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_1568842
_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, C6 F4 I2'
_chemical_formula_sum            'C36 H37 Au F4 I2 N2'
_chemical_formula_weight         1024.478
_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     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                 106.950(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3119(2)
_cell_length_b                   13.8965(1)
_cell_length_c                   16.6717(2)
_cell_measurement_reflns_used    20062
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.3050
_cell_measurement_theta_min      4.2480
_cell_volume                     3614.95(7)
_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 0.9991
_diffrn_measured_fraction_theta_max 0.9798
_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    118.00 144.00   0.50    0.22    --  102.75  37.00  30.00   52
  2  \w    138.00 174.00   0.50    0.22    --  102.75  37.00 -30.00   72
  3  \w     95.00 135.00   0.50    0.22    --  102.75  37.00 -30.00   80
  4  \w     95.00 171.00   0.50    0.22    --  102.75  37.00   0.00  152
  5  \w    116.00 174.00   0.50    0.22    --  102.75  37.00 -60.00  116
  6  \w    105.00 165.00   0.50    0.22    --  102.75  37.00-120.00  120
  7  \w     96.00 138.00   0.50    0.22    --  102.75  19.00-180.00   84
  8  \w    -61.00  21.00   0.50    0.06    --  -49.03  57.00-150.00  164
  9  \w     -2.00  24.00   0.50    0.06    --  -49.03  19.00 -90.00   52
 10  \w    -14.00  11.00   0.50    0.06    --  -49.03  19.00 120.00   50
 11  \w     31.00  63.00   0.50    0.22    --  102.75 -57.00-180.00   64
 12  \w     43.00  69.00   0.50    0.22    --  102.75 -57.00-150.00   52
 13  \w     32.00  61.00   0.50    0.22    --  102.75 -57.00 -60.00   58
 14  \w     35.00  69.00   0.50    0.22    --  102.75 -57.00 120.00   68
 15  \w     32.00  69.00   0.50    0.22    --  102.75 -57.00 150.00   74
 16  \w    -23.00  12.00   0.50    0.06    --   49.03 -19.00  90.00   70
 17  \w    -17.00  10.00   0.50    0.06    --   49.03 -19.00 -60.00   54
 18  \w    -23.00  17.00   0.50    0.06    --   49.03 -19.00 -90.00   80
 19  \w    -13.00  13.00   0.50    0.06    --   49.03 -19.00-180.00   52
 20  \w    118.00 149.00   0.50    0.22    --  102.75 111.00 -93.00   62
 21  \w     76.00 106.00   0.50    0.22    --  102.75 -99.00  90.00   60
 22  \w     31.00  59.00   0.50    0.22    --  102.75 -99.00  90.00   56
 23  \w     35.00 111.00   0.50    0.22    --  102.75-125.00  90.00  152
 24  \w     68.00 108.00   0.50    0.22    --  102.75-111.00 172.00   80
 25  \w     22.00  68.00   0.50    0.06    --   49.03-111.00 172.00   92
 26  \w     35.00 105.00   0.50    0.22    --  102.75 -99.00 -30.00  140
 27  \w     58.00 106.00   0.50    0.22    --  102.75 -99.00-150.00   96
 28  \w   -141.00 -90.00   0.50    0.22    -- -102.00 -57.00  30.00  102
 29  \w   -120.00 -75.00   0.50    0.06    --  -49.03-125.00-120.00   90
 30  \w   -113.00 -88.00   0.50    0.06    --  -49.03-125.00 -30.00   50
 31  \w   -128.00-100.00   0.50    0.22    -- -102.00-111.00 172.00   56
 32  \w    -64.00 -34.00   0.50    0.22    -- -102.00  57.00 120.00   60
 33  \w    -55.00 -30.00   0.50    0.22    -- -102.00  57.00  60.00   50
 34  \w    -65.00 -40.00   0.50    0.22    -- -102.00  57.00   0.00   50
 35  \w    -65.00 -38.00   0.50    0.22    -- -102.00  57.00 -90.00   54
 36  \w   -107.00 -36.00   0.50    0.22    -- -102.00 111.00 -93.00  142
 37  \w   -105.00 -35.00   0.50    0.22    -- -102.00 125.00-150.00  140
 38  \w    -87.00  -5.00   0.50    0.06    --  -49.03 111.00 -93.00  164
 39  \w    -64.00 -33.00   0.50    0.22    -- -102.00 125.00 -30.00   62
 40  \w   -108.00 -76.00   0.50    0.22    -- -102.00 125.00 -30.00   64
 41  \w    -85.00 -30.00   0.50    0.22    -- -102.00 125.00  60.00  110
;
_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      -0.0473607000
_diffrn_orient_matrix_UB_12      -0.0842807000
_diffrn_orient_matrix_UB_13      -0.0540834000
_diffrn_orient_matrix_UB_21      0.0731306000
_diffrn_orient_matrix_UB_22      -0.0686148000
_diffrn_orient_matrix_UB_23      0.0450395000
_diffrn_orient_matrix_UB_31      -0.0464529000
_diffrn_orient_matrix_UB_32      -0.0221263000
_diffrn_orient_matrix_UB_33      0.0661202000
_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  0.0784
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9798
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22452
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9798
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.46
_diffrn_reflns_theta_min         4.26
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    21.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19591
_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    1.882
_exptl_crystal_description       prism
_exptl_crystal_F_000             1943.879
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.6529
_refine_diff_density_min         -1.2132
_refine_diff_density_rms         0.2098
_refine_ls_d_res_high            0.7929
_refine_ls_d_res_low             10.3775
_refine_ls_goodness_of_fit_ref   1.0411
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0411
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+20.4368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3686
_reflns_number_total             3732
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc00373f3.cif
_cod_data_source_block           1Mes-14-FIB_123K
_cod_depositor_comments
'Adding full bibliography for 1568831--1568854.cif.'
_cod_database_code               1568842
_chemical_oxdiff_formula         'Au I F N C H'
_olex2_refinement_description
;
1. Others
 Fixed Sof: H17a(0.5) H17b(0.5) H17c(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab)
2.b Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C7A(H7A), C5A(H5A)
2.c Idealised Me refined as rotating group:
 C17A(H17a,H17b,H17c), C11A(H11a,H11b,H11c), C16A(H16a,H16b,H16c), C9A(H9Aa,
 H9Ab,H9Ac), C10A(H10a,H10b,H10c)
;
_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 4.731
_oxdiff_exptl_absorpt_empirical_full_min 0.426