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_7720340
_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 O2, 5(C H2 Cl2)'
_chemical_formula_sum            'C84 H74 Au2 Br2 N4 O2'
_chemical_formula_weight         1725.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.13870(10)
_cell_length_b                   30.3181(2)
_cell_length_c                   30.95670(10)
_cell_measurement_reflns_used    72385
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6550
_cell_measurement_theta_min      2.8280
_cell_volume                     18901.14(17)
_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      100.00(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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  93.00   0.50    0.20    --   54.00  59.00 161.87   52
  2  \w     93.00 118.00   0.50    0.20    --   79.00  52.00 139.09   50
  3  \w     95.00 120.00   0.50    0.20    --   79.00  41.00 -31.11   50
  4  \w     96.00 121.00   0.50    0.20    --   79.00  39.00  36.68   50
  5  \w     96.00 121.00   0.50    0.20    --   79.00  40.00 -64.96   50
  6  \w     95.00 120.00   0.50    0.20    --   79.00  38.00-118.62   50
  7  \w     95.00 121.00   0.50    0.20    --   79.00  46.00-111.86   52
  8  \w     87.00 112.00   0.50    0.20    --   79.00  24.00-129.46   50
  9  \w     70.00  95.00   0.50    0.20    --   58.00  63.00-135.26   50
 10  \w     63.00 109.00   0.50    0.20    --   77.85   0.00-150.00   92
 11  \w     94.00 123.00   0.50    0.20    --   79.00  37.00  29.97   58
 12  \w     97.00 123.00   0.50    0.20    --   79.00  37.00 167.83   52
 13  \w     81.00 119.00   0.50    0.20    --   79.00  25.00 153.33   76
 14  \w     39.00  64.00   0.50    0.20    --   78.00 -57.00 127.77   50
 15  \w     47.00 103.00   0.50    0.20    --   65.97-149.00 -12.00  112
 16  \w     69.00  95.00   0.50    0.20    --   77.85-149.00 -12.00   52
 17  \w     48.00  98.00   0.50    0.20    --   77.85-126.00  90.00  100
 18  \w     33.00  59.00   0.50    0.20    --   65.97-124.00 152.00   52
 19  \w     48.00  74.00   0.50    0.20    --   74.85-124.00 152.00   52
 20  \w     39.00  94.00   0.50    0.20    --   77.85-124.00 152.00  110
 21  \w     48.00 103.00   0.50    0.20    --   77.85-126.00 120.00  110
 22  \w     80.00 114.00   0.50    0.20    --   77.85 149.00  34.00   68
 23  \w    -95.00 -70.00   0.50    0.20    --  -58.00 -61.00-125.06   50
 24  \w   -104.00 -79.00   0.50    0.20    --  -66.00 -61.00-133.95   50
 25  \w   -111.00 -85.00   0.50    0.20    --  -70.00 -52.00-171.01   52
 26  \w   -117.00 -92.00   0.50    0.20    --  -74.00 -42.00-178.65   50
 27  \w    -73.00 -46.00   0.50    0.20    --  -75.50  90.00  45.67   54
 28  \w    -78.00 -53.00   0.50    0.20    --  -75.50 107.00  65.64   50
 29  \w    -94.00 -50.00   0.50    0.20    --  -70.31 149.00  34.00   88
 30  \w    -83.00 -58.00   0.50    0.20    --  -67.03 124.00-129.00   50
 31  \w    -76.00 -46.00   0.50    0.20    --  -75.50  90.00-133.85   60
;
_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      0.0106049000
_diffrn_orient_matrix_UB_12      0.0496221000
_diffrn_orient_matrix_UB_13      -0.0081418000
_diffrn_orient_matrix_UB_21      -0.0674359000
_diffrn_orient_matrix_UB_22      0.0100281000
_diffrn_orient_matrix_UB_23      0.0213621000
_diffrn_orient_matrix_UB_31      0.0345445000
_diffrn_orient_matrix_UB_32      0.0042741000
_diffrn_orient_matrix_UB_33      0.0442055000
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            158351
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         2.855
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.039
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.386
_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            yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             6800
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.221
_refine_diff_density_max         4.257
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         19273
_refine_ls_number_restraints     292
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0606P)^2^+123.7120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17929
_reflns_number_total             19273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00096g2.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 7720336--7720340.cif.'
_cod_database_code               7720340
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C30 H30 N4 Br2 Au2'
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50(4)
 0.50(4)
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. Restrained distances
 C26B-C25
 1.39 with sigma of 0.02
 C26B-C27B
 1.42 with sigma of 0.02
4. Rigid bond restraints
 C25, C30, H30, C29, H29, C28A, H28A, C26A, H26A, C27A, H27A, C26B, C27B, H27B,
  C28B, H28B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C25 \\sim C30 \\sim H30 \\sim C29 \\sim H29 \\sim C28A \\sim H28A \\sim C26A
\\sim H26A \\sim C27A \\sim H27A \\sim C26B \\sim C27B \\sim H27B \\sim C28B
\\sim H28B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
Uanis(C25) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28A)
\\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C26B) \\sim Ueq,
Uanis(C27B) \\sim Ueq, Uanis(C28B) \\sim Ueq, : with sigma of 0.1 and sigma for
terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 C25, C30, H30, C29, H29, C28A, H28A, C26A, H26A, C27A, H27A, C26B, C27B, H27B,
  C28B, H28B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: C28A(0.75) H28A(0.75) C26A(0.75) H26A(0.75) C27A(0.75) H27A(0.75)
 C26B(0.25) H26B(0.25) C27B(0.25) H27B(0.25) C28B(0.25) H28B(0.25)
8.a Ternary CH refined with riding coordinates:
 C10(H10), C58(H58), C24(H24), C72(H72)
8.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C39(H39A,H39B)
8.c Aromatic/amide H refined with riding coordinates:
 C54(H54), C56(H56), C6(H6), C36(H36), C32(H32), C41(H41), C8(H8), C18(H18),
 C19(H19), C60(H60), C33(H33), C78(H78), C44(H44), C16(H16), C12(H12), C64(H64),
  C70(H70), C35(H35), C21(H21), C22(H22), C75(H75), C42(H42), C34(H34),
 C20(H20), C63(H63), C66(H66), C74(H74), C62(H62), C61(H61), C69(H69), C77(H77),
  C15(H15), C68(H68), C67(H67), C13(H13), C43(H43), C30(H30), C76(H76),
 C29(H29), C80(H80), C14(H14), C84(H84), C28A(H28A), C26A(H26A), C81(H81),
 C27A(H27A), C83(H83), C82(H82), C26B(H26B), C27B(H27B), C28B(H28B)
8.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C51(H51A,H51B,H51C), C38(H38A,H38B,H38C), C23(H23A,H23B,
 H23C), C50(H50A,H50B,H50C), C71(H71A,H71B,H71C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              62964
_shelx_hkl_checksum              46846
_shelx_fab_checksum              41819
_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 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.650