Evidence for Direct Transmetalation of Au<sup>III</sup>-F with Boronic Acids.
Kumar, Roopender; Linden, Anthony; Nevado, Cristina; Journal of the American Chemical Society 138 (2016) 13790–13793; doi:10.1021/jacs.6b07763

data_4130882
_publ_section_title
;
 Evidence for Direct Transmetalation of Au<sup>III</sup>-F with Boronic
 Acids.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13790
_journal_page_last               13793
_journal_paper_doi               10.1021/jacs.6b07763
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C42 H46 Au N, C5 H12'
_chemical_formula_sum            'C47 H58 Au N'
_chemical_formula_weight         833.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.844(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8532(10)
_cell_length_b                   10.5063(6)
_cell_length_c                   19.8505(14)
_cell_measurement_reflns_used    4242
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.4
_cell_volume                     3923.1(4)
_computing_cell_refinement
;
CrysAlisPro, version 1.171.37.31d (Agilent Technologies, 2012)
;
_computing_data_collection
;
CrysAlisPro, version 1.171.37.31d (Agilent Technologies, 2012)
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_computing_data_reduction
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CrysAlisPro, version 1.171.37.31d (Agilent Technologies, 2012)
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_computing_molecular_graphics
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<i>Mercury</i> (Macrae et al., 2006)
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_computing_publication_material
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Olex2 (Dolomanov et al., 2009), <i>PLATON for Windows</i> (Spek, 2003) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  ' SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0025510000
_diffrn_orient_matrix_UB_12      0.0032656000
_diffrn_orient_matrix_UB_13      0.0357675000
_diffrn_orient_matrix_UB_21      0.0315060000
_diffrn_orient_matrix_UB_22      -0.0370413000
_diffrn_orient_matrix_UB_23      0.0009783000
_diffrn_orient_matrix_UB_31      0.0205161000
_diffrn_orient_matrix_UB_32      0.0563948000
_diffrn_orient_matrix_UB_33      -0.0015492000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27436
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         2.416
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.782
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.036
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7165
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                4888
_reflns_number_total             7165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07763_si_013.cif
_cod_data_source_block           rk0503
_cod_database_code               4130882
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19A-C20A = C20A-C21A = C21A-C19A
 2.46174 with sigma of 0.01
 C19B-C20B = C20B-C21B = C21B-C19B
 2.46174 with sigma of 0.01
 C18-C19A \\sim C18-C19B \\sim C18-C20A \\sim C18-C20B \\sim C18-C21A \\sim
C18-C21B
 with sigma of 0.005
 C43-C44 \\sim C44-C45 \\sim C45-C46 \\sim C46-C47
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C19A \\sim C20A \\sim C21A \\sim C19B \\sim C20B \\sim C21B: within 3A with
sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20B)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20A)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 1(DANG)=1(DANG)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C10(H10), C12(H12), C15(H15), C16(H16), C17(H17),
 C24(H24), C25(H25), C27(H27), C28(H28), C34(H34), C35(H35), C37(H37), C38(H38)
5.c Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C20A(H20A,H20B,H20C), C20B(H20D,
 H20E,H20F), C21A(H21A,H21B,H21C), C21B(H21D,H21E,H21F), C22(H22A,H22B,H22C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C47(H47A,
 H47B,H47C)
;
_shelx_res_checksum              90295
_shelx_hkl_checksum              35324