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_4120750
_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_absolute_configuration ad
_chemical_formula_moiety
'4 (C38 H46 Au N6), C4 H10 O, 1.58 (Cl2 I), 2.42 (Cl), 0.83 (H2 O)'
_chemical_formula_sum            'C156 H195.67 Au4 Cl5.58 I1.58 N24 O1.83'
_chemical_formula_weight         3623.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.831(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.3325(3)
_cell_length_b                   16.0148(1)
_cell_length_c                   17.1142(2)
_cell_measurement_reflns_used    81583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4072
_cell_measurement_theta_min      2.8183
_cell_volume                     7907.67(15)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_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 0.997
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            141315
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    4.160
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
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            'pale red'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             3620.9
_exptl_crystal_size_max          0.1983
_exptl_crystal_size_mid          0.1801
_exptl_crystal_size_min          0.0254
_refine_diff_density_max         1.350
_refine_diff_density_min         -2.666
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.031(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         20620
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0404P)^2^+23.1444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                19978
_reflns_number_total             20620
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja406999p_si_002_5.cif
_cod_data_source_block           alb167(4e)
_cod_original_cell_volume        7907.67(13)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4120750