Investigating the antimicrobial activity of 1-heteroaryl benzotriazole silver compounds
Elzein, Ahmed; Al Jomeh, Ghadah Abdullah S.; Tizzard, Graham J.; Coles, Simon J.; Banti, Christina N.; Hadjikakou, Sotiris K.; Kostakis, George E.; RSC Advances 15 (2025) 11431–11440; doi:10.1039/D5RA01072A

data_7250285
_publ_section_title
;
 Investigating the antimicrobial activity of 1-heteroaryl benzotriazole
 silver compounds
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              11431
_journal_page_last               11440
_journal_paper_doi               10.1039/D5RA01072A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C24 H16 Ag2 F6 N8 O6 S2'
_chemical_formula_sum            'C24 H16 Ag2 F6 N8 O6 S2'
_chemical_formula_weight         906.304
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-19
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.09.15 svn.r80dc2fcf for OlexSys, GUI svn.r7033)
;
_audit_update_record
;
2024-10-04 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                73.309(1)
_cell_angle_beta                 70.444(1)
_cell_angle_gamma                69.597(1)
_cell_formula_units_Z            1
_cell_length_a                   7.9475(1)
_cell_length_b                   9.9919(1)
_cell_length_c                   10.3949(2)
_cell_measurement_reflns_used    46221
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.9260
_cell_measurement_theta_min      2.1100
_cell_volume                     715.332(19)
_computing_cell_refinement       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9592
_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    -18.00  48.00   0.50    0.50    --   28.51 -77.00 150.00  132
  2  \w    -47.00  21.00   0.50    0.50    --   28.51 -38.00  30.00  136
  3  \w      3.00  61.00   0.50    0.50    --   28.51-104.00-147.00  116
  4  \w      0.00  59.00   0.50    0.50    --   28.51 -99.00-120.00  118
  5  \w     21.00  52.00   0.50    0.50    --  -26.01  19.00 -60.00   62
  6  \w     21.00  52.00   0.50    0.50    --  -26.01  19.00 -90.00   62
  7  \w     21.00  52.00   0.50    0.50    --  -26.01  19.00-120.00   62
  8  \w     21.00  52.00   0.50    0.50    --  -26.01  19.00-180.00   62
  9  \w     21.00  52.00   0.50    0.50    --  -26.01  19.00 -30.00   62
 10  \w     21.00  52.00   0.50    0.50    --  -26.01  19.00   0.00   62
 11  \w     12.00  39.00   0.50    0.50    --   28.51  69.00 -83.63   54
 12  \w     12.00  39.00   0.50    0.50    --   28.51  69.00 -99.67   54
 13  \w     13.00  41.00   0.50    0.50    --   28.51  68.00 -19.13   56
 14  \w     13.00  41.00   0.50    0.50    --   28.51  68.00 120.21   56
 15  \w     13.00  41.00   0.50    0.50    --   28.51  68.00  32.49   56
 16  \w     15.00  54.00   0.50    0.50    --   28.51  63.00  93.61   78
 17  \w     12.00  39.00   0.50    0.50    --   28.51  69.00  26.39   54
 18  \w     17.00  62.00   0.50    0.50    --   28.51  57.00 150.00   90
 19  \w     14.00  51.00   0.50    0.50    --   28.51  65.00   9.43   74
 20  \w     17.00  62.00   0.50    0.50    --   28.51  57.00  60.00   90
 21  \w     17.00  62.00   0.50    0.50    --   28.51  57.00 -60.00   90
 22  \w     13.00  41.00   0.50    0.50    --   28.51  68.00 -59.50   56
 23  \w     17.00  62.00   0.50    0.50    --   28.51  57.00-120.00   90
 24  \w     22.00 107.00   0.50    0.50    --   28.51  19.00-180.00  170
 25  \w     22.00 104.00   0.50    0.50    --   28.51  38.00-150.00  164
 26  \w     22.00  91.00   0.50    0.50    --   28.51  19.00-150.00  138
 27  \w     14.00  48.00   0.50    0.50    --   28.51  66.00-165.56   68
 28  \w     22.00 104.00   0.50    0.50    --   28.51  38.00 -30.00  164
 29  \w     22.00 107.00   0.50    0.50    --   28.51  19.00 150.00  170
 30  \w     22.00 104.00   0.50    0.50    --   28.51  38.00  60.00  164
 31  \w    -50.00  16.00   0.50    0.50    --  -26.01  86.00  26.06  132
 32  \w    -78.00 -19.00   0.50    0.50    --  -26.01 137.00-106.41  118
 33  \w    -77.00 -17.00   0.50    0.50    --  -26.01 135.00-134.18  120
 34  \w    -77.00 -17.00   0.50    0.50    --  -26.01 135.00 -49.83  120
 35  \w    -80.00 -21.00   0.50    0.50    --  -26.01 140.00  71.84  118
 36  \w    -80.00 -21.00   0.50    0.50    --  -26.01 140.00  96.95  118
 37  \w    -77.00 -17.00   0.50    0.50    --  -26.01 135.00 176.07  120
 38  \w    -74.00 -15.00   0.50    0.50    --  -26.01 132.00 114.95  118
 39  \w    -77.00 -17.00   0.50    0.50    --  -26.01 135.00  41.68  120
 40  \w    -77.00 -17.00   0.50    0.50    --  -26.01 135.00   7.68  120
 41  \w    -77.00 -17.00   0.50    0.50    --  -26.01 135.00 -28.12  120
 42  \w    -77.00 -17.00   0.50    0.50    --  -26.01 135.00 -81.28  120
 43  \w    -59.00   3.00   0.50    0.50    --  -26.01 104.00 -46.00  124
 44  \w    -59.00   3.00   0.50    0.50    --  -26.01 104.00 -46.00  124
 45  \w    -50.00  16.00   0.50    0.50    --  -26.01  86.00  26.06  132
 46  \w    -59.00   2.00   0.50    0.50    --  -26.01 105.00 141.16  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 \k goniometer'
_diffrn_measurement_device_type
'Rigaku FRE+ diffractometer with Arc)Sec VHF Varimax confocal mirrors, an AFC12 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0681932000
_diffrn_orient_matrix_UB_12      0.0254379000
_diffrn_orient_matrix_UB_13      0.0079295000
_diffrn_orient_matrix_UB_21      -0.0492270000
_diffrn_orient_matrix_UB_22      0.0022125000
_diffrn_orient_matrix_UB_23      0.0705920000
_diffrn_orient_matrix_UB_31      0.0515582000
_diffrn_orient_matrix_UB_32      -0.0728461000
_diffrn_orient_matrix_UB_33      0.0200119000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, Arc)Sec VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9592
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            65339
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9592
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         38.09
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_description       plate
_exptl_crystal_F_000             442.833
_exptl_crystal_recrystallization_method
'The material was recrystallised from methanol'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.2629
_refine_diff_density_min         -1.1694
_refine_diff_density_rms         0.1091
_refine_ls_d_res_high            0.5760
_refine_ls_d_res_low             9.6110
_refine_ls_goodness_of_fit_ref   1.0357
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     217
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0357
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.2277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7061
_reflns_number_total             7516
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ra01072a2.cif
_cod_data_source_block           2023ncs0707x
_cod_database_code               7250285
_chemical_oxdiff_formula         'C12 H8 Ag F3 N4 O3 S'
_chemical_oxdiff_usercomment     AEAg22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id AEAg22
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.917
_oxdiff_exptl_absorpt_empirical_full_min 0.766