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_7714879
_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         'C44 H34 Ag Cl2 N4, F6 Sb'
_chemical_formula_sum            'C44 H34 Ag Cl2 F6 N4 Sb'
_chemical_formula_weight         1033.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-17
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.1679(12)
_cell_length_b                   30.6135(11)
_cell_length_c                   8.4228(5)
_cell_measurement_reflns_used    5226
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2940
_cell_measurement_theta_min      3.1570
_cell_volume                     8036.7(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.982
_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    -14.00  85.00   0.50   35.88    --   10.78  37.00 -90.00  198
  2  \w    -15.00  25.00   0.50   35.88    --  -11.09 -99.00  30.00   80
  3  \w    -21.00  20.00   0.50   35.88    --  -11.09  77.00   0.00   82
;
_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      -0.0030312000
_diffrn_orient_matrix_UB_12      0.0118258000
_diffrn_orient_matrix_UB_13      0.0715550000
_diffrn_orient_matrix_UB_21      -0.0113174000
_diffrn_orient_matrix_UB_22      0.0163761000
_diffrn_orient_matrix_UB_23      -0.0423547000
_diffrn_orient_matrix_UB_31      -0.0195103000
_diffrn_orient_matrix_UB_32      -0.0113351000
_diffrn_orient_matrix_UB_33      0.0134659000
_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  0.0170
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9529
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.592
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83047
_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    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 1134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+16.5476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.566
_reflns_Friedel_fraction_full    0.706
_reflns_Friedel_fraction_max     0.637
_reflns_number_gt                3474
_reflns_number_total             3778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03010e2.cif
_cod_data_source_block           moc423
_cod_depositor_comments
'Adding full bibliography for 7714878--7714880.cif.'
_cod_database_code               7714879
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C44 H34 Cl2 N4 Ag1 Sb1 F6'
_shelx_estimated_absorpt_t_max   0.876
_shelx_estimated_absorpt_t_min   0.822
_reflns_odcompleteness_completeness 99.83
_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. Restrained distances
 C14-Cl14
 1.79 with sigma of 0.02
 Cl14-C14
 1.9 with sigma of 0.02
3. Others
 Sof(Cl14)=Sof(H8)=1-FVAR(1)
 Sof(Cl8)=Sof(H14)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C14(H14), C18(H18), C10(H10), C12(H12), C17(H17), C15(H15),
 C16(H16), C9(H9), C23(H23), C24(H24), C5(H5), C11(H11), C4(H4), C22(H22),
 C20(H20), C21(H21)
;
_shelx_res_checksum              11071
_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 1.140
_oxdiff_exptl_absorpt_empirical_full_min 0.856