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_1568843
_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     direct
_audit_creation_date             2022-11-28
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2022-11-28 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.246(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.47467(18)
_cell_length_b                   10.43735(9)
_cell_length_c                   17.53427(17)
_cell_measurement_reflns_used    15714
_cell_measurement_temperature    293
_cell_measurement_theta_max      76.3590
_cell_measurement_theta_min      2.4900
_cell_volume                     3229.06(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      293
_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 0.9673
_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     34.00  69.00   0.50    0.50    --  102.75 -57.00  90.00   70
  2  \w     98.00 170.00   0.50    0.50    --  102.75  37.00  60.00  144
  3  \w     96.00 174.00   0.50    0.50    --  102.75  28.00 -21.00  156
  4  \w     64.00  93.00   0.50    0.13    --   49.03  28.00 -21.00   58
  5  \w     31.00  56.00   0.50    0.50    --  102.75 -57.00  60.00   50
  6  \w     -6.00  20.00   0.50    0.13    --   49.03 -28.00 177.00   52
  7  \w     31.00  69.00   0.50    0.50    --  102.75 -57.00 -30.00   76
  8  \w     31.00  68.00   0.50    0.50    --  102.75 -57.00-120.00   74
  9  \w     31.00  69.00   0.50    0.50    --  102.75 -57.00-180.00   76
 10  \w     32.00  58.00   0.50    0.50    --  102.75 -57.00-150.00   52
 11  \w     34.00  95.00   0.50    0.50    --  102.75 -99.00  30.00  122
 12  \w    -13.00  22.00   0.50    0.13    --  -49.03  19.00-180.00   70
 13  \w    -25.00  15.00   0.50    0.13    --  -49.03  28.00 -21.00   80
 14  \w    -36.00   8.00   0.50    0.13    --  -49.03  37.00 120.00   88
 15  \w     -3.00  23.00   0.50    0.13    --  -49.03  19.00 120.00   52
 16  \w    -65.00 -36.00   0.50    0.50    -- -102.00  57.00  90.00   58
 17  \w    -61.00 -36.00   0.50    0.50    -- -102.00  57.00  60.00   50
 18  \w    -65.00 -40.00   0.50    0.50    -- -102.00  57.00   0.00   50
 19  \w    -57.00 -30.00   0.50    0.50    -- -102.00  57.00 -30.00   54
 20  \w    -65.00 -40.00   0.50    0.50    -- -102.00  57.00-180.00   50
 21  \w    -62.00 -36.00   0.50    0.50    -- -102.00  57.00-120.00   52
 22  \w    -91.00 -32.00   0.50    0.50    -- -102.00 125.00  60.00  118
 23  \w   -121.00 -42.00   0.50    0.13    --  -49.03 -28.00 177.00  158
 24  \w   -138.00-113.00   0.50    0.50    -- -102.00 -28.00 177.00   50
 25  \w   -174.00-132.00   0.50    0.50    -- -102.00-125.00 -30.00   84
 26  \w   -110.00 -84.00   0.50    0.50    -- -102.00-125.00 -30.00   52
 27  \w   -113.00 -86.00   0.50    0.13    --  -49.03-125.00 -60.00   54
;
_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      -0.0671215000
_diffrn_orient_matrix_UB_12      -0.0112468000
_diffrn_orient_matrix_UB_13      -0.0767283000
_diffrn_orient_matrix_UB_21      0.0536620000
_diffrn_orient_matrix_UB_22      -0.0534669000
_diffrn_orient_matrix_UB_23      -0.0448237000
_diffrn_orient_matrix_UB_31      -0.0154063000
_diffrn_orient_matrix_UB_32      -0.1371197000
_diffrn_orient_matrix_UB_33      0.0237923000
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9673
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24293
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9673
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.32
_diffrn_reflns_theta_min         2.50
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16482
_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    1.799
_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         1.5020
_refine_diff_density_min         -0.8483
_refine_diff_density_rms         0.1116
_refine_ls_d_res_high            0.7934
_refine_ls_d_res_low             17.6441
_refine_ls_goodness_of_fit_ref   0.9977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9977
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1045
_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                5480
_reflns_number_total             6545
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc00373f3.cif
_cod_data_source_block           1Ph-IPFB_293K
_cod_depositor_comments
'Adding full bibliography for 1568831--1568854.cif.'
_cod_database_code               1568843
_chemical_oxdiff_formula         'Au1 I1 F5 N2 C33 H31'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab), C3A(H3Aa,H3Ab)
1.b Aromatic/amide H refined with riding coordinates:
 C23A(H23A), C8A(H8A), C15A(H15A), C27A(H27A), C6A(H6A), C17A(H17A),
 C25A(H25A), C26A(H26A), C24A(H24A)
1.c Idealised Me refined as rotating group:
 C11A(H11a,H11b,H11c), C10A(H10a,H10b,H10c), C12A(H12a,H12b,H12c), C19A(H19a,
 H19b,H19c), C20A(H20a,H20b,H20c), C21A(H21a,H21b,H21c)
;
_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 3.646
_oxdiff_exptl_absorpt_empirical_full_min 0.454