Exploring antiviral and antiparasitic activity of gold N-heterocyclic carbenes with thiolate ligands.
Oliveira, Igor S.; Garcia, Marcus S. A.; Cassani, Natasha M.; Oliveira, Ana L. C.; Freitas, Lara C. F.; Bertolini, Vitor K. S.; Castro, Jennyfer; Clauss, Gustavo; Honorato, João; Gadelha, Fernanda R.; Miguel, Danilo C.; Jardim, Ana C. G.; Abbehausen, Camilla; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18963–18973; doi:10.1039/d4dt01879f

data_7716842
_publ_section_title
;
 Exploring antiviral and antiparasitic activity of gold N-heterocyclic
 carbenes with thiolate ligands.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18963
_journal_page_last               18973
_journal_paper_doi               10.1039/d4dt01879f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H28 Au N3 S2, 0.6[CH4O], 0.6[CH4O]'
_chemical_formula_sum            'C29.2 H32.8 Au N3 O1.2 S2'
_chemical_formula_weight         706.104
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-12 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                86.211(3)
_cell_angle_beta                 76.397(2)
_cell_angle_gamma                81.795(3)
_cell_formula_units_Z            4
_cell_length_a                   11.1702(12)
_cell_length_b                   15.1601(17)
_cell_length_c                   17.1723(19)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      29.101
_cell_measurement_theta_min      2.179
_cell_volume                     2795.9(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex3 v2018.7-2 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.9999
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44038
_diffrn_reflns_point_group_measured_fraction_full 0.9999
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    5.439
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0651 before and 0.0366 after correction.
The Ratio of minimum to maximum transmission is 0.8423.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1394.586
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.6130
_refine_diff_density_min         -0.6117
_refine_diff_density_rms         0.1326
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             16.6811
_refine_ls_goodness_of_fit_ref   1.0041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    88
_refine_ls_number_parameters     625
_refine_ls_number_reflns         12827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0041
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+0.9616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0417
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                10534
_reflns_number_total             12827
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01879f2.cif
_cod_data_source_block           AuIMesSbtz
_cod_depositor_comments
'Adding full bibliography for 7716840--7716843.cif.'
_cod_original_formula_sum        'C29.2 H32.8 Au1 N3 O1.2 S2'
_cod_database_code               7716842
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C15(H15), C13(H13), C10(H10), C37(H37), C22(H22), C34(H34), C9(H9),
 C31(H31), C38(H38), C33(H33), C6(H6), C50(H50), C43(H43), C41(H41), C3(H3),
 C4(H4), C5(H5), C24(H24), C52(H52)
1.b Idealised Me refined as rotating group:
 C46(H46a,H46b,H46c), C55(H55a,H55b,H55c), C27(H27a,H27b,H27c), C47(H47a,H47b,
 H47c), C45(H45a,H45b,H45c), C18(H18a,H18b,H18c), C26(H26a,H26b,H26c), C19(H19a,
 H19b,H19c), C17(H17a,H17b,H17c), C54(H54a,H54b,H54c), C56(H56a,H56b,H56c),
 C28(H28a,H28b,H28c)
;
_olex2_submission_special_instructions 'No special instructions were received'