Access to the Parent Tetrakis(pyridine)gold(III) Trication, Facile Formation of Rare Au(III) Terminal Hydroxides, and Preliminary Studies of Biological Properties.
Corbo, Robert; Ryan, Gemma F.; Haghighatbin, Mohammad A.; Hogan, Conor F.; Wilson, David J. D.; Hulett, Mark D.; Barnard, Peter J.; Dutton, Jason L.; Inorganic chemistry 55 (2016) 2830–2839; doi:10.1021/acs.inorgchem.5b02667

data_4347052
_publ_section_title
;
 Access to the Parent Tetrakis(pyridine)gold(III) Trication, Facile
 Formation of Rare Au(III) Terminal Hydroxides, and Preliminary Studies of
 Biological Properties.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2830
_journal_page_last               2839
_journal_paper_doi               10.1021/acs.inorgchem.5b02667
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C22 H20.5 Au F6 N4.5 O7 S2'
_chemical_formula_weight         835.02
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                93.20(3)
_cell_angle_beta                 102.05(3)
_cell_angle_gamma                99.37(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8309(16)
_cell_length_b                   13.386(3)
_cell_length_c                   14.140(3)
_cell_measurement_reflns_used    5678
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.3190
_cell_measurement_theta_min      5.7470
_cell_volume                     1424.0(6)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    SHELXP
_computing_publication_material  SHELXP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14181
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    5.401
_exptl_absorpt_correction_T_max  0.6142
_exptl_absorpt_correction_T_min  0.2768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.459
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6179
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+2.9790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                5539
_reflns_number_total             6179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02667_si_002.cif
_cod_data_source_block           9phen
_cod_original_cell_volume        1424.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C22 H20.50 Au F6 N4.50 O7 S2'
_cod_database_code               4347052