Au-involving chalcogen bond in 4-(2-chalcophenyl)-1,2,3-triazolylidene Au(i) complexes: synthesis, characterization, and photophysical properties
Zhang, Jingli; Xu, Xingyu; Yan, Xiaoyu; Dalton Transactions 54 (2025) 9576–9583; doi:10.1039/D4DT03508A

data_7718703
_publ_section_title
;
 Au-involving chalcogen bond in 4-(2-chalcophenyl)-1,2,3-triazolylidene
 Au(i) complexes: synthesis, characterization, and photophysical
 properties
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              9576
_journal_page_last               9583
_journal_paper_doi               10.1039/D4DT03508A
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C63 H80 Au Cl7 N6 S2'
_chemical_formula_weight         1430.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date
;
'Thu Apr 14 09:46:10 2022'
;
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-03-04 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.678(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8322(3)
_cell_length_b                   23.6472(6)
_cell_length_c                   21.1792(5)
_cell_measurement_reflns_used    6595
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      26.3710
_cell_measurement_theta_min      3.8660
_cell_volume                     6924.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;  CrysAlisPro, Agilent
Technologies,  Version
1.171.37.35 (release
13-08-2014 CrysAlis171 .NET)
(compiled Aug 13
2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      116(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
  1 omega   -6.00   24.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000   30.0000 30

  2 omega  -43.00   32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000  -60.0000 75

  3 omega  -50.00   10.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000   60.0000 60

  4 omega  -51.00  -22.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000   30.0000 29

  5 omega   60.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852 -178.0000  120.0000 29

  6 omega   59.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852 -178.0000  -30.0000 29

  7 omega    0.00   60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   77.0000  150.0000 60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0081411000
_diffrn_orient_matrix_UB_12      0.0069030000
_diffrn_orient_matrix_UB_13      0.0323284000
_diffrn_orient_matrix_UB_21      -0.0500561000
_diffrn_orient_matrix_UB_22      -0.0033213000
_diffrn_orient_matrix_UB_23      0.0053272000
_diffrn_orient_matrix_UB_31      0.0076684000
_diffrn_orient_matrix_UB_32      -0.0289913000
_diffrn_orient_matrix_UB_33      0.0070857000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42785
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.070
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       blockd
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.491
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         13345
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+13.1476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9779
_reflns_number_total             13345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03508a2.cif
_cod_data_source_block           exp_7971
_cod_depositor_comments
'Adding full bibliography for 7718697--7718703.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718703
_cell_oxdiff_angle_alpha         90.003(3)
_cell_oxdiff_angle_beta          91.695(3)
_cell_oxdiff_angle_gamma         90.005(2)
_cell_oxdiff_length_a            13.8352(4)
_cell_oxdiff_length_b            23.6541(7)
_cell_oxdiff_length_c            21.1687(7)
_cell_oxdiff_measurement_reflns_used 6595
_cell_oxdiff_volume              6924.6(4)
_shelx_shelxl_version_number     2019/2
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_symmetry_space_group_name_h-m_alt 'P 1 21/c 1'
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.807
_shelx_res_checksum              70042
_shelx_hkl_checksum              89675