Reactivity of NHC Au(i)‒C σ-bonds with electrophiles. An investigation of their possible involvement in catalytic C‒C bond formation
Johnson, Magnus T.; Marthinus Janse van Rensburg, J.; Axelsson, Martin; Ahlquist, Mårten S. G.; Wendt, Ola F.; Chemical Science 2 (2011) 2373–; doi:10.1039/c1sc00428j

data_1515523
_publ_section_title
;
 Reactivity of NHC Au(i)--C \s-bonds with electrophiles. An investigation
 of their possible involvement in catalytic C--C bond formation
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              2373
_journal_paper_doi               10.1039/c1sc00428j
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C22 H27 Au N2'
_chemical_formula_sum            'C22 H27 Au N2'
_chemical_formula_weight         516.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-11-29T13:02:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 98.648(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.327(2)
_cell_length_b                   29.402(4)
_cell_length_c                   8.849(1)
_cell_measurement_reflns_used    3190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.1663
_cell_measurement_theta_min      2.4163
_cell_volume                     2141.9(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0447461168
_diffrn_orient_matrix_UB_12      0.0060852236
_diffrn_orient_matrix_UB_13      -0.0587130236
_diffrn_orient_matrix_UB_21      0.0732919355
_diffrn_orient_matrix_UB_22      -0.0026570973
_diffrn_orient_matrix_UB_23      0.0512768898
_diffrn_orient_matrix_UB_31      0.0032166186
_diffrn_orient_matrix_UB_32      -0.0231293438
_diffrn_orient_matrix_UB_33      -0.021325748
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.1201
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13994
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    6.874
_exptl_absorpt_correction_T_max  0.6093
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.88
_refine_diff_density_min         -1.18
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.151
_reflns_number_gt                2236
_reflns_number_total             4149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00428j.txt
_cod_data_source_block           compound4sw
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2141.9(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1515523