Facile oxidative addition of aryl iodides to gold(i) by ligand design: bending turns on reactivity.
Joost, Maximilian; Zeineddine, Abdallah; Estévez, Laura; Mallet Ladeira, Sonia; Miqueu, Karinne; Amgoune, Abderrahmane; Bourissou, Didier; Journal of the American Chemical Society 136 (2014) 14654–14657; doi:10.1021/ja506978c

data_4122758
_publ_section_title
;
 Facile oxidative addition of aryl iodides to gold(i) by ligand design:
 bending turns on reactivity.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14654
_journal_page_last               14657
_journal_paper_doi               10.1021/ja506978c
_journal_volume                  136
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C29 H55 Au B10 I N4 P2, C2 F6 N O4 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C33 H59 Au B10 Cl4 F6 I N5 O4 P2 S2'
_chemical_formula_weight         1403.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.4030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6158(4)
_cell_length_b                   24.9363(8)
_cell_length_c                   17.8759(6)
_cell_measurement_reflns_used    9530
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.29
_cell_measurement_wavelength     0.71073
_cell_volume                     5421.6(3)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72814
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.678
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+10.3239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                7826
_reflns_number_total             11065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja506978c_si_002.cif
_cod_data_source_block           6i
_cod_depositor_comments
'Adding full bibliography for 4122757--4122760.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4122758