Preparation and Characterization of Two New N-Heterocyclic Carbene Gold(I) Complexes and Comparison of Their Catalytic Activity to Au(IPr)Cl
Gung, Benjamin W.; Bailey, Lauren N.; Craft, Derek T.; Barnes, Charles L.; Kirschbaum, Kristin; Organometallics 29 (2010) 3450–; doi:10.1021/om100504z

data_4066525
_publ_section_title
;
 Preparation and Characterization of Two New N-Heterocyclic Carbene
 Gold(I) Complexes and Comparison of Their Catalytic Activity to Au(IPr)Cl
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3450
_journal_paper_doi               10.1021/om100504z
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H22 Au Cl N2'
_chemical_formula_sum            'C19 H22 Au Cl N2'
_chemical_formula_weight         510.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.031(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8671(16)
_cell_length_b                   8.2509(12)
_cell_length_c                   12.0106(17)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      2.2
_cell_volume                     924.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD detector Smart6000'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13547
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         33.27
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    8.103
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Sheldrick1996;Blessing,ActaC.1995,A51,33
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    'riding, Uiso with U(bonded C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         6460
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.1303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                5736
_reflns_number_total             6460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100504z_si_002.cif
_cod_data_source_block           C19H22AuClN2
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4066525