Carbene Transfer from Triazolylidene Gold Complexes as a Potent Strategy for Inducing High Catalytic Activity
Daniel Canseco-Gonzalez; Ana Petronilho; Helge Müller-Bunz; Kohsuke Ohmatsu; Takashi Ooi; Martin Albrecht; Journal of the American Chemical Society 135 (2013) 13193–13203; doi:10.1021/ja406999p

data_4120746
_publ_contact_author
;
        Prof. Dr. Martin Albrecht
        School of Chemistry and Chemical Biology
        University College Dublin
        Belfield
        Dublin 4
        Ireland
;
_publ_contact_author_email       martin.albrecht@ucd.ie
_publ_contact_author_fax         '00353 1 716-2501'
_publ_contact_author_phone       '00353 1 716-2504'
_publ_section_title
;
 Carbene Transfer from Triazolylidene Gold Complexes as a Potent Strategy
 for Inducing High Catalytic Activity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13193
_journal_page_last               13203
_journal_paper_doi               10.1021/ja406999p
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C36 H50 Au2 N8 O4, C H Cl3'
_chemical_formula_sum            'C37 H51 Au2 Cl3 N8 O4'
_chemical_formula_weight         1172.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.359(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.668(3)
_cell_length_b                   6.1938(3)
_cell_length_c                   27.143(2)
_cell_measurement_reflns_used    11342
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6320
_cell_measurement_theta_min      3.6530
_cell_volume                     4280.5(7)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35030
_diffrn_reflns_theta_full        77.00
_diffrn_reflns_theta_max         80.50
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    14.810
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       needle
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.2973
_exptl_crystal_size_mid          0.0187
_exptl_crystal_size_min          0.0159
_refine_diff_density_max         2.264
_refine_diff_density_min         -4.491
_refine_diff_density_rms         0.284
_refine_ls_extinction_coef       0.00025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+52.0735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                3919
_reflns_number_total             4501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja406999p_si_002_1.cif
_cod_data_source_block           alb208(2h)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4120746