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_4328563
_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         'C18 H20 Au N6 P'
_chemical_formula_sum            'C18 H20 Au N6 P'
_chemical_formula_weight         548.34
_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                 94.982(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0844(3)
_cell_length_b                   12.0678(5)
_cell_length_c                   21.1691(8)
_cell_measurement_reflns_used    2880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0650
_cell_measurement_theta_min      4.2052
_cell_volume                     1802.98(13)
_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
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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_data_reduction
;
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 0.840
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details
;
  1 omega  -51.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2205  -38.0000  -60.0000 105

  2 omega   41.00  101.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2205  179.0000 -150.0000 60

  3 omega  -48.00   26.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2205  -38.0000 -150.0000 74

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0311262217
_diffrn_orient_matrix_UB_12      -0.0373464540
_diffrn_orient_matrix_UB_13      -0.0228298080
_diffrn_orient_matrix_UB_21      -0.0737505116
_diffrn_orient_matrix_UB_22      0.0184825912
_diffrn_orient_matrix_UB_23      -0.0223253086
_diffrn_orient_matrix_UB_31      0.0608652310
_diffrn_orient_matrix_UB_32      0.0414635129
_diffrn_orient_matrix_UB_33      -0.0105958089
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7511
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    8.263
_exptl_absorpt_correction_T_max  0.083835
_exptl_absorpt_correction_T_min  0.05546
_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            'pale yellow'
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.114
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4074
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0844P)^2^+2.9072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                2432
_reflns_number_total             4074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202639t_si_002_1.cif
_cod_data_source_block           6
_cod_original_cell_volume        1802.97(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4328563