Decarboxylation of aromatic carboxylic acids by gold(I)-N-heterocyclic carbene (NHC) complexes
Stephanie Dupuy; Faima Lazreg; Alexandra M. Z. Slawin; Catherine S. J. Cazin; Steven P. Nolan; Chem.Commun. 47 (2011) 5455–; doi:10.1039/c1cc10917k

data_7106372
_publ_section_title
;
 Decarboxylation of aromatic carboxylic acids by gold(I)-N-heterocyclic
 carbene (NHC) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              5455
_journal_paper_doi               10.1039/c1cc10917k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C36 H45 Au N2 O4,2(C H2 Cl2)'
_chemical_formula_sum            'C38 H49 Au Cl4 N2 O4'
_chemical_formula_weight         936.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.825(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.985(4)
_cell_length_b                   12.209(3)
_cell_length_c                   21.415(5)
_cell_measurement_reflns_used    12957
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.4
_cell_volume                     4330.0(18)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.1617
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27146
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    3.681
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.191
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.039(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         13961
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                10092
_reflns_number_total             13961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10917k.txt
_cod_data_source_block           4
_cod_original_cell_volume        4330.3(17)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7106372