An extremely electron poor Au(III) trication bearing acetonitrile ligands.
Barwise, Lachlan; Moon, Lachlan J.; Dhakal, Bibidh; Hogan, Conor F.; White, Keith F.; Dutton, Jason L.; Chemical communications (Cambridge, England) 60 (2024) 5586–5589; doi:10.1039/d4cc00818a

data_7132988
_publ_section_title
;
 An extremely electron poor Au(III) trication bearing acetonitrile
 ligands.
;
_journal_issue                   43
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5586
_journal_page_last               5589
_journal_paper_doi               10.1039/d4cc00818a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C12 H18 Au N6, 3(B F4), 2[C2H3N]'
_chemical_formula_sum            'C16 H24 Au B3 F12 N8'
_chemical_formula_weight         785.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-07 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.885(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3073(3)
_cell_length_b                   15.7110(2)
_cell_length_c                   22.0225(4)
_cell_measurement_reflns_used    27058
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      70.8910
_cell_measurement_theta_min      4.0640
_cell_volume                     5217.63(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      179.99
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -91.00  -9.00   0.50    1.80    --  -38.50 132.00  18.00  164
  2  \w    -94.00 -14.00   0.50    1.80    --  -38.50 138.00-165.00  160
  3  \w     31.00  95.00   0.50    1.80    --   42.60-132.00 -51.00  128
  4  \w     35.00  98.00   0.50    1.80    --   42.60-138.00 132.00  126
  5  \w     37.00 121.00   0.50    7.22    --  100.00-138.00 132.00  168
  6  \w     95.00 163.00   0.50    7.22    --  100.00 132.00  18.00  136
  7  \w     91.00 163.00   0.50    7.22    --  100.00 138.00-165.00  144
  8  \w     37.00 117.00   0.50    7.22    --  100.00-132.00 -51.00  160
  9  \w    -49.00  31.00   0.50    1.80    --  -38.50  21.00 150.00  160
 10  \w   -112.00 -15.00   0.50    1.80    --  -38.50 -11.00  60.00  194
 11  \w   -101.00 -24.00   0.50    1.80    --  -38.50 -46.00  62.04  154
 12  \w   -101.00 -21.00   0.50    1.80    --  -38.50 -54.00-150.00  160
 13  \w    -52.00  24.00   0.50    1.80    --  -38.50  43.00  30.00  152
 14  \w   -103.00 -16.00   0.50    1.80    --  -38.50 -72.00 -98.18  174
 15  \w    -56.00  25.00   0.50    1.80    --  -38.50  54.00-120.00  162
 16  \w     35.00  98.00   0.50    1.80    --   42.60-138.00-180.00  126
 17  \w     29.00 105.00   0.50    1.80    --   42.60  43.00-150.00  152
 18  \w    -23.00  51.00   0.50    1.80    --   42.60 -32.00  60.00  148
 19  \w     35.00  98.00   0.50    1.80    --   42.60-138.00-150.00  126
 20  \w      8.00  79.00   0.50    1.80    --   42.60-104.00 -30.00  142
 21  \w     34.00 108.00   0.50    1.80    --   42.60  32.00-150.00  148
 22  \w     32.00 112.00   0.50    1.80    --   42.60  21.00   0.00  160
 23  \w    -21.00  63.00   0.50    1.80    --   42.60 -65.00 -30.00  168
 24  \w    105.00 170.00   0.50    7.22    --  100.00  96.00   0.00  130
 25  \w     87.00 164.00   0.50    7.22    --  100.00 145.00 150.00  154
 26  \w     30.00 106.00   0.50    7.22    --  100.00 -96.00 -60.00  152
 27  \w     35.00 109.00   0.50    7.22    --  100.00-117.00   0.00  148
 28  \w     37.00 119.00   0.50    7.22    --  100.00 -59.00 150.00  164
 29  \w     84.00 163.00   0.50    7.22    --  100.00  50.00-180.00  158
 30  \w     87.00 164.00   0.50    7.22    --  100.00 145.00   0.00  154
 31  \w     35.00 109.00   0.50    7.22    --  100.00 -33.00 -90.00  148
 32  \w     35.00 109.00   0.50    7.22    --  100.00-117.00 120.00  148
 33  \w     91.00 165.00   0.50    7.22    --  100.00  33.00-120.00  148
 34  \w     36.00 122.00   0.50    7.22    --  100.00 -68.00  90.00  172
 35  \w     87.00 163.00   0.50    7.22    --  100.00  42.00 -60.00  152
 36  \w    102.00 165.00   0.50    7.22    --  100.00 117.00-180.00  126
 37  \w     37.00 113.00   0.50    7.22    --  100.00 -42.00 120.00  152
 38  \w     38.00 126.00   0.50    7.22    --  100.00-145.00 -90.00  176
 39  \w    105.00 170.00   0.50    7.22    --  100.00  96.00 150.00  130
 40  \w    104.00 165.00   0.50    7.22    --  100.00  77.00 120.00  122
 41  \w     35.00 109.00   0.50    7.22    --  100.00-117.00 -60.00  148
 42  \w     30.00 106.00   0.50    7.22    --  100.00 -96.00 120.00  152
 43  \w    104.00 165.00   0.50    7.22    --  100.00  77.00  60.00  122
 44  \w     29.00 114.00   0.50    7.22    --  100.00 -17.00   0.00  170
 45  \w     35.00 109.00   0.50    7.22    --  100.00-117.00-120.00  148
 46  \w     82.00 163.00   0.50    7.22    --  100.00  59.00 150.00  162
 47  \w     30.00 106.00   0.50    7.22    --  100.00 -96.00   0.00  152
 48  \w     37.00 119.00   0.50    7.22    --  100.00 -59.00  60.00  164
 49  \w     30.00 106.00   0.50    7.22    --  100.00 -96.00-150.00  152
 50  \w     35.00 109.00   0.50    7.22    --  100.00 -33.00 -30.00  148
 51  \w     35.00 109.00   0.50    7.22    --  100.00 -33.00  30.00  148
 52  \w     35.00 109.00   0.50    7.22    --  100.00-117.00  30.00  148
 53  \w    105.00 170.00   0.50    7.22    --  100.00  96.00 120.00  130
 54  \w     38.00 126.00   0.50    7.22    --  100.00-145.00-180.00  176
 55  \w     29.00 114.00   0.50    7.22    --  100.00 -17.00-150.00  170
 56  \w    105.00 170.00   0.50    7.22    --  100.00  96.00-120.00  130
 57  \w     37.00 119.00   0.50    7.22    --  100.00 -59.00  30.00  164
 58  \w     32.00 109.00   0.50    7.22    --  100.00 -25.00-150.00  154
 59  \w     30.00 106.00   0.50    7.22    --  100.00 -96.00  30.00  152
 60  \w     37.00 119.00   0.50    7.22    --  100.00 -59.00 -90.00  164
 61  \w     36.00 122.00   0.50    7.22    --  100.00 -68.00 150.00  172
 62  \w     36.00 126.00   0.50    7.22    --  100.00 -77.00-150.00  180
 63  \w     56.00 148.00   0.50    7.22    --  100.00-175.00 167.76  184
 64  \w    106.00 153.00   0.50    7.22    --  100.00  77.00 -90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51777
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.412
_diffrn_reflns_theta_min         4.063
_exptl_absorpt_coefficient_mu    11.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3024
_exptl_crystal_recrystallization_method
'Grown in 1:1 CD3CN/CDCl3, in vapour diffusion with pentane as antisolvent'
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.052
_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     332
_refine_ls_number_reflns         5065
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0358P)^2^+8.0444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4808
_reflns_number_total             5065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00818a2.cif
_cod_data_source_block           ldb_au(meim)2f2+2tmsntf
_cod_depositor_comments
'Adding full bibliography for 7132988--7132989.cif.'
_cod_database_code               7132988
_shelx_shelxl_version_number     2018/3
_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 distances
 N6-C7 \\sim N6-C7A
 with sigma of 0.02
 N2-C5 \\sim N2-C5A
 with sigma of 0.02
 C7-C5 \\sim C7A-C5A
 with sigma of 0.02
 N6-C5 \\sim N6-C5A
 with sigma of 0.04
 N2-C7 \\sim N2-C7A
 with sigma of 0.04
3. Others
 Sof(C7A)=Sof(H7A)=Sof(C5A)=Sof(H5A)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C5)=Sof(H5)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C6(H6), C3(H3), C7(H7), C5(H5), C7A(H7A), C5A(H5A)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C4(H4A,H4B,H4C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 340 electrons were 
found in a volume of 820\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
2[C2H3N] per Asymmetric Unit 
which account for 352 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              40283
_shelx_hkl_checksum              98957
_shelx_fab_checksum              19692
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;