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_7250284
_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         'C32 H20 Ag2 F6 N8 O6 S2'
_chemical_formula_sum            'C32 H20 Ag2 F6 N8 O6 S2'
_chemical_formula_weight         1006.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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             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                107.539(6)
_cell_angle_beta                 101.878(6)
_cell_angle_gamma                101.752(5)
_cell_formula_units_Z            1
_cell_length_a                   7.9014(5)
_cell_length_b                   9.4771(5)
_cell_length_c                   12.3812(12)
_cell_measurement_reflns_used    9059
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0450
_cell_measurement_theta_min      2.3360
_cell_volume                     829.29(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (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      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 1.000
_diffrn_measured_fraction_theta_max 0.887
_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    -55.00  -7.00   0.50   50.00    --  -14.27 120.00  61.00   96
  2  \w    -56.00  -3.00   0.50   50.00    --  -14.27 -57.00   0.00  106
  3  \w    -40.00  14.00   0.50   50.00    --  -14.27  89.00 130.32  108
  4  \w    -56.00  -3.00   0.50   50.00    --  -14.27 -57.00 -90.00  106
  5  \w     21.00  64.00   0.50   50.00    --  -14.27  19.00  90.00   86
  6  \w     21.00  64.00   0.50   50.00    --  -14.27  19.00-150.00   86
  7  \w      6.00  62.00   0.50   50.00    --   17.24  57.00 -30.00  112
  8  \w     -2.00  24.00   0.50   50.00    --   17.24  76.00 106.18   52
  9  \w      6.00  62.00   0.50   50.00    --   17.24  57.00-120.00  112
 10  \w    -18.00  37.00   0.50   50.00    --   17.24 -77.00 -90.00  110
 11  \w    -60.00 -17.00   0.50   50.00    --   17.24 -19.00 -60.00   86
 12  \w    -60.00 -17.00   0.50   50.00    --   17.24 -19.00  30.00   86
 13  \w      6.00  62.00   0.50   50.00    --   17.24  57.00 150.00  112
 14  \w    -55.00  29.00   0.50   50.00    --   17.24 -57.00 -30.00  168
 15  \w    -55.00  29.00   0.50   50.00    --   17.24 -57.00 -30.00  168
 16  \w    -60.00 -17.00   0.50   50.00    --   17.24 -19.00 150.00   86
 17  \w    -67.00 -19.00   0.50   50.00    --  -14.27 138.00 -51.47   96
 18  \w    -34.00  18.00   0.50   50.00    --  -14.27  77.00-150.00  104
 19  \w    -60.00 -17.00   0.50   50.00    --   17.24 -19.00-120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 \k goniometer'
_diffrn_measurement_device_type
'Rigaku FRE+ diffractometer with Arc)Sec VHF Varimax confocal mirrors, a UG2 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      -0.0025666000
_diffrn_orient_matrix_UB_12      0.0347895000
_diffrn_orient_matrix_UB_13      0.0588350000
_diffrn_orient_matrix_UB_21      0.0950804000
_diffrn_orient_matrix_UB_22      0.0166744000
_diffrn_orient_matrix_UB_23      0.0203239000
_diffrn_orient_matrix_UB_31      0.0101528000
_diffrn_orient_matrix_UB_32      0.0722194000
_diffrn_orient_matrix_UB_33      -0.0075194000
_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_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13432
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.688
_diffrn_reflns_theta_min         2.351
_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    1.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
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    2.015
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of methanol and acetone'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.383
_refine_diff_density_min         -2.140
_refine_diff_density_rms         0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         13432
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0961
_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^)+31.0916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11866
_reflns_number_total             13432
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.9748\% 
around [0.00 -0.00 1.00] (reciprocal) or [0.37 0.39 0.84] (direct)
;
_cod_data_source_file            d5ra01072a2.cif
_cod_data_source_block           2023ncs0708x_twin1_hklf4
_cod_original_cell_volume        829.29(11)
_cod_database_code               7250284
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C16 H10 Ag F3 N3 O3 S'
_chemical_oxdiff_usercomment     AEAg50
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.56527
 0.43473
2. Rigid body (RIGU) restrains
 Ag1, N1, N2, N3, C1, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ag1, S1, F1, F2, F3, O1, O2, O3, N1, N2, N3, N4, C1, C2, C3, C4, C5, C6, C7,
 C8, C9, C10, C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15)
;
_shelx_res_checksum              30810
_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 AEAg50
_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 2.328
_oxdiff_exptl_absorpt_empirical_full_min 0.557
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2