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_4130879
_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
'C32 H33 Au F N, 1.17(C H2 Cl2), 0.33 (C5 H12)'
_chemical_formula_sum            'C34.83 H39.33 Au Cl2.33 F N'
_chemical_formula_weight         770.69
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   31.0475(2)
_cell_length_b                   31.0475(2)
_cell_length_c                   41.4313(4)
_cell_measurement_reflns_used    43709
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.4920
_cell_measurement_theta_min      2.4130
_cell_volume                     39937.6(5)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.38.41o (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'CrysAlisPro, Version 1.171.38.41o (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.38.41o (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014 and PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            205574
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.541
_diffrn_reflns_theta_min         2.174
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.38.41o (Rigaku Oxford Diffraction, 2015).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             18384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.876
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         23571
_refine_ls_number_restraints     1074
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+391.1380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15612
_reflns_number_total             23576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07763_si_012.cif
_cod_data_source_block           NV1608
_cod_original_cell_volume        39937.5(7)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4130879
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.829
_oxdiff_exptl_absorpt_empirical_full_max 1.434
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              62969
_shelx_hkl_checksum              60767