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_7719084
_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         'C26 H28 N6 O12 Zn'
_chemical_formula_sum            'C26 H28 N6 O12 Zn'
_chemical_formula_weight         681.91
_chemical_name_systematic        '[Zn(Sal)2(MET)2] form 2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-14
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.2296(10)
_cell_length_b                   8.3588(3)
_cell_length_c                   10.1499(3)
_cell_measurement_reflns_used    3795
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.6220
_cell_measurement_theta_min      2.3840
_cell_volume                     2904.07(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_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 0.884
_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    -75.00 -49.00   1.00   80.92    --  -16.52-178.00  60.00   26
  2  \w      2.00  86.00   1.00   80.92    --   17.46  57.00  60.00   84
  3  \w    -51.00  35.00   1.00   80.92    --   17.46 -57.00 -90.00   86
;
_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      -0.0186082000
_diffrn_orient_matrix_UB_12      -0.0130966000
_diffrn_orient_matrix_UB_13      0.0287837000
_diffrn_orient_matrix_UB_21      -0.0091247000
_diffrn_orient_matrix_UB_22      0.0260726000
_diffrn_orient_matrix_UB_23      -0.0589423000
_diffrn_orient_matrix_UB_31      0.0000634000
_diffrn_orient_matrix_UB_32      -0.0797034000
_diffrn_orient_matrix_UB_33      -0.0240258000
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12074
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.718
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.328
_diffrn_reflns_theta_min         2.333
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_preparation       'Crystallization from solution'
_exptl_crystal_recrystallization_method
'Crystallization from a basic water solution of salycilic acid, metronidazole and Zn(NO3)2'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 1325 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0361P)^2^+0.1342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.542
_reflns_Friedel_fraction_full    0.694
_reflns_Friedel_fraction_max     0.533
_reflns_number_gt                4572
_reflns_number_total             5712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01086a2.cif
_cod_data_source_block           hasal+met+zn(no3)2_auto
_cod_depositor_comments
'Adding full bibliography for 7719080--7719084.cif.'
_cod_database_code               7719084
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'Zn C H N O'
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.715
_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:
 C5(H4,H5), C11(H13,H14), C12(H15,H16)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H9), C9(H18), C14(H22), C15(H21), C16(H20), C17(H19), C21(H24), C22(H25),
 C23(H26), C24(H27)
2.c Idealised Me refined as rotating group:
 C2(H1,H2,H3), C8(H10,H11,H12)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H8), O4(H17), O7(H23), O10(H28)
;
_shelx_res_checksum              5838
_shelx_hkl_checksum              70699
_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 1.063
_oxdiff_exptl_absorpt_empirical_full_min 0.942