Exploring Au(i) involving halogen bonding with N-heterocyclic carbene Au(i) aryl complexes in crystalline media
Mikherdov, Alexander S.; Jin, Mingoo; Ito, Hajime; Chemical Science 14 (2023) 4485–4494; doi:10.1039/D3SC00373F

data_1568836
_publ_section_title
;
 Exploring Au(i) involving halogen bonding with N-heterocyclic carbene
 Au(i) aryl complexes in crystalline media
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4485
_journal_page_last               4494
_journal_paper_doi               10.1039/D3SC00373F
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C30 H37 Au N2'
_chemical_formula_sum            'C30 H37 Au N2'
_chemical_formula_weight         622.608
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-24
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.919(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7863(1)
_cell_length_b                   15.7956(1)
_cell_length_c                   14.4268(1)
_cell_measurement_reflns_used    25225
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.2100
_cell_measurement_theta_min      3.7380
_cell_volume                     2675.97(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9813
_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     41.00 121.00   0.50    0.05    --   49.16  77.00 -30.00  160
  2  \w     90.00 166.00   0.50    0.19    --  102.75  57.00-120.00  152
  3  \w     96.00 174.00   0.50    0.19    --  102.75  57.00 -30.00  156
  4  \w     91.00 174.00   0.50    0.19    --  102.75  57.00  60.00  166
  5  \w     91.00 173.00   0.50    0.19    --  102.75  57.00 150.00  164
  6  \w     75.00 121.00   0.50    0.05    --   49.16 136.00 -34.00   92
  7  \w     96.00 124.00   0.50    0.19    --  102.75 136.00 -34.00   56
  8  \w    122.00 147.00   0.50    0.19    --  102.75 132.00 148.00   50
  9  \w     81.00 121.00   0.50    0.05    --   49.16 132.00 148.00   80
 10  \w     34.00  97.00   0.50    0.19    --  102.75 -99.00-120.00  126
 11  \w     33.00  58.00   0.50    0.19    --  102.75-125.00-150.00   50
 12  \w     75.00 103.00   0.50    0.19    --  102.75-136.00 -98.00   56
 13  \w     67.00 109.00   0.50    0.19    --  102.75-125.00-150.00   84
 14  \w     55.00 100.00   0.50    0.05    --   49.16-136.00 -98.00   90
 15  \w     63.00 106.00   0.50    0.19    --  102.75 -99.00 -90.00   86
 16  \w     79.00 106.00   0.50    0.19    --  102.75 -99.00 -60.00   54
 17  \w     50.00  93.00   0.50    0.05    --   49.16-132.00  78.00   86
 18  \w     50.00  75.00   0.50    0.19    --  102.75-132.00  78.00   50
 19  \w     63.00 106.00   0.50    0.19    --  102.75 -99.00  90.00   86
 20  \w     35.00 104.00   0.50    0.19    --  102.75 -99.00  60.00  138
 21  \w     33.00  61.00   0.50    0.19    --  102.75 -57.00 -90.00   56
 22  \w     36.00  61.00   0.50    0.19    --  102.75 -57.00-120.00   50
 23  \w     31.00  69.00   0.50    0.19    --  102.75 -57.00-150.00   76
 24  \w     31.00  68.00   0.50    0.19    --  102.75 -57.00  60.00   74
 25  \w    -21.00  18.00   0.50    0.05    --   49.16 -19.00   0.00   78
 26  \w    -23.00  16.00   0.50    0.05    --   49.16 -19.00  60.00   78
 27  \w    -18.00  18.00   0.50    0.05    --   49.16 -19.00-180.00   72
 28  \w     -9.00  18.00   0.50    0.05    --  -49.16  19.00   0.00   54
 29  \w    -10.00  24.00   0.50    0.05    --  -49.16  19.00 -30.00   68
 30  \w    -10.00  20.00   0.50    0.05    --  -49.16  19.00 -60.00   60
 31  \w    -69.00 -39.00   0.50    0.19    -- -102.00 125.00 -90.00   60
 32  \w   -120.00 -35.00   0.50    0.19    -- -102.00 136.00 -34.00  170
 33  \w   -111.00 -86.00   0.50    0.19    -- -102.00 125.00 -90.00   50
 34  \w    -85.00 -60.00   0.50    0.05    --  -49.16 136.00 -34.00   50
 35  \w   -101.00 -34.00   0.50    0.19    -- -102.00 125.00  90.00  134
 36  \w    -95.00 -70.00   0.50    0.19    -- -102.00 132.00 148.00   50
 37  \w    -82.00 -57.00   0.50    0.05    --  -49.16 132.00 148.00   50
 38  \w    -55.00 -30.00   0.50    0.19    -- -102.00  57.00  90.00   50
 39  \w    -65.00 -40.00   0.50    0.19    -- -102.00  57.00   0.00   50
 40  \w    -65.00 -40.00   0.50    0.19    -- -102.00  57.00 -30.00   50
 41  \w    -58.00 -32.00   0.50    0.19    -- -102.00  57.00-180.00   52
 42  \w   -160.00-135.00   0.50    0.19    -- -102.00-125.00   0.00   50
 43  \w   -134.00-101.00   0.50    0.19    -- -102.00-132.00  78.00   66
 44  \w    -98.00 -72.00   0.50    0.19    -- -102.00-132.00  78.00   52
 45  \w   -105.00 -71.00   0.50    0.05    --  -49.16-132.00  78.00   68
 46  \w   -120.00 -77.00   0.50    0.19    -- -102.00-125.00   0.00   86
 47  \w   -118.00 -93.00   0.50    0.05    --  -49.16-136.00 -98.00   50
 48  \w   -145.00-120.00   0.50    0.19    -- -102.00-136.00 -98.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0920262000
_diffrn_orient_matrix_UB_12      -0.0390546000
_diffrn_orient_matrix_UB_13      -0.0694765000
_diffrn_orient_matrix_UB_21      -0.0388705000
_diffrn_orient_matrix_UB_22      0.0893490000
_diffrn_orient_matrix_UB_23      -0.0315368000
_diffrn_orient_matrix_UB_31      0.0851685000
_diffrn_orient_matrix_UB_32      -0.0013193000
_diffrn_orient_matrix_UB_33      -0.0751979000
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.9998
_diffrn_reflns_Laue_measured_fraction_max 0.9813
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38232
_diffrn_reflns_point_group_measured_fraction_full 0.9998
_diffrn_reflns_point_group_measured_fraction_max 0.9813
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.38
_diffrn_reflns_theta_min         3.76
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             1228.109
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.9055
_refine_diff_density_min         -1.0310
_refine_diff_density_rms         0.1166
_refine_ls_d_res_high            0.7932
_refine_ls_d_res_low             11.7429
_refine_ls_goodness_of_fit_ref   1.0310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0310
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+5.7906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5017
_reflns_number_total             5499
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc00373f3.cif
_cod_data_source_block           1Mes_123K
_cod_depositor_comments
'Adding full bibliography for 1568831--1568854.cif.'
_cod_database_code               1568836
_chemical_oxdiff_formula         'Au N C H'
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C2(H2a,H2b)
1.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C24(H24), C26(H26), C17(H17), C6(H6), C15(H15)
1.c Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C19(H19a,H19b,H19c), C11(H11a,H11b,H11c), C21(H21a,H21b,
 H21c), C28(H28a,H28b,H28c), C12(H12a,H12b,H12c), C29(H29a,H29b,H29c), C10(H10a,
 H10b,H10c), C20(H20a,H20b,H20c)
;
_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 1.653
_oxdiff_exptl_absorpt_empirical_full_min 0.634