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_7719514
_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 H27 Au Cl N S'
_chemical_formula_sum            'C20 H27 Au Cl N S'
_chemical_formula_weight         545.90
_chemical_name_common            2d
_chemical_name_systematic        2d
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-20
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-08-11 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8365(3)
_cell_length_b                   18.2355(6)
_cell_length_c                   12.3269(3)
_cell_measurement_reflns_used    7142
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.524
_cell_measurement_theta_min      2.572
_cell_volume                     1975.10(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_data_collection       'APEX5 (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7254
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.583
_diffrn_reflns_theta_min         2.002
_diffrn_source                   'ImS Diamond'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    7.691
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.305060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1564 before and 0.0825 after correction.
 The Ratio of minimum to maximum transmission is 0.31.
 
For component 2:
 wR2(int) was 0.2024 before and 0.1132 after correction.
 The Ratio of minimum to maximum transmission is 0.31.

Final HKLF 4 output contains 172742 reflections, Rint = 0.0939
 (87094 with I > 3sig(I), Rint = 0.0809)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, n-C5H12'
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         7254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0357P)^2^+8.8811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6746
_reflns_number_total             7254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02258d2.cif
_cod_data_source_block           2d
_cod_depositor_comments
'Adding full bibliography for 7719511--7719521.cif.'
_cod_database_code               7719514
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.596
_shelx_estimated_absorpt_t_min   0.304
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9429(6)
 0.0571(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C18(H18), C15(H15)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C7(H7A,H7B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C11(H11)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C16(H16A,H16B,
 H16C)
;
_shelx_res_checksum              22646
_shelx_hkl_checksum              88493
_olex2_submission_special_instructions 'No special instructions were received'