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_1568847
_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         'C27 H31 Au N2, C6 F5 I'
_chemical_formula_sum            'C33 H31 Au F5 I N2'
_chemical_formula_weight         874.490
_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                 106.860(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3269(2)
_cell_length_b                   10.2984(1)
_cell_length_c                   17.2337(1)
_cell_measurement_reflns_used    33607
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.9460
_cell_measurement_theta_min      2.4970
_cell_volume                     3112.84(5)
_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 (Sheldrick, 2015)'
_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 0.9996
_diffrn_measured_fraction_theta_max 0.9820
_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     30.00  77.00   0.50    0.06    --   49.03  77.00  30.00   94
  2  \w     87.00 112.00   0.50    0.06    --   49.03  77.00  30.00   50
  3  \w     89.00 120.00   0.50    0.06    --   49.03  57.00  90.00   62
  4  \w     46.00  71.00   0.50    0.06    --   49.03  57.00  90.00   50
  5  \w     31.00  65.00   0.50    0.06    --   49.03  77.00 120.00   68
  6  \w     31.00  63.00   0.50    0.06    --   49.03  77.00  90.00   64
  7  \w     82.00 107.00   0.50    0.06    --   49.03  29.00 -18.00   50
  8  \w     31.00  99.00   0.50    0.26    --  102.75 -99.00-180.00  136
  9  \w     31.00  69.00   0.50    0.26    --  102.75 -57.00-120.00   76
 10  \w     32.00  69.00   0.50    0.26    --  102.75 -57.00 -90.00   74
 11  \w     32.00  69.00   0.50    0.26    --  102.75 -57.00-150.00   74
 12  \w     31.00  68.00   0.50    0.26    --  102.75 -57.00 -60.00   74
 13  \w     -9.00  17.00   0.50    0.06    --   49.03 -29.00-179.00   52
 14  \w     58.00 102.00   0.50    0.26    --  102.75-125.00  30.00   88
 15  \w     49.00 105.00   0.50    0.26    --  102.75 -99.00  30.00  112
 16  \w    -21.00  18.00   0.50    0.06    --   49.03 -19.00  30.00   78
 17  \w     35.00  61.00   0.50    0.26    --  102.75 -57.00  60.00   52
 18  \w     95.00 137.00   0.50    0.26    --  102.75  29.00 -18.00   84
 19  \w     83.00 170.00   0.50    0.26    --  102.75  77.00   0.00  174
 20  \w     83.00 111.00   0.50    0.26    --  102.75  77.00  30.00   56
 21  \w     82.00 112.00   0.50    0.26    --  102.75  77.00  90.00   60
 22  \w     95.00 154.00   0.50    0.26    --  102.75  37.00 150.00  118
 23  \w    -17.00  12.00   0.50    0.06    --  -49.03  29.00 -18.00   58
 24  \w    -37.00   9.00   0.50    0.06    --  -49.03  37.00  60.00   92
 25  \w    -62.00 -30.00   0.50    0.26    -- -102.00  57.00 120.00   64
 26  \w    -63.00 -31.00   0.50    0.26    -- -102.00  57.00  60.00   64
 27  \w    -65.00 -30.00   0.50    0.26    -- -102.00  57.00-120.00   70
 28  \w    -63.00 -30.00   0.50    0.26    -- -102.00  57.00-180.00   66
 29  \w   -120.00 -42.00   0.50    0.06    --  -49.03 -29.00-179.00  156
 30  \w   -115.00 -41.00   0.50    0.06    --  -49.03 -37.00 120.00  148
 31  \w    -65.00 -30.00   0.50    0.26    -- -102.00 125.00  30.00   70
 32  \w   -110.00 -84.00   0.50    0.26    -- -102.00 125.00  30.00   52
 33  \w   -134.00-103.00   0.50    0.26    -- -102.00 -29.00-179.00   62
 34  \w   -169.00-139.00   0.50    0.26    -- -102.00 -77.00  60.00   60
 35  \w   -118.00 -80.00   0.50    0.26    -- -102.00 -79.00 143.38   76
 36  \w   -107.00 -81.00   0.50    0.26    -- -102.00 -77.00 150.00   52
 37  \w   -107.00 -81.00   0.50    0.26    -- -102.00 -78.00 133.16   52
 38  \w   -107.00 -81.00   0.50    0.26    -- -102.00 -77.00 120.00   52
 39  \w   -106.00 -80.00   0.50    0.26    -- -102.00 -79.00  95.80   52
 40  \w   -108.00 -81.00   0.50    0.26    -- -102.00 -77.00  60.00   54
 41  \w   -109.00 -82.00   0.50    0.26    -- -102.00 -77.00  73.80   54
 42  \w   -110.00 -83.00   0.50    0.26    -- -102.00 -75.00  76.80   54
 43  \w   -166.00 -81.00   0.50    0.26    -- -102.00 -77.00  44.99  170
 44  \w   -158.00-133.00   0.50    0.26    -- -102.00 -77.00 120.00   50
 45  \w   -163.00-137.00   0.50    0.26    -- -102.00 -79.00 143.38   52
 46  \w   -173.00-147.00   0.50    0.26    -- -102.00 -74.00 158.33   52
 47  \w   -171.00 -82.00   0.50    0.26    -- -102.00 -75.00 122.88  178
 48  \w   -109.00 -84.00   0.50    0.26    -- -102.00 -70.00 128.00   50
 49  \w   -108.00 -83.00   0.50    0.26    -- -102.00 -74.00 158.33   50
 50  \w   -109.00 -84.00   0.50    0.26    -- -102.00 -71.00  98.00   50
 51  \w   -108.00 -83.00   0.50    0.26    -- -102.00 -72.00  43.04   50
 52  \w   -110.00 -85.00   0.50    0.26    -- -102.00 -69.00  42.94   50
 53  \w   -108.00 -83.00   0.50    0.26    -- -102.00 -72.00  80.86   50
 54  \w   -113.00 -86.00   0.50    0.26    -- -102.00 -67.00  55.84   54
 55  \w   -110.00 -85.00   0.50    0.26    -- -102.00 -67.00 139.78   50
 56  \w   -111.00 -86.00   0.50    0.26    -- -102.00 -65.00 143.48   50
 57  \w   -121.00 -87.00   0.50    0.26    -- -102.00 -63.00  98.77   68
 58  \w   -147.00 -87.00   0.50    0.26    -- -102.00 -63.00  93.23  120
 59  \w   -163.00 -85.00   0.50    0.26    -- -102.00 -68.00  85.26  156
 60  \w   -110.00 -85.00   0.50    0.26    -- -102.00 -68.00  96.55   50
 61  \w   -115.00 -90.00   0.50    0.26    -- -102.00 -57.00  60.00   50
 62  \w   -114.00 -89.00   0.50    0.26    -- -102.00 -60.00  51.89   50
 63  \w   -158.00-133.00   0.50    0.26    -- -102.00 -54.00  20.70   50
 64  \w   -170.00 -98.00   0.50    0.26    -- -102.00 -48.00 146.14  144
 65  \w   -116.00 -91.00   0.50    0.26    -- -102.00 -52.00 135.40   50
 66  \w   -105.00 -80.00   0.50    0.26    -- -102.00 -81.00 151.28   50
 67  \w   -120.00 -76.00   0.50    0.06    --  -49.03-125.00   0.00   88
;
_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      -0.0664660000
_diffrn_orient_matrix_UB_12      -0.0090047000
_diffrn_orient_matrix_UB_13      -0.0786479000
_diffrn_orient_matrix_UB_21      0.0545195000
_diffrn_orient_matrix_UB_22      -0.0563641000
_diffrn_orient_matrix_UB_23      -0.0446485000
_diffrn_orient_matrix_UB_31      -0.0177388000
_diffrn_orient_matrix_UB_32      -0.1383850000
_diffrn_orient_matrix_UB_33      0.0233710000
_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  0.0679
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9820
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56432
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9820
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.32
_diffrn_reflns_theta_min         2.52
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09123
_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    1.866
_exptl_crystal_description       plate
_exptl_crystal_F_000             1670.901
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.4906
_refine_diff_density_min         -0.7616
_refine_diff_density_rms         0.1502
_refine_ls_d_res_high            0.7934
_refine_ls_d_res_low             17.5391
_refine_ls_goodness_of_fit_ref   1.0305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.0243
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+4.5645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5911
_reflns_number_total             6401
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc00373f3.cif
_cod_data_source_block           1Ph-IPFB_123K
_cod_depositor_comments
'Adding full bibliography for 1568831--1568854.cif.'
_cod_database_code               1568847
_chemical_oxdiff_formula         'Au I F N C H'
_olex2_refinement_description
;
;
_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 6.777
_oxdiff_exptl_absorpt_empirical_full_min 0.545