Synthesis, structural characterization, and antimicrobial activity of Zn(cloxyquin)<sub>2</sub>: towards harnessing zinc intoxication and immune response restoration to combat <i>Staphylococcus aureus</i> and <i>Mycobacterium tuberculosis</i>.
Mudarmah, Khalil; Abeydeera, Nalin; Chen, Guanyu; Jogadi, Wjdan; Krause, Jeanette A.; Budzik, Jonathan M.; Huang, Songping D.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9975–9983; doi:10.1039/d4dt02895c

data_7718834
_publ_section_title
;
 Synthesis, structural characterization, and antimicrobial activity of
 Zn(cloxyquin)<sub>2</sub>: towards harnessing zinc intoxication and
 immune response restoration to combat <i>Staphylococcus aureus</i> and
 <i>Mycobacterium tuberculosis</i>.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9975
_journal_page_last               9983
_journal_paper_doi               10.1039/d4dt02895c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C72 H40 Cl8 N8 O8 Zn4, 3.5(C4 H8 O), 0.5(C5 H10 O)'
_chemical_formula_sum            'C88.5 H73 Cl8 N8 O12 Zn4'
_chemical_formula_weight         1985.62
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-09-12 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                89.2213(16)
_cell_angle_beta                 81.6740(16)
_cell_angle_gamma                72.4901(15)
_cell_formula_units_Z            1
_cell_length_a                   11.1480(9)
_cell_length_b                   13.4176(11)
_cell_length_c                   14.5317(12)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.22
_cell_volume                     2050.0(3)
_computing_cell_refinement       'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3 v2018.1.0 (Bruker, 2018)'
_computing_data_reduction        'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement
'SHELXL-2017/1 (Sheldrick, 2017, G.M. Sheldrick (2015) Acta Cryst., C71, 3-8)'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40243
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.417
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2 (L.Krause, et al. J. Appl. Cryst. (2015), 48, 3-10)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8403
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0362P)^2^+1.6497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6799
_reflns_number_total             8403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02895c2.cif
_cod_data_source_block           Zn-5Cl-8hq
_cod_depositor_comments          'Adding full bibliography for 7718834.cif.'
_cod_original_formula_sum        'C88.50 H73 Cl8 N8 O12 Zn4'
_cod_database_code               7718834
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              73079
_shelx_hkl_checksum              30413