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_7714878
_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, C36 H30 Ag Cl6 N4 O2'
_chemical_formula_sum            'C36 H30 Ag Cl6 F6 N4 O2 Sb'
_chemical_formula_weight         1106.96
_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             2023-06-29
_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                90
_cell_angle_beta                 118.245(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.8651(10)
_cell_length_b                   9.0452(4)
_cell_length_c                   16.4734(12)
_cell_measurement_reflns_used    5006
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2470
_cell_measurement_theta_min      3.3920
_cell_volume                     2082.5(3)
_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 2018/2 (Sheldrick, 2018)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.984
_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    -64.00  35.00   1.00   82.33    --   10.78 -37.00 -60.00   99
  2  \w    -44.00  21.00   1.00   82.33    --  -11.09  77.00-150.00   65
  3  \w    -15.00  30.00   1.00   82.33    --  -11.09 -99.00 -30.00   45
  4  \w    -83.00  17.00   1.00   82.33    --  -11.09 -57.00-120.00  100
  5  \w     39.00  66.00   1.00   82.33    --   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      -0.0298781000
_diffrn_orient_matrix_UB_12      -0.0045744000
_diffrn_orient_matrix_UB_13      -0.0483301000
_diffrn_orient_matrix_UB_21      0.0000321000
_diffrn_orient_matrix_UB_22      0.0782122000
_diffrn_orient_matrix_UB_23      -0.0031068000
_diffrn_orient_matrix_UB_31      0.0410188000
_diffrn_orient_matrix_UB_32      -0.0033880000
_diffrn_orient_matrix_UB_33      -0.0065926000
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17804
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.455
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70738
_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    1.765
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0437P)^2^+4.2330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3125
_reflns_number_total             4711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03010e2.cif
_cod_data_source_block           moc188
_cod_depositor_comments
'Adding full bibliography for 7714878--7714880.cif.'
_cod_database_code               7714878
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C36 H30 Cl6 N4 O4 Ag1 Sb1 F6'
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.744
_reflns_odcompleteness_completeness 99.91
_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
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C13(H13), C4(H4), C2(H2), C12(H12), C23(H23), C19(H19),
 C22(H22), C20(H20)
;
_shelx_res_checksum              27875
_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 1.382
_oxdiff_exptl_absorpt_empirical_full_min 0.685