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_7716840
_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         'C25 H27 Au N4 O S'
_chemical_formula_sum            'C25 H27 Au N4 O S'
_chemical_formula_weight         628.552
_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'
_symmetry_Int_Tables_number      14
_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
;
2024-06-17 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.504(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.0579(1)
_cell_length_b                   21.2344(3)
_cell_length_c                   25.5964(4)
_cell_measurement_reflns_used    28354
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      34.1620
_cell_measurement_theta_min      2.5780
_cell_volume                     4891.50(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_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      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -42.00   6.00   0.50   12.44    --  -12.13  97.00 153.00   96
  2  \w    -28.00  18.00   0.50   12.44    --  -12.13 -97.00  45.00   92
  3  \w    -28.00  43.00   0.50   12.44    --   12.92 -97.00  45.00  142
  4  \w    -16.00  10.00   0.50   12.44    --  -12.13 -77.00 150.00   52
  5  \w    -16.00  10.00   0.50   12.44    --  -12.13 -77.00  60.00   52
  6  \w    -34.00  16.00   0.50   12.44    --  -12.13  77.00 -90.00  100
  7  \w    -38.00   2.00   0.50   12.44    --  -12.13 -57.00 -90.00   80
  8  \w     -1.00  38.00   0.50   12.44    --   12.92  57.00-120.00   78
  9  \w     -1.00  38.00   0.50   12.44    --   12.92  57.00-180.00   78
 10  \w    -61.00 -23.00   0.50   12.44    --   12.92 -19.00-180.00   76
 11  \w     53.00  84.00   0.50   12.44    --   12.92-178.00 -30.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            77490
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    6.125
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       block
_exptl_crystal_F_000             2455.293
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.5743
_refine_diff_density_min         -0.5211
_refine_diff_density_rms         0.1349
_refine_ls_d_res_high            0.8200
_refine_ls_d_res_low             8.2861
_refine_ls_goodness_of_fit_ref   1.0301
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0301
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0193
_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^)+(0.0084P)^2^+3.9223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0365
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                8219
_reflns_number_total             9256
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01879f2.cif
_cod_data_source_block           AuIMes2-tu
_cod_depositor_comments
'Adding full bibliography for 7716840--7716843.cif.'
_cod_database_code               7716840
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C12(H12), C19(H19),
 C21(H21), N6(H6a), C28(H28), C29(H29), C31(H31), C32(H32), C35(H35), C37(H37),
 C44(H44), C46(H46)
2.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C23(H23a,H23b,
 H23c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C39(H39a,H39b,H39c), C40(H40a,
 H40b,H40c), C41(H41a,H41b,H41c), C48(H48a,H48b,H48c), C49(H49a,H49b,H49c),
 C50(H50a,H50b,H50c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;