Gold(i) and gold(iii) complexes of triazolyl-functionalised NHCs
Al-Buthabhak, Hawraa S.; Al-Ameed, Karrar; Yu, Yu; Sobolev, Alexandre N.; Moggach, Stephen A.; Al-Salami, Hani; Ferro, Vito; Baker, Murray V.; RSC Advances 15 (2025) 18123–18141; doi:10.1039/D5RA02655E

data_7250491
_publ_section_title
;
 Gold(i) and gold(iii) complexes of triazolyl-functionalised NHCs
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              18123
_journal_page_last               18141
_journal_paper_doi               10.1039/D5RA02655E
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C23 H20 Au Br2 Cl I2 N8'
_chemical_formula_sum            'C23 H20 Au Br2 Cl I2 N8'
_chemical_formula_weight         1054.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-12 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.821(1)
_cell_angle_beta                 102.945(1)
_cell_angle_gamma                99.131(1)
_cell_formula_units_Z            4
_cell_length_a                   11.5821(2)
_cell_length_b                   13.4019(2)
_cell_length_c                   20.1568(3)
_cell_measurement_reflns_used    38994
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      74.725
_cell_measurement_theta_min      2.360
_cell_volume                     2869.30(8)
_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_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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     27.00 122.00   0.50    0.12    --   50.00  77.00  74.57  190
  2  \w     77.00 175.00   0.50    0.30    --  102.41 120.00  -5.00  196
  3  \w    124.00 174.00   0.50    0.30    --  102.41 125.00 -60.00  100
  4  \w     54.00 119.00   0.50    0.12    --   45.95 154.00 152.00  130
  5  \w     54.00 162.00   0.50    0.30    --  102.41 154.00 152.00  216
  6  \w     43.00 139.00   0.50    0.12    --   66.00  77.00  38.62  192
  7  \w     44.00 139.00   0.50    0.12    --   66.00  75.00 138.23  190
  8  \w     48.00 143.00   0.50    0.12    --   70.00  75.00 -34.82  190
  9  \w     37.00 131.00   0.50    0.12    --   58.00  74.00 126.25  188
 10  \w     38.00 135.00   0.50    0.12    --   62.00  80.00 155.21  194
 11  \w     43.00 139.00   0.50    0.12    --   66.00  78.00  58.34  192
 12  \w     31.00 126.00   0.50    0.12    --   54.00  78.00  94.06  190
 13  \w     43.00 139.00   0.50    0.12    --   66.00  77.00  -6.79  192
 14  \w     33.00 121.00   0.50    0.12    --   45.95  19.00-180.00  176
 15  \w     38.00 135.00   0.50    0.12    --   62.00  79.00 -93.16  194
 16  \w     40.00 135.00   0.50    0.12    --   62.00  75.00-126.20  190
 17  \w     42.00 139.00   0.50    0.12    --   66.00  79.00-166.28  194
 18  \w     31.00 126.00   0.50    0.12    --   54.00  77.00 -44.32  190
 19  \w     43.00 139.00   0.50    0.12    --   66.00  77.00-122.96  192
 20  \w     38.00 135.00   0.50    0.12    --   62.00  80.00  14.70  194
 21  \w     43.00 139.00   0.50    0.12    --   66.00  77.00 175.95  192
 22  \w     34.00 131.00   0.50    0.12    --   58.00  79.00 129.76  194
 23  \w     26.00 122.00   0.50    0.12    --   50.00  79.00  31.12  192
 24  \w     30.00 126.00   0.50    0.12    --   54.00  80.00 -93.71  192
 25  \w     26.00 122.00   0.50    0.12    --   50.00  80.00-135.17  192
 26  \w     27.00 122.00   0.50    0.12    --   50.00  78.00-168.44  190
 27  \w     14.00  43.00   0.50    0.12    --   42.00  89.00-133.81   58
 28  \w     11.00  43.00   0.50    0.12    --   38.00  86.00-105.20   64
 29  \w      8.00  41.00   0.50    0.12    --   38.00  92.00 -17.19   66
 30  \w     26.00 122.00   0.50    0.12    --   50.00  79.00 -11.41  192
 31  \w     30.00 126.00   0.50    0.12    --   54.00  79.00 112.53  192
 32  \w     30.00  58.00   0.50    0.30    --  102.41 -61.00 150.00   56
 33  \w     35.00 117.00   0.50    0.30    --  102.41-132.00 171.01  164
 34  \w     57.00  86.00   0.50    0.30    --  102.41-125.00 150.00   58
 35  \w     30.00 131.00   0.50    0.30    --  102.41-154.00 112.00  202
 36  \w     73.00 103.00   0.50    0.30    --  102.41 -77.00  30.00   60
 37  \w     47.00 103.00   0.50    0.30    --  102.41 -94.00 -60.00  112
 38  \w     43.00 103.00   0.50    0.30    --  102.41 -77.00 -90.00  120
 39  \w     45.00  70.00   0.50    0.30    --  102.41 -61.00 -30.00   50
 40  \w     30.00 109.00   0.50    0.30    --  102.41-120.00 -89.00  158
 41  \w     30.00 111.00   0.50    0.30    --  102.41-125.00-180.00  162
 42  \w     31.00 105.00   0.50    0.30    --  102.41-101.00-128.01  148
 43  \w     31.00  65.00   0.50    0.30    --  102.41 -61.00  30.00   68
 44  \w     33.00  70.00   0.50    0.30    --  102.41 -61.00  60.00   74
 45  \w     28.00 111.00   0.50    0.12    --   45.95-154.00 112.00  166
 46  \w     10.00  91.00   0.50    0.12    --   45.95-120.00 -89.00  162
 47  \w    -11.00  42.00   0.50    0.12    --   18.00  91.00  38.90  106
 48  \w     11.00  43.00   0.50    0.12    --   38.00  87.00  89.38   64
 49  \w    -31.00  -5.00   0.50    0.12    --   10.00 114.00 169.07   52
 50  \w    -91.00  -9.00   0.50    0.12    --  -45.95 120.00  -5.00  164
 51  \w    -15.00  27.00   0.50    0.12    --   18.00  98.00 -83.75   84
 52  \w      9.00  43.00   0.50    0.12    --   38.00  90.00-177.50   68
 53  \w    -85.00 -59.00   0.50    0.30    --  -82.00 -78.00 -41.66   52
 54  \w    -90.00 -61.00   0.50    0.30    --  -82.00 -72.00 -62.06   58
 55  \w    -84.00 -58.00   0.50    0.30    --  -82.00 -80.00-110.27   52
 56  \w    -94.00 -62.00   0.50    0.30    --  -82.00 -72.00-142.33   64
 57  \w    -92.00 -65.00   0.50    0.30    --  -86.00 -72.00-131.56   54
 58  \w    -90.00 -64.00   0.50    0.30    --  -86.00 -74.00-147.73   52
 59  \w    -90.00 -64.00   0.50    0.30    --  -86.00 -75.00 -84.60   52
 60  \w    -90.00 -64.00   0.50    0.30    --  -82.00 -65.00 -46.76   52
 61  \w    -90.00 -64.00   0.50    0.30    --  -82.00 -65.00 -38.28   52
 62  \w   -101.00 -65.00   0.50    0.30    --  -82.00 -62.00  45.10   72
 63  \w    -87.00 -61.00   0.50    0.30    --  -82.00 -72.00  94.49   52
 64  \w    -86.00 -58.00   0.50    0.30    --  -82.00 -79.00 146.16   56
 65  \w    -86.00 -59.00   0.50    0.30    --  -82.00 -76.00 179.97   54
 66  \w    -96.00 -64.00   0.50    0.30    --  -86.00 -74.00 118.62   64
 67  \w    -92.00 -65.00   0.50    0.30    --  -86.00 -73.00  90.65   54
 68  \w    -91.00 -65.00   0.50    0.30    --  -86.00 -73.00  98.31   52
 69  \w    -89.00 -63.00   0.50    0.30    --  -86.00 -76.00  52.43   52
 70  \w    -99.00 -65.00   0.50    0.30    --  -86.00 -73.00  34.78   68
 71  \w    -96.00 -69.00   0.50    0.30    --  -90.00 -72.00  24.77   54
 72  \w   -105.00 -75.00   0.50    0.30    --  -90.00 -65.00 108.01   60
 73  \w   -109.00 -76.00   0.50    0.30    --  -94.00 -65.00 131.26   66
 74  \w   -119.00 -53.00   0.50    0.12    --  -45.95-154.00 112.00  132
 75  \w   -105.00 -76.00   0.50    0.30    --  -94.00 -65.00  -8.52   58
 76  \w   -111.00 -76.00   0.50    0.30    --  -94.00 -64.00 -16.17   70
 77  \w   -121.00 -33.00   0.50    0.12    --  -45.95 -19.00-120.00  176
 78  \w    -70.00 -31.00   0.50    0.30    -- -102.41  61.00 -60.00   78
 79  \w    -71.00 -31.00   0.50    0.30    -- -102.41  61.00 -30.00   80
 80  \w    -70.00 -35.00   0.50    0.30    -- -102.41  61.00   0.00   70
 81  \w    -70.00 -30.00   0.50    0.30    -- -102.41  61.00  30.00   80
 82  \w   -111.00 -28.00   0.50    0.12    --  -45.95 154.00 152.00  166
 83  \w    -69.00 -31.00   0.50    0.30    -- -102.41  61.00-150.00   76
 84  \w   -109.00 -30.00   0.50    0.30    -- -102.41 120.00  -5.00  158
 85  \w   -131.00 -30.00   0.50    0.30    -- -102.41 154.00 152.00  202
 86  \w   -139.00 -47.00   0.50    0.12    --  -66.00 -68.00  48.74  184
 87  \w   -119.00 -73.00   0.50    0.30    --  -90.00 -62.00-109.03   92
 88  \w    -95.00 -70.00   0.50    0.30    --  -90.00 -71.00-168.76   50
 89  \w   -109.00 -73.00   0.50    0.30    --  -90.00 -66.00-111.68   72
 90  \w   -116.00 -72.00   0.50    0.30    --  -90.00 -64.00-173.53   88
 91  \w   -139.00 -43.00   0.50    0.12    --  -66.00 -78.00 -60.98  192
 92  \w   -138.00 -70.00   0.50    0.30    --  -90.00 -71.00  78.50  136
 93  \w   -131.00 -76.00   0.50    0.30    --  -94.00 -65.00 -32.80  110
 94  \w   -146.00 -52.00   0.50    0.12    --  -74.00 -75.00 -81.47  188
 95  \w   -146.00 -50.00   0.50    0.12    --  -74.00 -79.00  76.45  192
 96  \w   -146.00 -53.00   0.50    0.12    --  -74.00 -72.00 -21.82  186
 97  \w   -147.00-117.00   0.50    0.30    --  -94.00 -65.00 131.26   60
 98  \w   -151.00 -56.00   0.50    0.30    --  -78.00 -74.00 109.60  190
 99  \w   -151.00 -57.00   0.50    0.30    --  -78.00 -72.00  17.41  188
100  \w   -151.00 -57.00   0.50    0.30    --  -78.00 -72.00  -5.63  188
101  \w   -151.00 -54.00   0.50    0.30    --  -78.00 -79.00  11.93  194
102  \w   -147.00-121.00   0.50    0.30    --  -94.00 -65.00  -8.52   52
103  \w   -154.00 -62.00   0.50    0.30    --  -82.00 -70.00 -18.07  184
104  \w   -151.00 -54.00   0.50    0.30    --  -78.00 -80.00 155.68  194
105  \w   -162.00 -53.00   0.50    0.30    -- -102.41-154.00 112.00  218
106  \w   -158.00-121.00   0.50    0.30    --  -86.00 -75.00 -84.60   74
107  \w   -151.00 -60.00   0.50    0.30    --  -78.00 -65.00-124.45  182
108  \w   -153.00 -74.00   0.50    0.30    --  -94.00 -71.00 -51.77  158
109  \w   -161.00 -73.00   0.50    0.30    --  -90.00 -62.00  56.11  176
110  \w   -161.00 -70.00   0.50    0.30    --  -90.00 -70.00   2.81  182
111  \w   -162.00 -68.00   0.50    0.30    --  -90.00 -74.00 -69.26  188
112  \w   -161.00-134.00   0.50    0.30    --  -90.00 -65.00 108.01   54
113  \w   -161.00 -70.00   0.50    0.30    --  -90.00 -71.00 171.06  182
114  \w   -165.00 -75.00   0.50    0.30    --  -94.00 -68.00  27.95  180
115  \w   -162.00-112.00   0.50    0.30    --  -90.00 -66.00-111.68  100
116  \w   -167.00 -75.00   0.50    0.30    --  -94.00 -68.00-129.32  184
117  \w   -166.00 -72.00   0.50    0.30    --  -94.00 -75.00 -37.95  188
118  \w   -175.00 -77.00   0.50    0.30    -- -102.41-120.00 -89.00  196
119  \w   -168.00 -75.00   0.50    0.30    --  -98.00 -77.00  51.89  186
120  \w   -170.00 -75.00   0.50    0.30    --  -98.00 -76.00 101.84  190
121  \w   -163.00 -79.00   0.50    0.30    -- -102.41 -78.00 166.20  168
122  \w   -171.00 -84.00   0.50    0.30    -- -102.41 -68.00 126.83  174
123  \w   -169.00 -80.00   0.50    0.30    --  -98.00 -65.00-151.97  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
 XtaLAB Synergy, Single source at home/near, HyPix
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72872
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        65.078
_diffrn_reflns_theta_max         65.078
_diffrn_reflns_theta_min         2.360
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    30.893
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    2.441
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.034
_refine_diff_density_max         4.058
_refine_diff_density_min         -3.927
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0700P)^2^+95.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8223
_reflns_number_total             9505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02655e2.cif
_cod_data_source_block           ha2138
_cod_database_code               7250491
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.078
_shelx_estimated_absorpt_t_max   0.420
_shelx_res_checksum              59007