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_7709767
_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         'C22 H17 Au Cl4 N2'
_chemical_formula_sum            'C22 H17 Au Cl4 N2'
_chemical_formula_weight         648.14
_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             2020-09-25
_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                 100.300(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4310(4)
_cell_length_b                   18.1660(7)
_cell_length_c                   12.7936(6)
_cell_measurement_reflns_used    7505
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.2460
_cell_measurement_theta_min      3.1150
_cell_volume                     2156.52(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 5.2466
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -59.00  44.00   1.00   11.11    --   14.52 -57.00  60.00  103
  2  \w    -15.00  88.00   1.00   11.11    --   14.52  57.00-150.00  103
  3  \w    -64.00   7.00   1.00   11.11    --   14.52 -77.00-180.00   71
;
_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      0.0227236000
_diffrn_orient_matrix_UB_12      -0.0363732000
_diffrn_orient_matrix_UB_13      0.0146183000
_diffrn_orient_matrix_UB_21      -0.0088177000
_diffrn_orient_matrix_UB_22      0.0071522000
_diffrn_orient_matrix_UB_23      0.0529914000
_diffrn_orient_matrix_UB_31      -0.0724346000
_diffrn_orient_matrix_UB_32      -0.0122464000
_diffrn_orient_matrix_UB_33      -0.0124082000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.465
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+2.2760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3591
_reflns_number_total             4091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00411a2.cif
_cod_data_source_block           mob771
_cod_database_code               7709767
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C22 H17 N3 Cl4 Au1'
_shelx_estimated_absorpt_t_max   0.158
_shelx_estimated_absorpt_t_min   0.096
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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), C18(H18), C14(H14), C15(H15), C9(H9), C12(H12),
 C17(H17), C23(H23), C10(H10), C16(H16), C20(H20), C24(H24), C11(H11), C22(H22),
  C21(H21)
;
_shelx_res_checksum              1810
_shelx_hkl_checksum              29717
_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 1.842
_oxdiff_exptl_absorpt_empirical_full_min 0.714