From metallic gold to [Au(NHC)2](+) complexes: an easy, one-pot method.
Lozada-Rodríguez, Leticia; Pelayo-Vázquez, José B; Rangel-Salas, Irma I; Alvarado-Rodríguez, José G; Peregrina-Lucano, A Aarón; Pérez-Centeno, Armando; López-Dellamary-Toral, Fernando A; Cortes-Llamas, Sara A; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3809–3811; doi:10.1039/c7dt00322f

data_7041972
_publ_section_title
;
 From metallic gold to [Au(NHC)2](+) complexes: an easy, one-pot method.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3809
_journal_page_last               3811
_journal_paper_doi               10.1039/c7dt00322f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C42 H48 Au N4, C24 H20 B'
_chemical_formula_sum            'C66 H68 Au B N4'
_chemical_formula_weight         1125.02
_chemical_melting_point          431
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-12-15 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                103.5268(12)
_cell_angle_beta                 93.6234(11)
_cell_angle_gamma                92.6597(11)
_cell_formula_units_Z            2
_cell_length_a                   11.79038(16)
_cell_length_b                   13.8657(2)
_cell_length_c                   18.2438(3)
_cell_measurement_reflns_used    51375
_cell_measurement_temperature    274
_cell_measurement_theta_max      77.4120
_cell_measurement_theta_min      3.2120
_cell_volume                     2888.24(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      274
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega -122.00   -1.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -19.0000  -30.0000 121

  2 omega  -50.00   32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   38.0000  150.0000 82

  3 omega  -50.00   32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   38.0000  -30.0000 82

  4 omega   57.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3574  178.0000  -60.0000 74

  5 omega   57.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3574  178.0000  120.0000 74

  6 omega   88.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000 -150.0000 90

  7 omega   38.00  147.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000 -150.0000 109

  8 omega   41.00  144.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -67.0000   67.8891 103

  9 omega   38.00   91.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   30.0000 53

 10 omega   94.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  125.0000  120.0000 84

 11 omega   31.00  109.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000   60.0000 78

 12 omega   41.00  121.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   60.0000 80

 13 omega   31.00  109.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000 -150.0000 78

 14 omega   41.00  121.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000  -30.0000 80

 15 omega   42.00  143.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000 -150.0000 101

 16 omega   88.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000 -180.0000 90

 17 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  120.0000 93

 18 omega   32.00  167.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -15.0000  150.0000 135

 19 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000 -120.0000 93

 20 omega   41.00  121.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000 -180.0000 80

 21 omega   40.00   92.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -37.0000 -108.6422 52

 22 omega -119.00  -10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -77.0000   30.0000 109

 23 omega -119.00  -10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -77.0000 -150.0000 109

 24 omega -115.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000  120.0000 101

 25 omega -119.00  -10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -77.0000  120.0000 109

 26 omega -119.00  -10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -77.0000  -60.0000 109

 27 omega -122.00   -1.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -19.0000  150.0000 121

 28 omega   86.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000  -30.0000 92

 29 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  120.0000 97

 30 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  -60.0000 97

 31 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000   30.0000 93

 32 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000 -150.0000 97

 33 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000   90.0000 93

 34 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  150.0000 93

 35 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000    0.0000 93

 36 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   60.0000 97

 37 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000 -180.0000 93

 38 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  -30.0000 93

 39 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  -90.0000 93

 40 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   30.0000 97

 41 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  -90.0000 97

 42 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000 -120.0000 97

 43 omega   81.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   90.0000 97

 44 omega   85.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000 -150.0000 93

 45 omega   61.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000   60.0000 117

 46 omega -115.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000 -120.0000 101

 47 omega -117.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -38.0000   30.0000 99

 48 omega -115.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000  150.0000 101

 49 omega -117.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -38.0000  -90.0000 99

 50 omega   57.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3574  178.0000  150.0000 74

 51 omega   57.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3574  178.0000    0.0000 74

 52 omega   81.00  162.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000    0.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0534582000
_diffrn_orient_matrix_UB_12      -0.0630910000
_diffrn_orient_matrix_UB_13      0.0496172000
_diffrn_orient_matrix_UB_21      -0.0945325000
_diffrn_orient_matrix_UB_22      0.0733401000
_diffrn_orient_matrix_UB_23      0.0168848000
_diffrn_orient_matrix_UB_31      -0.0735896000
_diffrn_orient_matrix_UB_32      -0.0612520000
_diffrn_orient_matrix_UB_33      -0.0695733000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84484
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         3.285
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.7289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11376
_reflns_number_total             11809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00322f2.cif
_cod_data_source_block           2c_scl_115
_cod_depositor_comments
'Adding full bibliography for 7041969--7041974.cif.'
_cod_original_cell_volume        2888.25(7)
_cod_database_code               7041972
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C27(H27), C29(H29), C36(H36), C38(H38), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C)
;
_shelx_res_checksum              44605