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_1568837
_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         'C32 H30 Au F4 I2 N3'
_chemical_formula_sum            'C32 H30 Au F4 I2 N3'
_chemical_formula_weight         983.384
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     direct
_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                 104.2251(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.69467(19)
_cell_length_b                   12.23706(11)
_cell_length_c                   16.78001(16)
_cell_measurement_reflns_used    24476
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.5960
_cell_measurement_theta_min      2.7440
_cell_volume                     3322.94(6)
_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    'SHELXS  (Sheldrick, 2008)'
_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 0.9993
_diffrn_measured_fraction_theta_max 0.9835
_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    -22.00   4.00   0.50    0.07    --  -49.03  49.00 146.00   52
  2  \w   -101.00 -75.00   0.50    0.07    --  -49.03 -49.00  -0.00   52
  3  \w    -21.00  57.00   0.50    0.07    --   49.03 -49.00  -0.00  156
  4  \w     39.00 120.00   0.50    0.07    --   49.03  49.00 146.00  162
  5  \w   -133.00 -92.00   0.50    0.22    -- -102.00 -49.00  -0.00   82
  6  \w     93.00 146.00   0.50    0.22    --  102.75  49.00 146.00  106
  7  \w     31.00  57.00   0.50    0.22    --  102.75 -49.00  -0.00   52
  8  \w    -14.00  21.00   0.50    0.07    --  -49.03  19.00-120.00   70
  9  \w    -13.00  24.00   0.50    0.07    --  -49.03  19.00 -60.00   74
 10  \w    -14.00  23.00   0.50    0.07    --  -49.03  19.00 150.00   74
 11  \w   -116.00 -29.00   0.50    0.07    --  -49.03 -77.00 -60.00  174
 12  \w    -94.00 -23.00   0.50    0.07    --  -49.03 125.00-120.00  142
 13  \w     32.00 105.00   0.50    0.07    --   49.03  77.00 -90.00  146
 14  \w    -23.00  14.00   0.50    0.07    --   49.03 -19.00   0.00   74
 15  \w   -122.00 -89.00   0.50    0.22    -- -102.00 -57.00-120.00   66
 16  \w    -63.00 -30.00   0.50    0.22    -- -102.00  57.00 150.00   66
 17  \w   -122.00 -89.00   0.50    0.22    -- -102.00 -57.00-130.77   66
 18  \w   -164.00-138.00   0.50    0.22    -- -102.00 -70.00 -89.42   52
 19  \w   -173.00 -91.00   0.50    0.22    -- -102.00 -53.00-104.59  164
 20  \w    -65.00 -30.00   0.50    0.22    -- -102.00  57.00-120.00   70
 21  \w    -65.00 -32.00   0.50    0.22    -- -102.00  57.00-180.00   66
 22  \w    -65.00 -31.00   0.50    0.22    -- -102.00  57.00  30.00   68
 23  \w   -130.00-104.00   0.50    0.22    -- -102.00 -57.00 -30.00   52
 24  \w   -113.00 -88.00   0.50    0.22    -- -102.00 -62.00-116.32   50
 25  \w   -166.00-133.00   0.50    0.22    -- -102.00 -57.00 -30.00   66
 26  \w   -112.00 -87.00   0.50    0.22    -- -102.00 -63.00-100.48   50
 27  \w   -110.00 -85.00   0.50    0.22    -- -102.00 -70.00-109.70   50
 28  \w    -62.00 -35.00   0.50    0.22    -- -102.00  57.00-150.00   54
 29  \w    -65.00 -40.00   0.50    0.22    -- -102.00  57.00 -60.00   50
 30  \w    -63.00 -38.00   0.50    0.22    -- -102.00  57.00 -30.00   50
 31  \w   -160.00 -90.00   0.50    0.22    -- -102.00 -57.00-150.00  140
 32  \w   -109.00 -84.00   0.50    0.22    -- -102.00 -70.00 -89.42   50
 33  \w   -115.00 -89.00   0.50    0.22    -- -102.00 -57.00  90.00   52
 34  \w   -172.00-135.00   0.50    0.22    -- -102.00 -19.00-150.00   74
 35  \w   -106.00 -81.00   0.50    0.22    -- -102.00 -77.00 -90.00   50
 36  \w   -167.00 -82.00   0.50    0.22    -- -102.00 -76.00 -75.67  170
 37  \w   -107.00 -82.00   0.50    0.22    -- -102.00 -77.00-120.00   50
 38  \w    -63.00 -37.00   0.50    0.22    -- -102.00  57.00 -90.00   52
 39  \w   -174.00-130.00   0.50    0.22    -- -102.00 -57.00  90.00   88
 40  \w   -163.00 -89.00   0.50    0.22    -- -102.00 -57.00 -73.56  148
 41  \w   -106.00 -80.00   0.50    0.22    -- -102.00 -79.00 -63.70   52
 42  \w   -107.00 -82.00   0.50    0.22    -- -102.00 -74.00 -73.97   50
 43  \w   -106.00 -81.00   0.50    0.22    -- -102.00 -77.00 -60.00   50
 44  \w   -112.00 -82.00   0.50    0.22    -- -102.00 -78.00 -41.50   60
 45  \w    -65.00 -30.00   0.50    0.22    -- -102.00  57.00 120.00   70
 46  \w   -120.00 -89.00   0.50    0.22    -- -102.00 -57.00 -60.00   62
 47  \w     95.00 163.00   0.50    0.22    --  102.75  19.00  90.00  136
 48  \w     33.00  69.00   0.50    0.22    --  102.75 -57.00-120.00   72
 49  \w     36.00 119.00   0.50    0.22    --  102.75 -77.00  30.00  166
 50  \w     32.00  68.00   0.50    0.22    --  102.75 -57.00-150.00   72
 51  \w     83.00 109.00   0.50    0.22    --  102.75  77.00-120.00   52
 52  \w     32.00  68.00   0.50    0.22    --  102.75 -57.00 -30.00   72
 53  \w     94.00 163.00   0.50    0.22    --  102.75 125.00 120.00  138
 54  \w     32.00  73.00   0.50    0.22    --  102.75-125.00 -30.00   82
 55  \w     32.00  58.00   0.50    0.22    --  102.75 -57.00 150.00   52
;
_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      -0.0473163000
_diffrn_orient_matrix_UB_12      0.0224813000
_diffrn_orient_matrix_UB_13      -0.0895166000
_diffrn_orient_matrix_UB_21      0.0714741000
_diffrn_orient_matrix_UB_22      0.0730408000
_diffrn_orient_matrix_UB_23      -0.0116231000
_diffrn_orient_matrix_UB_31      0.0415398000
_diffrn_orient_matrix_UB_32      -0.1000107000
_diffrn_orient_matrix_UB_33      -0.0285767000
_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  0.0798
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9835
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27298
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9835
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.15
_diffrn_reflns_theta_min         4.53
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    23.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11547
_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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       prism
_exptl_crystal_F_000             1847.703
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.6830
_refine_diff_density_min         -1.4424
_refine_diff_density_rms         0.2014
_refine_ls_d_res_high            0.7940
_refine_ls_d_res_low             9.7606
_refine_ls_goodness_of_fit_ref   1.0498
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3404
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.0264
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+37.4978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3336
_reflns_number_total             3404
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc00373f3.cif
_cod_data_source_block           1Py-14-FIB_123K
_cod_depositor_comments
'Adding full bibliography for 1568831--1568854.cif.'
_cod_database_code               1568837
_chemical_oxdiff_formula         'Au I F N C H'
_olex2_refinement_description
;
1. Others
 Fixed Sof: Au1A(0.5) C12A(0.5) C4(0.5) N2A(0.5)
 Fixed U12: Au1A(0) C12A(0) C4(0) N2A(0)
 Fixed U23: Au1A(0) C12A(0) C4(0) N2A(0)
 Fixed X: Au1A(0) C12A(0) C4(0) N2A(0)
 Fixed Z: Au1A(0.25) C12A(0.25) C4(0.25) N2A(0.25)
;
_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 6.308
_oxdiff_exptl_absorpt_empirical_full_min 0.477