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_4130887
_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         'C26 H14 Au F10 N'
_chemical_formula_sum            'C26 H14 Au F10 N'
_chemical_formula_weight         727.35
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 93.3304(12)
_cell_angle_gamma                90
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_cell_length_b                   18.1864(2)
_cell_length_c                   17.5332(2)
_cell_measurement_reflns_used    32639
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      31.5470
_cell_measurement_theta_min      2.5210
_cell_volume                     2346.68(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)'
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'CrysAlisPro, Version 1.171.38.41o (Rigaku Oxford Diffraction, 2015)'
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_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'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70201
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
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_diffrn_reflns_theta_max         31.752
_diffrn_reflns_theta_min         2.240
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_exptl_absorpt_correction_T_max  0.06982
_exptl_absorpt_correction_T_min  0.04062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Spherical absorption correction
 using equivalent radius and absorption coefficient.
plus an 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    2.059
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.311
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+8.5535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7104
_reflns_number_total             7728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07763_si_010.cif
_cod_data_source_block           NV1612
_cod_original_cell_volume        2346.67(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4130887
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.653
_oxdiff_exptl_absorpt_empirical_full_max 1.734
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              61518
_shelx_hkl_checksum              38981