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_7132989
_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         'C19 H26 Au N5, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C21 H29 Au B2 F8 N6'
_chemical_formula_weight         736.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-16
_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                 103.4730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.40830(10)
_cell_length_b                   19.4220(2)
_cell_length_c                   15.7483(2)
_cell_measurement_reflns_used    35825
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      70.8930
_cell_measurement_theta_min      3.6450
_cell_volume                     2798.46(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 40.53 (release 29-04-2019))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_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_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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   -105.00 -30.00   0.50    3.95    --  -38.50 -30.00 115.00  150
  2  \w    -46.00  28.00   0.50    3.95    --  -38.50  30.00 -83.00  148
  3  \w    -24.00  51.00   0.50    3.95    --   42.60 -30.00 115.00  150
  4  \w     35.00 109.00   0.50    3.95    --   42.60  30.00 -83.00  148
  5  \w     92.00 166.00   0.50   15.81    --  100.00  30.00 -83.00  148
  6  \w     34.00 108.00   0.50   15.81    --  100.00 -30.00 115.00  148
  7  \w   -102.00 -18.00   0.50    3.95    --  -38.50 -65.00 -60.00  168
  8  \w    -47.00  27.00   0.50    3.95    --  -38.50  32.00   0.00  148
  9  \w    -56.00  25.00   0.50    3.95    --  -38.50  54.00 150.00  162
 10  \w   -108.00 -28.00   0.50    3.95    --  -38.50 -21.00 -30.00  160
 11  \w   -101.00 -21.00   0.50    3.95    --  -38.50 -54.00 -30.00  160
 12  \w    -52.00  24.00   0.50    3.95    --  -38.50  43.00 120.00  152
 13  \w   -102.00 -16.00   0.50    3.95    --  -38.50 -70.00  34.13  172
 14  \w   -112.00 -15.00   0.50    3.95    --  -38.50 -11.00   0.00  194
 15  \w   -103.00 -15.00   0.50    3.95    --  -38.50 -74.00 -92.57  176
 16  \w    -64.00  26.00   0.50    3.95    --  -38.50  77.00  30.00  180
 17  \w      8.00  79.00   0.50    3.95    --   42.60-104.00 120.00  142
 18  \w     35.00  98.00   0.50    3.95    --   42.60-138.00 -60.00  126
 19  \w      8.00  79.00   0.50    3.95    --   42.60-104.00  30.00  142
 20  \w     35.00  98.00   0.50    3.95    --   42.60-138.00-150.00  126
 21  \w     34.00 108.00   0.50    3.95    --   42.60  32.00  90.00  148
 22  \w     20.00 107.00   0.50    3.95    --   42.60  74.00-152.82  174
 23  \w     35.00  98.00   0.50    3.95    --   42.60-138.00   0.00  126
 24  \w     35.00  98.00   0.50    3.95    --   42.60-138.00 -90.00  126
 25  \w     35.00 109.00   0.50   15.81    --  100.00-117.00 -90.00  148
 26  \w     86.00 171.00   0.50   15.81    --  100.00  17.00-180.00  170
 27  \w    105.00 170.00   0.50   15.81    --  100.00  96.00 -60.00  130
 28  \w     87.00 163.00   0.50   15.81    --  100.00  42.00  60.00  152
 29  \w     37.00 113.00   0.50   15.81    --  100.00 -42.00  30.00  152
 30  \w     70.00 175.00   0.50   15.81    --  100.00   8.00  30.00  210
 31  \w     36.00 122.00   0.50   15.81    --  100.00 -68.00 -30.00  172
 32  \w     30.00 106.00   0.50   15.81    --  100.00 -96.00-150.00  152
 33  \w    102.00 165.00   0.50   15.81    --  100.00 117.00-180.00  126
 34  \w     34.00 128.00   0.50   15.81    --  100.00 -87.00   0.00  188
 35  \w     30.00 106.00   0.50   15.81    --  100.00 -96.00-180.00  152
 36  \w     35.00 109.00   0.50   15.81    --  100.00-117.00   0.00  148
 37  \w    105.00 170.00   0.50   15.81    --  100.00  96.00-180.00  130
 38  \w     37.00 119.00   0.50   15.81    --  100.00 -59.00-150.00  164
 39  \w     30.00 106.00   0.50   15.81    --  100.00 -96.00   0.00  152
 40  \w     34.00 108.00   0.50   15.81    --  100.00-111.00-178.65  148
 41  \w     35.00 109.00   0.50   15.81    --  100.00 -33.00-180.00  148
 42  \w     70.00 175.00   0.50   15.81    --  100.00   8.00 -60.00  210
 43  \w     35.00 126.00   0.50   15.81    --  100.00 -81.00 106.65  182
 44  \w     35.00 109.00   0.50   15.81    --  100.00-117.00 -30.00  148
 45  \w     37.00 118.00   0.50   15.81    --  100.00 -52.00  12.99  162
 46  \w     36.00 122.00   0.50   15.81    --  100.00 -68.00  60.00  172
 47  \w     91.00 168.00   0.50   15.81    --  100.00  25.00 120.00  154
 48  \w     38.00 126.00   0.50   15.81    --  100.00-145.00 150.00  176
 49  \w     94.00 165.00   0.50   15.81    --  100.00  33.00 -60.00  142
 50  \w     35.00  64.00   0.50   15.81    --  100.00-117.00-120.00   58
 51  \w     76.00 103.00   0.50   15.81    --  100.00-117.00-120.00   54
 52  \w     35.00 112.00   0.50   15.81    --  100.00 -17.00-120.00  154
 53  \w     70.00 114.00   0.50   15.81    --  100.00 -59.00 120.00   88
 54  \w     77.00 116.00   0.50   15.81    --  100.00 -50.00-150.00   78
 55  \w     30.00 111.00   0.50   15.81    --  100.00 -17.00   0.00  162
 56  \w     81.00 125.00   0.50   15.81    --  100.00-145.00-150.00   88
 57  \w     48.00  80.00   0.50   15.81    --  100.00 -96.00  60.00   64
 58  \w     40.00  69.00   0.50   15.81    --  100.00 -57.00-113.96   58
 59  \w    117.00 142.00   0.50   15.81    --  100.00   8.00 120.00   50
 60  \w     85.00 112.00   0.50   15.81    --  100.00 -42.00 -90.00   54
 61  \w    117.00 143.00   0.50   15.81    --  100.00 117.00-120.00   52
 62  \w     70.00  95.00   0.50   15.81    --  100.00   8.00 120.00   50
 63  \w     92.00 119.00   0.50   15.81    --  100.00 -59.00 -90.00   54
 64  \w     45.00  71.00   0.50   15.81    --  100.00 -59.00 -90.00   52
 65  \w     94.00 163.00   0.50   15.81    --  100.00  42.00-180.00  138
 66  \w    123.00 169.00   0.50   15.81    --  100.00  96.00 150.00   92
 67  \w     38.00  69.00   0.50   15.81    --  100.00 -42.00 -90.00   62
 68  \w    113.00 139.00   0.50   15.81    --  100.00 117.00 120.00   52
 69  \w     82.00 108.00   0.50   15.81    --  100.00-111.00 -65.07   52
 70  \w     43.00  99.00   0.50   15.81    --  100.00-117.00 -60.00  112
 71  \w     36.00  78.00   0.50   15.81    --  100.00-117.00 120.00   84
 72  \w     84.00 109.00   0.50   15.81    --  100.00-117.00 120.00   50
 73  \w     55.00  80.00   0.50   15.81    --  100.00 -42.00 150.00   50
 74  \w     70.00  97.00   0.50   15.81    --  100.00-107.00 -30.23   54
 75  \w    130.00 156.00   0.50   15.81    --  100.00  77.00 -90.00   52
 76  \w     78.00 110.00   0.50   15.81    --  100.00 -57.00-113.96   64
 77  \w     38.00  74.00   0.50   15.81    --  100.00-145.00 -90.00   72
 78  \w    100.00 126.00   0.50   15.81    --  100.00-145.00 -90.00   52
 79  \w     50.00  76.00   0.50   15.81    --  100.00 -87.00-150.00   52
 80  \w     30.00 100.00   0.50   15.81    --  100.00 -96.00 150.00  140
 81  \w     98.00 126.00   0.50   15.81    --  100.00-145.00  90.00   56
 82  \w     39.00  65.00   0.50   15.81    --  100.00-145.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0222012000
_diffrn_orient_matrix_UB_12      -0.0294723000
_diffrn_orient_matrix_UB_13      -0.0929873000
_diffrn_orient_matrix_UB_21      0.1666626000
_diffrn_orient_matrix_UB_22      -0.0078308000
_diffrn_orient_matrix_UB_23      0.0131836000
_diffrn_orient_matrix_UB_31      -0.0088293000
_diffrn_orient_matrix_UB_32      -0.0732022000
_diffrn_orient_matrix_UB_33      0.0361078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55968
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.356
_diffrn_reflns_theta_min         3.675
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Flack x determined using 3307 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         9233
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0730P)^2^+0.6736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.650
_reflns_Friedel_fraction_full    0.708
_reflns_Friedel_fraction_max     0.690
_reflns_number_gt                8851
_reflns_number_total             9233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00818a2.cif
_cod_data_source_block           ldb_au(meim)2(mecn)2-3bf4+2mes
_cod_depositor_comments
'Adding full bibliography for 7132988--7132989.cif.'
_cod_database_code               7132989
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Au1 N4 C19 H27 B F12'
_chemical_oxdiff_usercomment
'Clear plate crystals grown from MeCN/CHCl3/Pentane - assumed Au1 but magic button suggests [Au(MeIm)2(Mes)(MeCN)]2BF4'
_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:
 C5(H5), C15(H15), C16(H16), C12(H12), C33(H33), C34(H34), C11(H11), C14(H14),
 C29(H29), C24(H24), C30(H30), C4(H4), C31(H31), C10(H10), C35(H35), C23(H23)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C27(H27A,H27B,
 H27C), C19(H19A,H19B,H19C), C36(H36A,H36B,H36C), C7(H7A,H7B,H7C), C9(H9A,H9B,
 H9C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C42(H42A,
 H42B,H42C), C28(H28A,H28B,H28C), C40(H40A,H40B,H40C)
;
_shelx_res_checksum              48760
_shelx_hkl_checksum              36468
_olex2_exptl_crystal_mounting_method
'Mounted on a nylon loop, coated in protective oil'
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 5.568
_oxdiff_exptl_absorpt_empirical_full_min 0.324