Harnessing the Dual Antimicrobial Mode of Action with a Lipophilic Mn(II) Complex Using the Principle of the Irving-Williams Series to Completely Eradicate Staphylococcus aureus
Mudarmah, Khalil; Bagale, Bijaya; Chen, Guanyu; Krause, Jeanette; Mighion, Jeffrey D.; Huang, Songping D.; Dalton Transactions  (2023) –; doi:10.1039/D3DT01904G

data_7713751
_publ_section_title
;
 Harnessing the Dual Antimicrobial Mode of Action with a Lipophilic Mn(II)
 Complex Using the Principle of the Irving-Williams Series to Completely
 Eradicate Staphylococcus aureus
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01904G
_journal_year                    2023
_chemical_formula_moiety         'C24 H24 N2 O4 S2 Br4 Mn, C2 H6 O S'
_chemical_formula_sum            'C26 H30 Br4 Mn N2 O5 S3'
_chemical_formula_weight         921.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 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
;
2023-06-01 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.1318(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7849(4)
_cell_length_b                   15.7021(4)
_cell_length_c                   10.5287(3)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.34
_cell_volume                     3336.18(14)
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41048
_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         28.306
_diffrn_reflns_theta_min         1.643
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.758
_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            red-orange
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.014(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8253
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0198P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7412
_reflns_number_total             8253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01904g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3336.17(15)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7713751
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.493
_shelx_estimated_absorpt_t_max   0.734
_shelx_res_checksum              53338