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_7250286
_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_absolute_configuration ad
_chemical_formula_moiety         'C30 H20 Ag N9 O3'
_chemical_formula_sum            'C30 H20 Ag N9 O3'
_chemical_formula_weight         662.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 105.206(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.5565(8)
_cell_length_b                   3.81000(10)
_cell_length_c                   25.8471(9)
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.9180
_cell_measurement_theta_min      2.3950
_cell_volume                     2523.66(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       'GDA - generic data acquisition software'
_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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \f      0.00 180.00   0.20    0.20   0.00  20.00   0.00    --   900
  2  \w   -135.00  35.00   0.20    0.20    --   40.00   0.00   0.00  850
  3  \w   -135.00  35.00   0.20    0.20    --   40.00   0.00 120.00  850
  4  \w   -135.00  35.00   0.20    0.20    --   40.00   0.00 240.00  850
;
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless \w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102330000
_diffrn_orient_matrix_UB_12      -0.0422711000
_diffrn_orient_matrix_UB_13      -0.0412278000
_diffrn_orient_matrix_UB_21      0.0302846000
_diffrn_orient_matrix_UB_22      0.1631546000
_diffrn_orient_matrix_UB_23      -0.0036408000
_diffrn_orient_matrix_UB_31      0.0249847000
_diffrn_orient_matrix_UB_32      -0.2147610000
_diffrn_orient_matrix_UB_33      0.0053001000
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.0402
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8204
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        38.618
_diffrn_reflns_theta_max         39.936
_diffrn_reflns_theta_min         2.326
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
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    1.743
_exptl_crystal_description       needle
_exptl_crystal_F_000             1336
_exptl_crystal_recrystallization_method 'The material was used as supplied'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.009
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4318
_refine_ls_number_restraints     371
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0623
_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^)+(0.1120P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.815
_reflns_Friedel_fraction_max     0.772
_reflns_number_gt                3432
_reflns_number_total             4318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra01072a2.cif
_cod_data_source_block           2022ncs0490_dls_v
_cod_original_cell_volume        2523.65(14)
_cod_database_code               7250286
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C30 H20 Ag N9 O3'
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.672
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.55(4)
 0.45(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29)
;
_shelx_res_checksum              49788
_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 GA171
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.165
_oxdiff_exptl_absorpt_empirical_full_min 0.220