Rationale for the sluggish oxidative addition of aryl halides to Au(I)
Madeleine Livendahl; Charles Goehry; Feliu Maseras; Antonio M. Echavarren; Chem.Commun. 50 (2011) 1533–; doi:10.1039/c3cc48914k

data_7111873
_publ_section_title
;
 Rationale for the sluggish oxidative addition of aryl halides to Au(I)
;
_journal_name_full               Chem.Commun.
_journal_page_first              1533
_journal_paper_doi               10.1039/c3cc48914k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C21 H18 Au Cl I3 O3 P'
_chemical_formula_sum            'C21 H18 Au Cl I3 O3 P'
_chemical_formula_weight         962.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.718(2)
_cell_length_b                   8.0042(12)
_cell_length_c                   33.333(5)
_cell_measurement_reflns_used    6581
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.4411
_cell_measurement_theta_min      2.4441
_cell_volume                     4994.0(12)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'GIS (Bruker)'
_computing_data_reduction
'SAINT (Bruker, 2009); XPREP (Sheldrick, 2008)'
_computing_molecular_graphics    'Jmol (Jmol.org, 2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'XOS X-beam microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            29265
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    9.792
_exptl_absorpt_correction_T_max  0.2448
_exptl_absorpt_correction_T_min  0.0798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008) SADABS. University of G\"ottingen, Germany.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+16.7143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                3547
_reflns_number_total             4402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48914k.txt
_cod_data_source_block           scan_0m_pbca
_cod_original_cell_volume        4994.0(13)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7111873