IPr*BndiNHC – Sterically-Adaptable Benzyl-Linked Dinuclear N-Heterocyclic Carbenes
Halikowska-Tarasek, Katarzyna; Dziuk, Błażej; Szostak, Roman; Szostak, Michal; Bisz, Elwira; Dalton Transactions  (2026) –; doi:10.1039/D6DT00096G

data_7720336
_publ_section_title
;
 IPr*<sup>BndiNHC</sup> - sterically adaptable benzyl-linked dinuclear
 N-heterocyclic carbenes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6282
_journal_page_last               6293
_journal_paper_doi               10.1039/d6dt00096g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C84 H74 Au2 Br2 N4, 8(C H2 Cl2)'
_chemical_formula_sum            'C84 H74 Au2 Br2 N4'
_chemical_formula_weight         1693.22
_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_date             2026-02-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2026-02-11 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                110.3600(9)
_cell_angle_beta                 100.7232(10)
_cell_angle_gamma                102.8750(11)
_cell_formula_units_Z            2
_cell_length_a                   11.07145(16)
_cell_length_b                   20.3030(2)
_cell_length_c                   23.5096(2)
_cell_measurement_reflns_used    53465
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.0200
_cell_measurement_theta_min      2.1460
_cell_volume                     4624.63(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_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     67.00 126.00   0.50    0.15    --   80.75  22.00 149.09  118
  2  \w     66.00  99.00   0.50    0.15    --   80.75  22.00  95.29   66
  3  \w     62.00 104.00   0.50    0.15    --   80.75  21.00  60.25   84
  4  \w     83.00 115.00   0.50    0.15    --   80.75  20.00 117.84   64
  5  \w     62.00 126.00   0.50    0.15    --   80.75  21.00  22.36  128
  6  \w     75.00 105.00   0.50    0.15    --   61.86  15.00  30.00   60
  7  \w     97.00 122.00   0.50    0.15    --   80.75  22.00 -35.57   50
  8  \w     71.00 101.00   0.50    0.15    --   80.75  22.00-174.48   60
  9  \w     83.00 109.00   0.50    0.15    --   80.75  21.00-154.31   52
 10  \w     60.00  96.00   0.50    0.15    --   80.75  20.00-102.49   72
 11  \w     50.00  90.00   0.50    0.15    --   80.75  15.00 -20.19   80
 12  \w     42.00  71.00   0.50    0.15    --   61.86  15.00 120.00   58
 13  \w     75.00 102.00   0.50    0.15    --   61.86  15.00 120.00   54
 14  \w     45.00 115.00   0.50    0.15    --   80.75   3.00 114.80  140
 15  \w     52.00  85.00   0.50    0.15    --   61.86   0.00  90.00   66
 16  \w     26.00  54.00   0.50    0.15    --   61.86   0.00  60.00   56
 17  \w     41.00  66.00   0.50    0.15    --   75.43   0.00 -30.00   50
 18  \w     83.00 111.00   0.50    0.15    --   75.43   0.00 -30.00   56
 19  \w     84.00 116.00   0.50    0.15    --   80.75  12.00 -56.05   64
 20  \w     46.00  79.00   0.50    0.15    --   80.75   6.00-168.98   66
 21  \w     43.00 114.00   0.50    0.15    --   80.75  -1.00-130.14  142
 22  \w     40.00  66.00   0.50    0.15    --   80.75 -61.00   4.22   52
 23  \w     85.00 110.00   0.50    0.15    --   80.75-128.00 -81.10   50
 24  \w     42.00  72.00   0.50    0.15    --   80.75-128.00 -81.10   60
 25  \w     55.00 108.00   0.50    0.15    --   80.75-125.00   3.72  106
 26  \w     58.00 111.00   0.50    0.15    --   80.75-129.00  37.78  106
 27  \w     40.00  66.00   0.50    0.15    --   80.75 -59.00 174.78   52
 28  \w     48.00  76.00   0.50    0.15    --   80.75-116.00  45.68   56
 29  \w     78.00 110.00   0.50    0.15    --   80.75-133.00  54.55   64
 30  \w     51.00  96.00   0.50    0.15    --   80.75-115.00 140.94   90
 31  \w     59.00 101.00   0.50    0.15    --   80.75-114.00  79.64   84
 32  \w     49.00 102.00   0.50    0.15    --   80.75-118.00 -51.11  106
 33  \w     39.00 103.00   0.50    0.15    --   80.75-122.00-105.04  128
 34  \w     56.00  84.00   0.50    0.15    --   80.75-120.00-157.43   56
 35  \w     45.00  70.00   0.50    0.15    --   80.75-110.00-177.34   50
 36  \w     70.00  95.00   0.50    0.15    --   80.75-111.00-144.65   50
 37  \w     60.00  86.00   0.50    0.15    --   80.75-102.00-105.24   52
 38  \w     33.00  69.00   0.50    0.15    --   61.86 -95.00 -90.00   72
 39  \w     39.00  68.00   0.50    0.15    --   61.86 -95.00   0.00   58
 40  \w     68.00  93.00   0.50    0.15    --   80.75-109.00  44.09   50
 41  \w     49.00  75.00   0.50    0.15    --   80.75-109.00  69.79   52
 42  \w     25.00  58.00   0.50    0.15    --   61.86 -95.00 120.00   66
 43  \w     24.00  53.00   0.50    0.15    --   61.86 -95.00  60.00   58
 44  \w     24.00  68.00   0.50    0.15    --   61.86 -95.00 -30.00   88
 45  \w     55.00  80.00   0.50    0.15    --   75.43 -95.00 -90.00   50
 46  \w     33.00  59.00   0.50    0.15    --   61.86 -95.00-150.00   52
 47  \w     25.00  68.00   0.50    0.15    --   61.86 -95.00-180.00   86
 48  \w   -120.00 -44.00   0.50    0.15    --  -74.78 -15.00 120.00  152
 49  \w   -113.00 -88.00   0.50    0.15    --  -79.25 -66.00 115.06   50
 50  \w   -118.00 -91.00   0.50    0.15    --  -79.25 -62.00  50.50   54
 51  \w   -108.00 -31.00   0.50    0.15    --  -62.83 -15.00-150.00  154
 52  \w    -63.00 -38.00   0.50    0.15    --  -79.25  57.00 -68.32   50
 53  \w    -64.00 -39.00   0.50    0.15    --  -79.25  65.00-110.49   50
 54  \w    -65.00 -40.00   0.50    0.15    --  -79.25  65.00 -26.38   50
 55  \w    -70.00 -40.00   0.50    0.15    --  -79.25  66.00  -0.36   60
 56  \w    -71.00 -46.00   0.50    0.15    --  -79.25  68.00  80.47   50
 57  \w   -116.00 -90.00   0.50    0.15    --  -79.25 139.00 -45.24   52
 58  \w   -115.00 -64.00   0.50    0.15    --  -79.25 138.00-167.43  102
 59  \w   -116.00 -66.00   0.50    0.15    --  -79.25 139.00  60.71  100
 60  \w   -116.00 -90.00   0.50    0.15    --  -79.25 139.00  95.69   52
 61  \w   -114.00 -88.00   0.50    0.15    --  -79.25 136.00 117.59   52
 62  \w   -114.00 -79.00   0.50    0.15    --  -79.25 136.00 139.06   70
 63  \w    -70.00 -42.00   0.50    0.15    --  -79.25 136.00 117.59   56
 64  \w    -88.00 -59.00   0.50    0.15    --  -79.25 130.00  78.73   58
 65  \w   -110.00 -57.00   0.50    0.15    --  -79.25 130.00  18.39  106
 66  \w   -100.00 -33.00   0.50    0.15    --  -74.78 125.00  90.00  134
 67  \w   -101.00 -75.00   0.50    0.15    --  -74.78 125.00-120.00   52
 68  \w   -113.00 -58.00   0.50    0.15    --  -79.25 135.00-123.20  110
 69  \w   -113.00 -87.00   0.50    0.15    --  -79.25 135.00-148.21   52
 70  \w   -103.00 -77.00   0.50    0.15    --  -76.46 125.00-150.00   52
 71  \w    -67.00 -23.00   0.50    0.15    --  -62.83 125.00-180.00   88
 72  \w    -58.00 -33.00   0.50    0.15    --  -74.78 125.00-120.00   50
 73  \w    -99.00 -53.00   0.50    0.15    --  -74.78 125.00 -30.00   92
 74  \w    -67.00 -42.00   0.50    0.15    --  -79.25  98.00 -82.09   50
 75  \w   -101.00 -34.00   0.50    0.15    --  -74.78 125.00  30.00  134
 76  \w   -105.00 -60.00   0.50    0.15    --  -79.25 123.00  38.01   90
 77  \w    -92.00 -67.00   0.50    0.15    --  -79.25 102.00 129.12   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1466777000
_diffrn_orient_matrix_UB_12      -0.0187780000
_diffrn_orient_matrix_UB_13      -0.0285402000
_diffrn_orient_matrix_UB_21      -0.0265914000
_diffrn_orient_matrix_UB_22      -0.0438122000
_diffrn_orient_matrix_UB_23      0.0406919000
_diffrn_orient_matrix_UB_31      0.0006393000
_diffrn_orient_matrix_UB_32      0.0706089000
_diffrn_orient_matrix_UB_33      0.0534626000
_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  0.0535
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            108597
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.490
_diffrn_reflns_theta_min         2.093
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.166
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.091
_refine_diff_density_max         2.877
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         18693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0955P)^2^+33.0725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16649
_reflns_number_total             18693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00096g2.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 7720336--7720340.cif.'
_cod_original_cell_volume        4624.64(10)
_cod_database_code               7720336
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H20 N4 Br2 Au2'
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.74(6)
 0.26(6)
2. 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
3.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C56(H56), C70(H70)
3.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C46(H46A,H46B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C41(H41),
 C42(H42), C43(H43), C44(H44), C52(H52), C54(H54), C58(H58), C59(H59), C60(H60),
  C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
 C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C78(H78), C79(H79), C80(H80),
  C81(H81), C82(H82)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C69(H69A,H69B,
 H69C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              91590
_shelx_hkl_checksum              75228
_shelx_fab_checksum              44774
_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 4.161
_oxdiff_exptl_absorpt_empirical_full_min 0.610