C-C Coupling Reactivity of an Alkylgold(III) Fluoride Complex with Arylboronic Acids
Neal P. Mankad; F. Dean Toste; Journal of the American Chemical Society 132 (2010) 12859–12861; doi:10.1021/ja106257n

data_4103071
_publ_section_title
;
 C-C Coupling Reactivity of an Alkylgold(III) Fluoride Complex with
 Arylboronic Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12859
_journal_page_last               12861
_journal_paper_doi               10.1021/ja106257n
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C59 H81 Au2 Cl9 F2 N4'
_chemical_formula_weight         1597.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.313(4)
_cell_angle_beta                 96.724(4)
_cell_angle_gamma                94.821(4)
_cell_formula_units_Z            2
_cell_length_a                   12.199(4)
_cell_length_b                   12.756(4)
_cell_length_c                   20.890(7)
_cell_measurement_reflns_used    8523
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.70
_cell_volume                     3216.5(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43827
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.975
_exptl_absorpt_correction_T_max  0.7890
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
; 
The asymmetric unit contains two fluoride anions and three chloroform 
molecules that were treated collectively as a diffuse contribution to the 
overall scattering without specific atom positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         1.567
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.775
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         11668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.775
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+31.3970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                7807
_reflns_number_total             11668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106257n_si_001.cif
_cod_data_source_block           npm006p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3216.6(17)
_cod_database_code               4103071