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_7718700
_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            'C29.47 H36.73 Au I N3 S0.87'
_chemical_formula_weight         784.60
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-05-14 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   15.6207(5)
_cell_length_c                   21.3516(5)
_cell_measurement_reflns_used    7975
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8025
_cell_measurement_theta_min      2.2475
_cell_volume                     6043.6(3)
_computing_cell_refinement       'SAINT V8.41'
_computing_data_collection
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-4'
_computing_data_reduction        'SAINT V8.41'
_computing_molecular_graphics    'Mercury CSD, C. F. Macrae et al. 2008'
_computing_publication_material
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
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_diffrn_ambient_environment      N~2~
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_diffrn_detector                 CPAD
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_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62792
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
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_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    5.971
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       plate
_exptl_crystal_F_000             3043
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.437
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7501
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+55.7115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5595
_reflns_number_total             7501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03508a2.cif
_cod_data_source_block           pbca
_cod_depositor_comments
'Adding full bibliography for 7718697--7718703.cif.'
_cod_database_code               7718700
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.448
_shelx_estimated_absorpt_t_max   0.534
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              72493
_shelx_hkl_checksum              14138