Silver(I) complexes containing antifungal azoles: significant improvement of the anti-<i>Candida</i> potential of the azole drug after its coordination to the silver(I) ion.
Stanković, Mia; Kljun, Jakob; Stevanović, Nevena Lj; Lazic, Jelena; Skaro Bogojevic, Sanja; Vojnovic, Sandra; Zlatar, Matija; Nikodinovic-Runic, Jasmina; Turel, Iztok; Djuran, Miloš I; Glišić, Biljana Đ; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2218–2230; doi:10.1039/d3dt03010e

data_7714880
_publ_section_title
;
 Silver(I) complexes containing antifungal azoles: significant improvement
 of the anti-<i>Candida</i> potential of the azole drug after its
 coordination to the silver(I) ion.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2218
_journal_page_last               2230
_journal_paper_doi               10.1039/d3dt03010e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'F6 Sb, C32 H28 Ag F6 N10 O2'
_chemical_formula_sum            'C32 H28 Ag F12 N10 O2 Sb'
_chemical_formula_weight         1042.26
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-17 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.272(3)
_cell_angle_beta                 99.905(3)
_cell_angle_gamma                97.173(4)
_cell_formula_units_Z            1
_cell_length_a                   6.4313(3)
_cell_length_b                   9.8300(5)
_cell_length_c                   15.7404(5)
_cell_measurement_reflns_used    6822
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.0560
_cell_measurement_theta_min      3.0360
_cell_volume                     952.06(7)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (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 0.999
_diffrn_measured_fraction_theta_max 0.980
_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    -44.00  21.00   1.00   11.11    --  -11.01  77.00   0.00   65
  2  \w    -15.00  30.00   1.00   11.11    --  -11.01 -99.00-120.00   45
  3  \w    -85.00  13.00   1.00   11.11    --  -11.01 -37.00  60.00   98
  4  \w    -35.00  63.00   1.00   11.11    --  -11.01  37.00-120.00   98
  5  \w    -15.00  52.00   1.00   11.11    --   10.78 -99.00 120.00   67
  6  \w    -85.00  -2.00   1.00   11.11    --  -11.01 -37.00 -90.00   83
  7  \w    -85.00  13.00   1.00   11.11    --  -11.01 -37.00-180.00   98
;
_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      -0.0214407000
_diffrn_orient_matrix_UB_12      0.0696073000
_diffrn_orient_matrix_UB_13      0.0090938000
_diffrn_orient_matrix_UB_21      0.1082076000
_diffrn_orient_matrix_UB_22      0.0259310000
_diffrn_orient_matrix_UB_23      0.0003651000
_diffrn_orient_matrix_UB_31      -0.0264049000
_diffrn_orient_matrix_UB_32      -0.0014678000
_diffrn_orient_matrix_UB_33      -0.0458364000
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14307
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.684
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91551
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 3083 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7998
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0077P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0562
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.846
_reflns_number_gt                7295
_reflns_number_total             7998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03010e2.cif
_cod_data_source_block           moc429
_cod_depositor_comments
'Adding full bibliography for 7714878--7714880.cif.'
_cod_original_cell_volume        952.05(7)
_cod_database_code               7714880
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C16 F14 F9 N5 O1 Ag1 Sb1'
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.879
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 C9A, C11A, N12A, C16A, F25A, C15A, N14A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C10B(H10B), C9A(H9A)
3.b Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C6B(H6BA,H6BB)
3.c Aromatic/amide H refined with riding coordinates:
 C15B(H15B), C5A(H5A), C22A(H22A), C3B(H3B), C22B(H22B), C21B(H21B),
 C19A(H19A), C5B(H5B), C21A(H21A), C3A(H3A), C13B(H13B), C19B(H19B), C13A(H13A),
  C15A(H15A)
3.d Idealised Me refined as rotating group:
 C9B(H9BA,H9BB,H9BC), C10A(H10A,H10C,H10D)
3.e Idealised tetrahedral OH refined as rotating group:
 O8B(H8B), O8A(H8A)
;
_shelx_res_checksum              39053
_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 1.273
_oxdiff_exptl_absorpt_empirical_full_min 0.854