Zinc(II), copper(II) and silver(I) salicylate-metronidazole complexes as novel antimicrobial agents.
Contini, Laura; Turner, Raymond J.; Grepioni, Fabrizia; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11925–11934; doi:10.1039/d5dt01086a

data_7719081
_publ_section_title
;
 Zinc(II), copper(II) and silver(I) salicylate-metronidazole complexes as
 novel antimicrobial agents.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11925
_journal_page_last               11934
_journal_paper_doi               10.1039/d5dt01086a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C13 H14 Ag N3 O6)'
_chemical_formula_sum            'C26 H28 Ag2 N6 O12'
_chemical_formula_weight         832.28
_chemical_name_systematic        Ag(Sal)(MET)
_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             2024-09-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.718(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4945(3)
_cell_length_b                   7.4847(2)
_cell_length_c                   50.9813(19)
_cell_measurement_reflns_used    5234
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.4310
_cell_measurement_theta_min      2.3850
_cell_volume                     2858.46(17)
_computing_cell_refinement       'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1385
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.842
_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     39.00  73.50   0.75   22.33    --   17.46 178.00  30.00   46
  2  \w    -26.00  74.50   0.75   22.33    --   17.46   0.00 -60.00  134
  3  \w      8.00  81.50   0.75   22.33    --   17.46  38.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0391940000
_diffrn_orient_matrix_UB_12      0.0521816000
_diffrn_orient_matrix_UB_13      0.0099056000
_diffrn_orient_matrix_UB_21      -0.0861415000
_diffrn_orient_matrix_UB_22      -0.0279539000
_diffrn_orient_matrix_UB_23      -0.0044754000
_diffrn_orient_matrix_UB_31      0.0047961000
_diffrn_orient_matrix_UB_32      -0.0739645000
_diffrn_orient_matrix_UB_33      0.0086821000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            12721
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.360
_diffrn_reflns_theta_min         2.398
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_preparation       'Recrystallization of powder from acetone'
_exptl_crystal_recrystallization_method 'Recrystallization from acetone'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4577
_reflns_number_total             6639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01086a2.cif
_cod_data_source_block           exp_4540-coll_auto
_cod_depositor_comments
'Adding full bibliography for 7719080--7719084.cif.'
_cod_database_code               7719081
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C13 H14 N3 O10 Ag1'
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.761
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00Z(H00A,H00F), C011(H01A,H01B), C018(H01F,H01G), C01A(H01K,H01L)
2.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00T(H00T), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010),
 C013(H013), C014(H014), C015(H015), C017(H017)
2.c Idealised Me refined as rotating group:
 C016(H01C,H01D,H01E), C019(H01H,H01I,H01J)
2.d Idealised tetrahedral OH refined as rotating group:
 O00B(H00B), O00C(H00C), O00D(H00D), O00E(H00E)
;
_shelx_res_checksum              8190
_shelx_hkl_checksum              57225
_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 1.137
_oxdiff_exptl_absorpt_empirical_full_min 0.892