Clinically used antifungal azoles as ligands for gold(iii) complexes: the influence of the Au(iii) ion on the antimicrobial activity of the complex
Stevanović, Nevena Lj.; Kljun, Jakob; Aleksic, Ivana; Bogojevic, Sanja Skaro; Milivojevic, Dusan; Veselinovic, Aleksandar; Turel, Iztok; Djuran, Miloš I.; Nikodinovic-Runic, Jasmina; Glišić, Biljana Đ.; Dalton Transactions  (2022) –; doi:10.1039/D2DT00411A

data_7709764
_publ_section_title
;
 Clinically used antifungal azoles as ligands for gold(iii) complexes: the
 influence of the Au(iii) ion on the antimicrobial activity of the complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00411A
_journal_year                    2022
_chemical_formula_moiety         'C9 H8 Au Cl3 N2'
_chemical_formula_sum            'C9 H8 Au Cl3 N2'
_chemical_formula_weight         447.49
_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             2020-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.008(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7297(5)
_cell_length_b                   6.9516(3)
_cell_length_c                   19.7326(11)
_cell_measurement_reflns_used    3659
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2250
_cell_measurement_theta_min      3.7440
_cell_volume                     1171.28(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.8578
_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    -17.00  83.00   1.00    3.58    --   10.78  57.00  90.00  100
  2  \w    -42.00  43.00   1.00    3.58    --   10.78 -77.00 -60.00   85
  3  \w    -15.00  31.00   1.00    3.58    --  -11.01-101.00  70.00   46
  4  \w     39.00  66.00   1.00    3.58    --   10.78 178.00-180.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0269416000
_diffrn_orient_matrix_UB_12      0.0846948000
_diffrn_orient_matrix_UB_13      0.0187758000
_diffrn_orient_matrix_UB_21      -0.0308771000
_diffrn_orient_matrix_UB_22      0.0563785000
_diffrn_orient_matrix_UB_23      -0.0296581000
_diffrn_orient_matrix_UB_31      -0.0722634000
_diffrn_orient_matrix_UB_32      0.0075121000
_diffrn_orient_matrix_UB_33      0.0108881000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8011
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         29.4449
_diffrn_reflns_theta_min         2.3852
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.538
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.928
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0279P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2365
_reflns_number_total             2782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00411a2.cif
_cod_data_source_block           moc38
_cod_database_code               7709764
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C9 H8 Au1 Cl3 N2'
_shelx_estimated_absorpt_t_max   0.558
_shelx_estimated_absorpt_t_min   0.110
_diffrn_oxdiff_digest_frames
;
01aa080ef1a64f410377d02d0d610a5a49000282622
;
_diffrn_oxdiff_digest_hkl
;
011765d9af6255d2b186e5c1f33974248cd38b
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C11(H11), C7(H7), C9(H9), C8(H8), C10(H10)
;
_shelx_res_checksum              9636
_shelx_hkl_checksum              36878
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.398
_oxdiff_exptl_absorpt_empirical_full_min 0.630