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_4122467
_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            'C49 H60 Au3 Cl6 F3 N12 O3 S'
_chemical_formula_weight         1757.74
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.626(4)
_cell_length_b                   22.161(4)
_cell_length_c                   18.053(4)
_cell_measurement_reflns_used    10879
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.130
_cell_measurement_theta_min      3.217
_cell_volume                     7038(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27587
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    6.547
_exptl_absorpt_correction_T_max  0.5071
_exptl_absorpt_correction_T_min  0.3543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.561
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         12443
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+16.9798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                9977
_reflns_number_total             12443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja506365m_si_002.cif
_cod_data_source_block           9B
_cod_depositor_comments
'Adding full bibliography for 4122466--4122474.cif.'
_cod_original_cell_volume        7038(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C24.50 H30 Au1.50 Cl3 F1.50 N6 O1.50 S0.50'
_cod_database_code               4122467