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_7720337
_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         'C45 H40 Au Br N2'
_chemical_formula_sum            'C45 H40 Au Br N2'
_chemical_formula_weight         885.703
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_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                 94.184(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5128(1)
_cell_length_b                   19.5815(1)
_cell_length_c                   17.9622(1)
_cell_measurement_reflns_used    33189
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1340
_cell_measurement_theta_min      2.5300
_cell_volume                     3687.78(5)
_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  'olex2.refine 1.3 (Bourhis et al., 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 1.0000
_diffrn_measured_fraction_theta_max 0.9876
_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     42.00  67.00   0.50    0.05    --   30.00  63.00  56.02   50
  2  \w     47.00  72.00   0.50    0.05    --   34.00  59.00  24.39   50
  3  \w    -71.00 -46.00   0.50    0.05    --  -34.00 -66.00  57.43   50
  4  \w     54.00  80.00   0.50    0.05    --   42.00  64.00 -44.50   52
  5  \w     54.00  79.00   0.50    0.05    --   42.00  63.00-166.51   50
  6  \w     63.00  88.00   0.50    0.05    --   50.00  59.00 -20.73   50
  7  \w    -92.00 -67.00   0.50    0.05    --  -54.00 -62.00-104.46   50
  8  \w     74.00  99.00   0.50    0.05    --   62.00  63.00  68.08   50
  9  \w   -106.00 -81.00   0.50    0.05    --  -66.00 -56.00-148.40   50
 10  \w   -105.00 -80.00   0.50    0.05    --  -66.00 -57.00-163.13   50
 11  \w   -109.00 -84.00   0.50    0.05    --  -70.00 -52.00 132.05   50
 12  \w    -54.00 -28.00   0.50    0.05    --  -70.00  50.00 133.05   52
 13  \w   -110.00 -85.00   0.50    0.05    --  -70.00 -54.00  14.23   50
 14  \w   -113.00 -88.00   0.50    0.05    --  -70.00 -41.00 110.52   50
 15  \w   -113.00 -88.00   0.50    0.05    --  -70.00 -41.00  27.51   50
 16  \w    -90.00 -38.00   0.50    0.05    --  -70.31 125.00   0.00  104
 17  \w   -112.00 -87.00   0.50    0.05    --  -74.00 -62.00  12.45   50
 18  \w    -84.00 -59.00   0.50    0.05    --  -75.50 101.00  15.89   50
 19  \w   -115.00 -90.00   0.50    0.05    --  -75.50 -57.00  42.43   50
 20  \w     67.00  93.00   0.50    0.05    --   77.85-125.00  30.00   52
 21  \w     68.00  99.00   0.50    0.05    --   77.85-125.00 150.00   62
 22  \w     62.00 101.00   0.50    0.05    --   77.85-125.00  90.00   78
 23  \w     75.00 101.00   0.50    0.05    --   77.85-125.00 120.00   52
 24  \w     48.00 106.00   0.50    0.05    --   77.85   0.00 150.00  116
 25  \w     40.00  72.00   0.50    0.05    --   77.85-125.00 120.00   64
 26  \w     67.00  93.00   0.50    0.05    --   77.85-125.00   0.00   52
 27  \w     41.00  66.00   0.50    0.05    --   77.85-125.00   0.00   50
 28  \w     45.00 109.00   0.50    0.05    --   77.85   0.00  90.00  128
 29  \w     69.00  95.00   0.50    0.05    --   77.85-125.00-180.00   52
 30  \w     95.00 120.00   0.50    0.05    --   79.00  38.00-179.60   50
 31  \w     77.00 114.00   0.50    0.05    --   79.00  21.00 -65.57   74
 32  \w     96.00 121.00   0.50    0.05    --   79.00  40.00-166.19   50
 33  \w     90.00 116.00   0.50    0.05    --   79.00  30.00  95.50   52
 34  \w     96.00 121.00   0.50    0.05    --   79.00  16.00 178.85   50
 35  \w     52.00  88.00   0.50    0.05    --   79.00  16.00 178.85   72
 36  \w     85.00 117.00   0.50    0.05    --   79.00  27.00  18.05   64
 37  \w     96.00 122.00   0.50    0.05    --   79.00  40.00-123.51   52
 38  \w     95.00 121.00   0.50    0.05    --   79.00  38.00 -31.33   52
 39  \w     94.00 119.00   0.50    0.05    --   79.00  37.00 144.60   50
 40  \w     96.00 121.00   0.50    0.05    --   79.00  40.00 -70.47   50
 41  \w     82.00 123.00   0.50    0.05    --   79.00  26.00  54.78   82
 42  \w     94.00 120.00   0.50    0.05    --   79.00  37.00  64.28   52
 43  \w     96.00 121.00   0.50    0.05    --   79.00  40.00-139.45   50
 44  \w     57.00  95.00   0.50    0.05    --   79.00-120.00  55.19   76
;
_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      -0.1086715000
_diffrn_orient_matrix_UB_12      -0.0522216000
_diffrn_orient_matrix_UB_13      0.0045829000
_diffrn_orient_matrix_UB_21      0.0922926000
_diffrn_orient_matrix_UB_22      -0.0492045000
_diffrn_orient_matrix_UB_23      0.0436889000
_diffrn_orient_matrix_UB_31      -0.0354092000
_diffrn_orient_matrix_UB_32      0.0322768000
_diffrn_orient_matrix_UB_33      0.0739422000
_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  0.0425
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9876
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40683
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9876
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.09
_diffrn_reflns_theta_min         3.34
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.014
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.327
_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    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             1738.276
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.0941
_refine_diff_density_min         -1.4420
_refine_diff_density_rms         0.1419
_refine_ls_d_res_high            0.7942
_refine_ls_d_res_low             13.2175
_refine_ls_goodness_of_fit_ref   1.0324
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    73
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0324
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+17.3823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7537
_reflns_number_total             7617
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6dt00096g2.cif
_cod_data_source_block           4g
_cod_depositor_comments
'Adding full bibliography for 7720336--7720340.cif.'
_cod_database_code               7720337
_chemical_oxdiff_formula         'C30 H30 N4 Br2 Au2'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39a,H39b)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C32(H32), C8(H8), C30(H30), C41(H41), C26(H26), C34(H34), C35(H35),
 C33(H33), C12(H12), C27(H27), C42(H42), C45(H45), C22(H22), C29(H29), C36(H36),
  C14(H14), C13(H13), C16(H16), C18(H18), C28(H28), C21(H21), C44(H44),
 C15(H15), C43(H43), C20(H20), C19(H19)
2.d Idealised Me refined as rotating group:
 C37(H37a,H37b,H37c), C23(H23a,H23b,H23c), C38(H38a,H38b,H38c)
;
_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 2.093
_oxdiff_exptl_absorpt_empirical_full_min 0.570