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_7041973
_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         'C30 H48 Au N4, B F4'
_chemical_formula_sum            'C30 H48 Au B F4 N4'
_chemical_formula_weight         748.50
_chemical_melting_point          453
_space_group_crystal_system      tetragonal
_space_group_IT_number           95
_space_group_name_Hall           'P 4cw 2c'
_space_group_name_H-M_alt        'P 43 2 2'
_symmetry_space_group_name_Hall  'P 4cw 2c'
_symmetry_space_group_name_H-M   'P 43 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-12-15 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.93691(17)
_cell_length_b                   13.93691(17)
_cell_length_c                   17.2492(4)
_cell_measurement_reflns_used    13413
_cell_measurement_temperature    294
_cell_measurement_theta_max      77.3840
_cell_measurement_theta_min      4.0400
_cell_volume                     3350.44(10)
_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, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      294
_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 0.995
_diffrn_measurement_details
;
  1 omega  -83.00   38.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   19.0000    0.0000 242

  2 omega   57.00  131.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3574  178.0000    0.0000 148

  3 omega   38.00   91.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  150.0000 106

  4 omega   31.00  109.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000    0.0000 156

  5 omega   38.00  147.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000 -180.0000 218

  6 omega   41.00   98.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  150.0000 114

  7 omega   38.00   91.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   90.0000 106

  8 omega   41.00   98.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000 -150.0000 114

  9 omega -122.00   -1.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -19.0000 -150.0000 242

 10 omega -115.00  -14.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000    0.0000 202

 11 omega   38.00   91.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   30.0000 106

 12 omega   86.00  178.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000  120.0000 184

 13 omega   61.00   86.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000  -60.0000 50

 14 omega   88.00  178.00   0.5000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000 -180.0000 180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0017604000
_diffrn_orient_matrix_UB_12      -0.1045301000
_diffrn_orient_matrix_UB_13      -0.0289550000
_diffrn_orient_matrix_UB_21      -0.1098013000
_diffrn_orient_matrix_UB_22      -0.0024292000
_diffrn_orient_matrix_UB_23      0.0100486000
_diffrn_orient_matrix_UB_31      -0.0126325000
_diffrn_orient_matrix_UB_32      0.0357981000
_diffrn_orient_matrix_UB_33      -0.0839059000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21078
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.500
_diffrn_reflns_theta_min         3.171
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14598
_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.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Flack x determined using 1334 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3541
_refine_ls_number_restraints     874
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0884P)^2^+1.3416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                3383
_reflns_number_total             3541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00322f2.cif
_cod_data_source_block           2e_16_75-b
_cod_depositor_comments
'Adding full bibliography for 7041969--7041974.cif.'
_cod_original_cell_volume        3350.44(12)
_cod_database_code               7041973
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C8 \\sim C8-C3
 with sigma of 0.01
 N1-C3 \\sim N1-C3A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C3A \\sim C4A \\sim C5A
\\sim C6A \\sim C7A \\sim C8A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C11A \\sim C12A
\\sim C13A \\sim C14A \\sim C15A \\sim C16A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
B1 \\sim F1 \\sim F2 \\sim F3 \\sim F4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(B1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C3, C4, C5, C6, C7, C8, C3A, C4A, C5A, C6A, C7A, C8A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C11, C12, C13, C14, C15, C16, C11A, C12A, C13A, C14A, C15A, C16A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 B1, F1, F2, F3, F4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Same fragment restrains
{C3, C4, C5, C6, C7, C8} sigma for 1-2: 0.01, 1-3: 0.1
as
{C3A, C4A, C5A, C6A, C7A, C8A}
{C3, C4, C5, C6, C7, C8} sigma for 1-2: 0.01, 1-3: 0.1
as
{C11, C12, C13, C14, C15, C16}
{C3, C4, C5, C6, C7, C8} sigma for 1-2: 0.01, 1-3: 0.01
as
{C11A, C12A, C13A, C14A, C15A, C16A}
{B1, F1, F3, F4, F2} sigma for 1-2: 0.02, 1-3: 0.04
{B1, F2, F3, F1, F4} sigma for 1-2: 0.02, 1-3: 0.04
as
{B1, F1, F2, F3, F4}
6. Others
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=1-FVAR(1)
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=FVAR(1)
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=
 Sof(C16A)=Sof(H16C)=Sof(H16D)=1-FVAR(2)
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=FVAR(2)
 Fixed Sof: B1(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5)
7.a Ternary CH refined with riding coordinates:
 C3(H3), C3A(H3A), C11(H11), C11A(H11A)
7.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C4A(H4AA,
 H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D), C16A(H16C,
 H16D)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10)
;
_shelx_res_checksum              90901