Chiral N-Heterocyclic Carbene Gold Complexes: Synthesis, Properties, and Application in Asymmetric Catalysis
Banerjee, Dipshikha; Buzas, Andrea K.; Besnard, Céline; Kündig, E. Peter; Organometallics 31 (2012) 8348–; doi:10.1021/om300917m

data_4079658
_publ_section_title
;
 Chiral N-Heterocyclic Carbene Gold Complexes: Synthesis, Properties, and
 Application in Asymmetric Catalysis
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8348
_journal_paper_doi               10.1021/om300917m
_journal_volume                  31
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H36 Au Cl N2 O2'
_chemical_formula_sum            'C27 H36 Au Cl N2 O2'
_chemical_formula_weight         652.99
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-06-08
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.1135(6)
_cell_length_b                   16.1135(6)
_cell_length_c                   42.1276(11)
_cell_measurement_reflns_used    12237
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      75.0382
_cell_measurement_theta_min      2.7400
_cell_volume                     10938.2(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
  1 omega  -43.00   33.00   0.8000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.8966   57.0000   30.0000 95

  2 omega  -48.00   33.60   0.8000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.8966   38.0000  150.0000 102

  3 omega  -66.00  -26.80   0.8000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.8966  -38.0000  -60.0000 49

  4 omega   91.00  126.20   0.8000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.8966  178.0000 -150.0000 44

  5 omega   83.00  121.40   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.5399   45.0000  -30.0000 48

  6 omega   34.00   61.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.5399  -45.0000 -150.0000 34

  7 omega  108.00  172.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.5399   87.0000   85.0000 80

  8 omega   49.00   82.60   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.5399  -30.0000 -150.0000 42

  9 omega   31.00   90.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.5399  -30.0000   60.0000 74

 10 omega  102.00  178.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.5399  125.0000 -180.0000 95

 11 omega   96.00  178.40   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.5399  125.0000  -60.0000 103

 12 omega   57.00  123.40   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.5399  -61.0000   30.0000 83
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0395091000
_diffrn_orient_matrix_UB_12      0.0421572000
_diffrn_orient_matrix_UB_13      0.0290673000
_diffrn_orient_matrix_UB_21      -0.0152070000
_diffrn_orient_matrix_UB_22      0.0855991000
_diffrn_orient_matrix_UB_23      -0.0152726000
_diffrn_orient_matrix_UB_31      -0.0855718000
_diffrn_orient_matrix_UB_32      0.0046412000
_diffrn_orient_matrix_UB_33      0.0162754000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            43581
_diffrn_reflns_theta_full        68.50
_diffrn_reflns_theta_max         75.22
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.197
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.1039
_exptl_crystal_size_mid          0.0729
_exptl_crystal_size_min          0.0374
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0524P)^2^+64.9361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                9971
_reflns_number_total             10938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300917m_si_002.cif
_cod_data_source_block           SS13
_cod_original_cell_volume        10938.3(7)
_cod_database_code               4079658
_chemical_oxdiff_formula         'C27 H36 Au1 Cl1 N2 O2'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97