Facile Formation of Homoleptic Au(III) Trications via Simultaneous Oxidation and Ligand Delivery from [PhI(pyridine)2](2+).
Corbo, Robert; Pell, Thomas P.; Stringer, Bradley D.; Hogan, Conor F.; Wilson, David J. D.; Barnard, Peter J.; Dutton, Jason L.; Journal of the American Chemical Society 136 (2014) 12415–12421; doi:10.1021/ja506365m

data_4122471
_publ_section_title
;
 Facile Formation of Homoleptic Au(III) Trications via Simultaneous
 Oxidation and Ligand Delivery from [PhI(pyridine)2](2+).
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12415
_journal_page_last               12421
_journal_paper_doi               10.1021/ja506365m
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C57 H56 Au2 F15 N16 O15 S5'
_chemical_formula_weight         2044.42
_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                65.18(3)
_cell_angle_beta                 80.58(3)
_cell_angle_gamma                70.10(3)
_cell_formula_units_Z            2
_cell_length_a                   12.544(3)
_cell_length_b                   18.171(4)
_cell_length_c                   21.209(4)
_cell_measurement_reflns_used    18795
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.3740
_cell_measurement_theta_min      3.4410
_cell_volume                     4125(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47006
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    3.778
_exptl_absorpt_correction_T_max  0.5660
_exptl_absorpt_correction_T_min  0.5187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2006
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.453
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         17437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+7.0051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                14309
_reflns_number_total             17437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja506365m_si_002.cif
_cod_data_source_block           13CN
_cod_depositor_comments
'Adding full bibliography for 4122466--4122474.cif.'
_cod_original_cell_volume        4124.7(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28.50 H28 Au F7.50 N8 O7.50 S2.50'
_cod_database_code               4122471