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_4328564
_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         'C12 H8 Au2 Cl3 N3'
_chemical_formula_sum            'C12 H8 Au2 Cl3 N3'
_chemical_formula_weight         694.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.920(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9230(12)
_cell_length_b                   17.8502(18)
_cell_length_c                   8.5309(11)
_cell_measurement_reflns_used    781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4292
_cell_measurement_theta_min      4.1839
_cell_volume                     1492.8(3)
_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 0.827
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details
;
  1 omega  -82.00  -53.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7381  -77.0000    0.0000 29

  2 omega  -87.00   12.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7381  -77.0000  120.0000 99

  3 omega  -51.00   43.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8319  -77.0000 -120.0000 94

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0034718502
_diffrn_orient_matrix_UB_12      -0.0374258441
_diffrn_orient_matrix_UB_13      -0.0232771792
_diffrn_orient_matrix_UB_21      0.0275521454
_diffrn_orient_matrix_UB_22      0.0129648499
_diffrn_orient_matrix_UB_23      -0.0596898066
_diffrn_orient_matrix_UB_31      0.0794329928
_diffrn_orient_matrix_UB_32      -0.0028195928
_diffrn_orient_matrix_UB_33      0.0335640080
_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  0.1097
_diffrn_reflns_av_sigmaI/netI    0.3155
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5238
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    20.160
_exptl_absorpt_correction_T_max  0.24385
_exptl_absorpt_correction_T_min  0.0064737
_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            orange
_exptl_crystal_density_diffrn    3.090
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.830
_refine_diff_density_min         -2.721
_refine_diff_density_rms         0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.2453
_refine_ls_R_factor_gt           0.1101
_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^)+(0.0847P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                996
_reflns_number_total             2828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202639t_si_002_2.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328564