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_7719082
_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(C26 H30 Cu N6 O13)'
_chemical_formula_sum            'C52 H60 Cu2 N12 O26'
_chemical_formula_weight         1396.20
_chemical_name_systematic        '[Cu(MET)2(Sal)2(H2O)]'
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-30 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                71.910(4)
_cell_angle_beta                 87.960(4)
_cell_angle_gamma                89.334(4)
_cell_formula_units_Z            2
_cell_length_a                   14.4255(7)
_cell_length_b                   14.5018(6)
_cell_length_c                   15.2572(7)
_cell_measurement_reflns_used    8719
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.6590
_cell_measurement_theta_min      2.2920
_cell_volume                     3032.0(2)
_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      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 0.833
_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  46.00   1.00   22.50    --   17.46 -77.00 -90.00   85
  2  \w    -10.00  32.00   1.00   22.50    --   17.46  77.00  30.00   42
  3  \w     49.00  88.00   1.00   22.50    --   17.46 178.00 -60.00   39
  4  \w      1.00  39.00   1.00   22.50    --   17.46  77.00 120.00   38
  5  \w    -52.00  20.00   1.00   22.50    --   17.46 -38.00 120.00   72
  6  \w    -53.00  38.00   1.00   22.50    --   17.46 -38.00   0.00   91
  7  \w     12.00  37.00   1.00   22.50    --   17.46  77.00-180.00   25
;
_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      -0.0077293000
_diffrn_orient_matrix_UB_12      0.0047994000
_diffrn_orient_matrix_UB_13      -0.0468639000
_diffrn_orient_matrix_UB_21      0.0479730000
_diffrn_orient_matrix_UB_22      -0.0074150000
_diffrn_orient_matrix_UB_23      -0.0073011000
_diffrn_orient_matrix_UB_31      -0.0077188000
_diffrn_orient_matrix_UB_32      -0.0506910000
_diffrn_orient_matrix_UB_33      0.0120452000
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26129
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.445
_diffrn_reflns_theta_min         2.026
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91164
_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 bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_preparation       'recrystallization in acetone'
_exptl_crystal_recrystallization_method recrystallization
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         13981
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0649P)^2^+0.8759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10541
_reflns_number_total             13981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01086a2.cif
_cod_data_source_block           exp_4531-coll_auto
_cod_depositor_comments
'Adding full bibliography for 7719080--7719084.cif.'
_cod_original_cell_volume        3032.1(2)
_cod_database_code               7719082
_shelx_shelxl_version_number     2016/6
_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, All O(H,H) groups
2. Restrained distances
 O7-H7b = O17-H17b
 0.866 with sigma of 0.02
3. Others
 Fixed Sof: O10(0.75) H10(0.75) H10a(0.75) H29(0.5) H14(0.25) H33(0.5)
 O27(0.5) H27(0.5) O20(0.5) H20(0.5) O28(0.25) H28(0.25)
4.a Rotating group:
 O7(H7a,H7b)
4.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C45(H45a,H45b), C25(H25a,H25b), C52(H52a,H52b), C26(H26a,
 H26b), C46(H46a,H46b), C20(H20a,H20b), C51(H51a,H51b)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C43(H43), C21(H21a), C15(H15), C36(H36), C49(H49), C10(H10a),
 C29(H29), C4(H4), C14(H14), C37(H37), C33(H33), C13(H13a), C12(H12), C39(H39),
 C30(H30), C38(H38), C31(H31), C32(H32), C11(H11), C6(H6a), C5(H5)
4.d Tetrahedral OH refined with riding coordinates:
 O21(H21), O20(H20), O28(H28)
4.e Idealised Me refined as rotating group:
 C42(H42a,H42b,H42c), C18(H18a,H18b,H18c), C24(H24a,H24b,H24c), C48(H48a,H48b,
 H48c)
4.f Idealised tetrahedral OH refined as rotating group:
 O26(H26), O16(H16), O13(H13), O6(H6), O3(H3a), O10(H10), O27(H27)
;
_shelx_res_checksum              74254
_shelx_hkl_checksum              37521
_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 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.862