A straightforward approach to robust thiazolylidene gold complexes: efficient catalysts for propargylamide cycloisomerizations.
Chalkidis, Savvas G.; Tsoureas, Nikolaos; Nolan, Steven P.; Vougioukalakis, Georgios C.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14659–14663; doi:10.1039/d5dt02258d

data_7719520
_publ_section_title
;
 A straightforward approach to robust thiazolylidene gold complexes:
 efficient catalysts for propargylamide cycloisomerizations.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14659
_journal_page_last               14663
_journal_paper_doi               10.1039/d5dt02258d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C20 H24 Au F6 N O S'
_chemical_formula_sum            'C20 H24 Au F6 N O S'
_chemical_formula_weight         637.43
_chemical_name_common            3a
_chemical_name_systematic        3a
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-08-10
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-08-25 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.7790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8297(3)
_cell_length_b                   15.9168(4)
_cell_length_c                   13.5493(3)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.131
_cell_measurement_theta_min      2.385
_cell_volume                     2183.64(10)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_data_collection       'APEX 5 (Bruker AXS Inc, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8-venture with Photon-III'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            83606
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_min         2.384
_exptl_absorpt_coefficient_mu    6.895
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5346
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.5346.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1232
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/n-pentane'
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0185P)^2^+2.4475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5756
_reflns_number_total             6652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02258d2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7719511--7719521.cif.'
_cod_original_cell_volume        2183.63(10)
_cod_database_code               7719520
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.775
_shelx_estimated_absorpt_t_min   0.364
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C12(H12), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C9(H9)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'