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_7720339
_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         'C87 H80 Au2 Br2 N4 O2'
_chemical_formula_sum            'C87 H80 Au2 Br2 N4 O2'
_chemical_formula_weight         1767.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 91.0170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0962(2)
_cell_length_b                   21.1239(3)
_cell_length_c                   34.7463(5)
_cell_measurement_reflns_used    32495
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.0340
_cell_measurement_theta_min      2.4320
_cell_volume                     7409.2(2)
_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)'
_computing_structure_solution    'SHELXS 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(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 0.979
_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     34.00  73.00   0.50    0.70    --   75.49-125.00-120.00   78
  2  \w     39.00  64.00   0.50    0.70    --   75.49-125.00 -90.00   50
  3  \w     45.00  72.00   0.50    0.70    --   76.74-125.00 -30.00   54
  4  \w     74.00 100.00   0.50    0.70    --   76.74-125.00 -30.00   52
  5  \w     65.00 102.00   0.50    0.70    --   76.74-125.00  30.00   74
  6  \w     26.00  53.00   0.50    0.70    --   61.88 -95.00 -60.00   54
  7  \w     24.00  70.00   0.50    0.70    --   61.88 -95.00   0.00   92
  8  \w     32.00  57.00   0.50    0.70    --   61.88 -95.00-120.00   50
  9  \w     54.00  80.00   0.50    0.70    --   75.49 -95.00  30.00   52
 10  \w     51.00  76.00   0.50    0.70    --   76.74 -95.00 -60.00   50
 11  \w     48.00  81.00   0.50    0.70    --   75.49 -95.00  60.00   66
 12  \w     39.00  64.00   0.50    0.70    --   76.74 -95.00  90.00   50
 13  \w     40.00  81.00   0.50    0.70    --   75.49 -95.00 150.00   82
 14  \w     24.00  70.00   0.50    0.70    --   61.88 -95.00 150.00   92
 15  \w     24.00  68.00   0.50    0.70    --   61.88 -95.00 120.00   88
 16  \w     25.00  65.00   0.50    0.70    --   61.88 -95.00  60.00   80
 17  \w     49.00  74.00   0.50    0.70    --   76.74 -95.00 -30.00   50
 18  \w     39.00  78.00   0.50    0.70    --   76.74 -95.00 -90.00   78
 19  \w     41.00  73.00   0.50    0.70    --   76.74   0.00-180.00   64
 20  \w     53.00 106.00   0.50    0.70    --   75.49  15.00-150.00  106
 21  \w     88.00 121.00   0.50    0.70    --   76.74  15.00 -30.00   66
 22  \w     49.00  84.00   0.50    0.70    --   76.74  15.00 -30.00   70
 23  \w     52.00  96.00   0.50    0.70    --   61.88   0.00  30.00   88
 24  \w     49.00 127.00   0.50    0.70    --   80.75  18.00  32.77  156
 25  \w     74.00 116.00   0.50    0.70    --   75.49  15.00  90.00   84
 26  \w     55.00 108.00   0.50    0.70    --   76.74  15.00 150.00  106
 27  \w   -115.00 -90.00   0.50    0.70    --  -79.25 -54.00  69.25   50
 28  \w   -118.00 -93.00   0.50    0.70    --  -79.25 -48.00   8.61   50
 29  \w    -87.00 -32.00   0.50    0.70    --  -62.89 -15.00-180.00  110
 30  \w    -65.00 -39.00   0.50    0.70    --  -76.48 125.00-150.00   52
 31  \w    -88.00 -44.00   0.50    0.70    --  -62.89 125.00 -90.00   88
 32  \w    -66.00 -39.00   0.50    0.70    --  -74.79 125.00 -60.00   54
 33  \w    -64.00 -35.00   0.50    0.70    --  -76.48 125.00 -30.00   58
 34  \w    -75.00 -49.00   0.50    0.70    --  -79.25  77.00 119.89   52
 35  \w   -103.00 -70.00   0.50    0.70    --  -76.48 125.00 150.00   66
;
_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      0.0921498000
_diffrn_orient_matrix_UB_12      -0.0178227000
_diffrn_orient_matrix_UB_13      -0.0331809000
_diffrn_orient_matrix_UB_21      -0.1084213000
_diffrn_orient_matrix_UB_22      -0.0433198000
_diffrn_orient_matrix_UB_23      -0.0171295000
_diffrn_orient_matrix_UB_31      -0.0552126000
_diffrn_orient_matrix_UB_32      0.0559067000
_diffrn_orient_matrix_UB_33      -0.0239010000
_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  0.0564
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            76946
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         2.448
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.993
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.755
_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_colour_primary    yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.594
_refine_diff_density_min         -2.427
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         14856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+35.5680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12380
_reflns_number_total             14856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00096g2.cif
_cod_data_source_block           4e
_cod_depositor_comments
'Adding full bibliography for 7720336--7720340.cif.'
_cod_database_code               7720339
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C42 H36 N16 O16 Au1'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. 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
2.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C59(H59), C73(H73)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C49(H49A,H49B)
2.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), C44(H44),
 C55(H55), C57(H57), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67),
  C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C76(H76), C77(H77),
 C78(H78), C79(H79), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85)
2.d Idealised Me refined with riding coordinates:
 C46(H46A,H46B,H46C)
2.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C72(H72A,H72B,H72C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C)
;
_shelx_res_checksum              34665
_shelx_hkl_checksum              96883
_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 1.434
_oxdiff_exptl_absorpt_empirical_full_min 0.820