Mechanism of Photoredox-Initiated C-C and C-N Bond Formation by Arylation of IPrAu(I)-CF<sub>3</sub> and IPrAu(I)-Succinimide.
Kim, Suhong; Toste, F. Dean; Journal of the American Chemical Society 141 (2019) 4308–4315; doi:10.1021/jacs.8b11273

data_4127486
_publ_section_title
;
 Mechanism of Photoredox-Initiated C-C and C-N Bond Formation by Arylation
 of IPrAu(I)-CF<sub>3</sub> and IPrAu(I)-Succinimide.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4308
_journal_page_last               4315
_journal_paper_doi               10.1021/jacs.8b11273
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'(C37 H46 Au N4 O5), (C H2 CL2), (B F4), 2.37(H2 0)'
_chemical_formula_sum            'C38 H52.73 Au B Cl2 F4 N4 O7.37'
_chemical_formula_weight         1038.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                77.775(2)
_cell_angle_beta                 89.028(2)
_cell_angle_gamma                86.844(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4200(6)
_cell_length_b                   12.6660(6)
_cell_length_c                   14.5678(8)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.26
_cell_volume                     2236.3(2)
_computing_cell_refinement       'Bruker SAINT V8.34A'
_computing_data_collection       'Bruker APEX2 v.2014.1'
_computing_data_reduction        'Bruker SAINT V8.34A'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32879
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_min         1.430
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.475
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       rod
_exptl_crystal_F_000             1043
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8124
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+4.0285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7458
_reflns_number_total             8124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b11273_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4127486
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.489
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              94599
_shelx_hkl_checksum              18020