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_7041969
_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         '2(C42 H48 Au N4), 2(F6 P1)'
_chemical_formula_sum            'C84 H96 Au2 F12 N8 P2'
_chemical_formula_weight         1901.56
_chemical_melting_point          547
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-10-12
_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            8
_cell_length_a                   16.44713(19)
_cell_length_b                   64.8158(7)
_cell_length_c                   16.02847(18)
_cell_measurement_reflns_used    38984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.4820
_cell_measurement_theta_min      3.3660
_cell_volume                     17086.9(3)
_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
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -50.00   32.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824   38.0000  -90.0000 164

  2 omega  -50.00   32.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824   38.0000   90.0000 164

  3 omega -117.00  -18.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -38.0000  -60.0000 198

  4 omega   38.00   91.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  120.0000 106

  5 omega   94.00  178.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  125.0000 -180.0000 168

  6 omega   41.00   98.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000 -120.0000 114

  7 omega   41.00  121.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000 -150.0000 160

  8 omega   41.00   98.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000    0.0000 114

  9 omega   38.00   91.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000 -180.0000 106

 10 omega  100.00  178.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000  160.0000 156

 11 omega   41.00   98.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000   60.0000 114

 12 omega -115.00  -14.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -57.0000 -120.0000 202

 13 omega -117.00  -18.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -38.0000  120.0000 198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -80
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            90998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.124
_diffrn_reflns_theta_min         2.840
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27598
_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    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             7616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.471
_refine_diff_density_min         -3.104
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         16810
_refine_ls_number_restraints     1131
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+234.1588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.1951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15287
_reflns_number_total             16810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00322f2.cif
_cod_data_source_block           2a_16_71nes-aupf6
_cod_depositor_comments
'Adding full bibliography for 7041969--7041974.cif.'
_cod_database_code               7041969
_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. Restrained planarity
 C34, C35, C36, C37, C38, C39, C40, C41, C42
 with sigma of 0.01
 C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim
C42 \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim
C40A \\sim C41A \\sim C42A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim P1A \\sim F1A
\\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
P2 \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
P3 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C34, C35, C36, C37, C38, C39, C40, C41, C42, C34A, C35A, C36A, C37A, C38A,
 C39A, C40A, C41A, C42A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 P1, F1, F2, F3, F4, F5, F6, P1A, F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 P2, F7, F8, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 P3, F13, F14, F15, F16, F17, F18
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Same fragment restrains
{C34, C35, C36, C37, C38, C39, C40, C41, C42} sigma for 1-2: 0.02, 1-3: 0.04
as
{C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A}
{P1, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.02, 1-3: 0.04
as
{P1A, F1A, F2A, F3A, F4A, F5A, F6A}
{P1, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.02, 1-3: 0.04
as
{P2, F7, F8, F9, F10, F11, F12}
{P1, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.02, 1-3: 0.04
as
{P3, F13, F14, F15, F16, F17, F18}
6. Others
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(C34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=
 Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(2)
 Sof(C34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(2)
 Fixed Sof: P2(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) P3(0.5)
 F13(0.5) F14(0.5) F15(0.5) F16(0.5) F17(0.5) F18(0.5)
7.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), C36A(H36A), C38A(H38A), C65(H65),
 C66(H66), C69(H69), C71(H71), C78(H78), C80(H80), C44(H44), C45(H45), C48(H48),
  C50(H50), C57(H57), C59(H59)
7.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), C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F), C42A(H42D,
 H42E,H42F), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C)
;
_shelx_res_checksum              68846