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_7041971
_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         'C12 H20 Au N4, B F4'
_chemical_formula_sum            'C12 H20 Au B F4 N4'
_chemical_formula_weight         504.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_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            8
_cell_length_a                   10.9646(3)
_cell_length_b                   15.1475(4)
_cell_length_c                   20.6185(5)
_cell_measurement_reflns_used    4920
_cell_measurement_temperature    293
_cell_measurement_theta_max      76.8440
_cell_measurement_theta_min      3.9890
_cell_volume                     3424.45(15)
_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      293.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10494
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.975
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.630
_exptl_absorpt_correction_T_max  0.13
_exptl_absorpt_correction_T_min  0.02
_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 light colourless'
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.522
_refine_diff_density_min         -3.584
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     1119
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0776
_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^)+(0.1426P)^2^+6.7201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2959
_reflns_number_total             3508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00322f2.cif
_cod_data_source_block           2h_16scl30
_cod_depositor_comments
'Adding full bibliography for 7041969--7041974.cif.'
_cod_original_cell_volume        3424.45(17)
_cod_database_code               7041971
_shelx_estimated_absorpt_t_max   0.231
_shelx_estimated_absorpt_t_min   0.099
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Au1 \\sim C1 \\sim N1 \\sim N2 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim C7 \\sim N3 \\sim C8 \\sim C9 \\sim N4 \\sim C10 \\sim C11 \\sim C12
\\sim Au1A \\sim C1A \\sim N1A \\sim N2A \\sim C2A \\sim C3A \\sim C4A \\sim
C5A \\sim C6A \\sim C7A \\sim N3A \\sim C8A \\sim C9A \\sim N4A \\sim C10A
\\sim C11A \\sim C12A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
B1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim B1A \\sim F1A \\sim F2A \\sim F3A
\\sim F4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Au1, C1, N1, N2, C2, C3, C4, C5, C6, C7, N3, C8, C9, N4, C10, C11, C12, Au1A,
 C1A, N1A, N2A, C2A, C3A, C4A, C5A, C6A, C7A, N3A, C8A, C9A, N4A, C10A, C11A,
 C12A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 B1, F1, F2, F3, F4, B1A, F1A, F2A, F3A, F4A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Same fragment restrains
{Au1A, C1A, N1A, N2A, C2A, C3A, C4A, C5A, C6A, C7A, N3A, C8A, C9A, N4A, C10A,
C11A, C12A} sigma for 1-2: 0.02, 1-3: 0.04
as
{Au1, C1, N1, N2, C2, C3, C4, C5, C6, C7, N3, C8, C9, N4, C10, C11, C12}
{B1A, F1A, F2A, F3A, F4A} sigma for 1-2: 0.02, 1-3: 0.04
{B1A, F2A, F3A, F4A, F1A} sigma for 1-2: 0.02, 1-3: 0.04
{B1A, F3A, F4A, F1A, F2A} sigma for 1-2: 0.02, 1-3: 0.04
{B1A, F4A, F1A, F2A, F3A} sigma for 1-2: 0.02, 1-3: 0.04
as
{B1, F1, F2, F3, F4}
5. Others
 Sof(Au1A)=Sof(C1A)=Sof(N1A)=Sof(N2A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(N3A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(N4A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(Au1)=Sof(C1)=Sof(N1)=Sof(N2)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(H6C)=Sof(C7)=Sof(N3)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(N4)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(B1A)=Sof(F4A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(B1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B), C4A(H4AA,H4AB), C10A(H10C,H10D)
6.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C5A(H5AA,H5AB,H5AC), C11A(H11D,H11E,H11F)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C2A(H2A), C3A(H3A), C8A(H8A), C9A(H9A)
6.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C6A(H6AA,H6AB,H6AC), C12A(H12D,H12E,H12F)
;
_shelx_shelxl_version_number     2014/7