13      -0.0433791692
_diffrn_orient_matrix_UB_21      -0.0035762226
_diffrn_orient_matrix_UB_22      0.0544907283
_diffrn_orient_matrix_UB_23      0.0011660016
_diffrn_orient_matrix_UB_31      0.0596759827
_diffrn_orient_matrix_UB_32      -0.0242614683
_diffrn_orient_matrix_UB_33      0.0051607521
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37484
_diffrn_reflns_theta_full        29.32
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    5.998
_exptl_absorpt_correction_T_max  0.5489
_exptl_absorpt_correction_T_min  0.22324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         11979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0515P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                6248
_reflns_number_total             11979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202639t_si_002_3.cif
_cod_data_source_block           10
_cod_original_cell_volume        2506.73(14)
_cod_database_code               4328565