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_7250283
_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         'C11 H7 Ag F3 N5 O3 S'
_chemical_formula_sum            'C11 H7 Ag F3 N5 O3 S'
_chemical_formula_weight         454.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-10-04 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.73200(10)
_cell_length_b                   8.5637(2)
_cell_length_c                   18.9845(3)
_cell_measurement_reflns_used    12830
_cell_measurement_temperature    124(5)
_cell_measurement_theta_max      71.3630
_cell_measurement_theta_min      4.7220
_cell_volume                     1394.88(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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      124(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0983
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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    -15.00  77.00   1.00    1.00    --   36.13-106.00 -73.00   92
  2  \w     82.00 175.00   1.00    2.00    --  107.00 106.00  25.00   93
  3  \w     82.00 175.00   1.00    2.00    --  107.00 106.00  25.00   93
  4  \w    -77.00  -7.00   1.00    1.00    --  -36.13 106.00  25.00   70
  5  \w    -63.00  18.00   1.00    1.00    --  -36.13  77.00  90.00   81
  6  \w    -63.00  18.00   1.00    1.00    --  -36.13  77.00-180.00   81
  7  \w   -108.00  -7.00   1.00    1.00    --  -36.13 -19.00 -30.00  101
  8  \w    -63.00  18.00   1.00    1.00    --  -36.13  77.00  90.00   81
  9  \w   -104.00 -19.00   1.00    1.00    --  -36.13 -50.00  49.29   85
 10  \w    -77.00  -7.00   1.00    1.00    --  -36.13 106.00  25.00   70
 11  \w   -105.00 -17.00   1.00    1.00    --  -36.13 -38.00   0.00   88
 12  \w     12.00 103.00   1.00    1.00    --   36.13  73.00  22.65   91
 13  \w     19.00 103.00   1.00    1.00    --   36.13  57.00  30.00   84
 14  \w     19.00 103.00   1.00    1.00    --   36.13  57.00   0.00   84
 15  \w     12.00 103.00   1.00    1.00    --   36.13  73.00  22.65   91
 16  \w     17.00 105.00   1.00    1.00    --   36.13  38.00 150.00   88
 17  \w     80.00 175.00   1.00    2.00    --  107.00  77.00 -30.00   95
 18  \w     90.00 175.00   1.00    2.00    --  107.00  45.00  60.00   85
 19  \w     80.00 175.00   1.00    2.00    --  107.00  77.00   0.00   95
 20  \w     90.00 175.00   1.00    2.00    --  107.00  45.00 -30.00   85
 21  \w     90.00 175.00   1.00    2.00    --  107.00  45.00 -30.00   85
 22  \w     80.00 175.00   1.00    2.00    --  107.00  77.00   0.00   95
 23  \w     39.00 136.00   1.00    2.00    --  107.00 -81.00  65.88   97
 24  \w     80.00 175.00   1.00    2.00    --  107.00  77.00 -60.00   95
 25  \w     80.00 149.00   1.00    2.00    --  107.00  77.00  90.00   69
 26  \w     86.00 123.00   1.00    2.00    --  107.00  30.00  30.00   37
 27  \w     89.00 114.00   1.00    2.00    --  107.00  30.00 -30.00   25
 28  \w     80.00 106.00   1.00    2.00    --  107.00  77.00  30.00   26
 29  \w     89.00 116.00   1.00    2.00    --  107.00  61.00 -30.00   27
 30  \w     86.00 121.00   1.00    2.00    --  107.00  30.00  90.00   35
 31  \w     81.00 108.00   1.00    2.00    --  107.00  77.00 -60.00   27
 32  \w     90.00 135.00   1.00    2.00    --  107.00  61.00   0.00   45
 33  \w     91.00 116.00   1.00    2.00    --  107.00  61.00  60.00   25
 34  \w     95.00 122.00   1.00    2.00    --  107.00  45.00  30.00   27
 35  \w     83.00 123.00   1.00    2.00    --  107.00 111.00 150.00   40
 36  \w     45.00 134.00   1.00    2.00    --  107.00 -77.00 -60.00   89
 37  \w     95.00 122.00   1.00    2.00    --  107.00  61.00  30.00   27
 38  \w    129.00 174.00   1.00    2.00    --  107.00  61.00  90.00   45
 39  \w    139.00 167.00   1.00    2.00    --  107.00  45.00 -60.00   28
 40  \w     90.00 115.00   1.00    2.00    --  107.00  61.00 -60.00   25
 41  \w     98.00 147.00   1.00    2.00    --  107.00  45.00   0.00   49
 42  \w     94.00 122.00   1.00    2.00    --  107.00  45.00 -60.00   28
 43  \w     39.00 137.00   1.00    2.00    --  107.00 -85.00 136.74   98
 44  \w     87.00 112.00   1.00    2.00    --  107.00  30.00  60.00   25
 45  \w     89.00 116.00   1.00    2.00    --  107.00  30.00   0.00   27
 46  \w     80.00 172.00   1.00    2.00    --  107.00  77.00  60.00   92
 47  \w     67.00  94.00   1.00    2.00    --  107.00 -81.00  65.88   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0861450000
_diffrn_orient_matrix_UB_12      0.0606430000
_diffrn_orient_matrix_UB_13      0.0731129000
_diffrn_orient_matrix_UB_21      0.1471221000
_diffrn_orient_matrix_UB_22      0.0280607000
_diffrn_orient_matrix_UB_23      -0.0321027000
_diffrn_orient_matrix_UB_31      -0.0560180000
_diffrn_orient_matrix_UB_32      0.1671067000
_diffrn_orient_matrix_UB_33      -0.0211546000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19129
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.426
_diffrn_reflns_theta_min         4.741
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.602
_exptl_absorpt_correction_T_max  0.382
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    2.163
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+1.6831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2535
_reflns_number_total             2702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra01072a2.cif
_cod_data_source_block           aeag_274_otf
_cod_database_code               7250283
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 N5 O3 S1 F3 Ag1 H10'
_shelx_estimated_absorpt_t_max   0.388
_shelx_estimated_absorpt_t_min   0.050
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9)
;
_shelx_res_checksum              3576
_olex2_date_sample_data_collection 2023-11-30
_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 30.168
_oxdiff_exptl_absorpt_empirical_full_min 0.467