Biological activity of manganese(I) tricarbonyl complexes on multidrug-resistant Gram-negative bacteria: From functional studies to in vivo activity in Galleria mellonella
Güntzel, Paul; Nagel, Christoph; Weigelt, Jeanette; Betts, Jonathan; Pattrick, Calum A.; Southam, Hannah M.; LaRagione, Roberto; Poole, Robert; Schatzschneider, Ulrich; Metallomics  (2019) –; doi:10.1039/C9MT00224C

data_1552341
_publ_section_title
;
 Biological activity of manganese(I) tricarbonyl complexes on
 multidrug-resistant Gram-negative bacteria: From functional studies to in
 vivo activity in Galleria mellonella
;
_journal_name_full               Metallomics
_journal_paper_doi               10.1039/C9MT00224C
_journal_year                    2019
_chemical_formula_moiety         'C33 H24 Mn N4 O3, 3(H2 O), Br'
_chemical_formula_sum            'C33 H30 Br Mn N4 O6'
_chemical_formula_weight         713.47
_chemical_name_systematic        '[Mn(CO)3(k3N-tqa]Br*(H2O)3'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2013-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_audit_update_record
;
2019-04-10 deposited with the CCDC.    2019-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.227(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4923(9)
_cell_length_b                   13.8229(7)
_cell_length_c                   14.3262(8)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.63
_cell_volume                     3064.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45659
_diffrn_reflns_theta_full        25.9997
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0667 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.8371.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.5463
_exptl_crystal_description       block
_exptl_crystal_F_000             1456.8902
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.775
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.315
_refine_diff_density_max         0.4280
_refine_diff_density_min         -0.5734
_refine_diff_density_rms         0.0997
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             15.4752
_refine_ls_goodness_of_fit_ref   1.0451
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0451
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+2.6612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5031
_reflns_number_total             6030
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9mt00224c2.cif
_cod_data_source_block           CN13013
_cod_depositor_comments
;

2025-06-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum         'C4.714 H4.286 Br0.143 Mn0.143 N0.571 O0.857'
_cod_original_formula_weight         101.92
_cod_original_formula_moiety
'0.14(C33 H24 Mn N4 O3), 0.43(H2 O), 0.14(Br)'
_cod_original_formula_units_Z            28
_cod_database_code               1552341
_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 O(H,H) groups
2.a Free rotating group:
 O4(H4c,H4d), O6(H6a,H6b), O5(H5a,H5b)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C14(H14a,H14b), C24(H24a,H24b)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C30(H30), C31(H31),
  C32(H32), C33(H33)
;