Highly selective organo-gallium hydroxamate mediated inhibition of antibiotic resistant <i>Klebsiella pneumoniae</i>.
Duffin, Rebekah N.; Kelderman, Jenisi T. A.; Herdman, Megan E.; Andrews, Philip C.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 649–661; doi:10.1039/d4dt02440k

data_7717476
_publ_section_title
;
 Highly selective organo-gallium hydroxamate mediated inhibition of
 antibiotic resistant <i>Klebsiella pneumoniae</i>.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              649
_journal_page_last               661
_journal_paper_doi               10.1039/d4dt02440k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C27 H23 Ga N2 O4'
_chemical_formula_sum            'C27 H23 Ga N2 O4'
_chemical_formula_weight         509.19
_chemical_name_systematic
'mono-methyl gallium bis-N-Benzoyl-N-phenylhydroxamate'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-02-01 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.647(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3324(3)
_cell_length_b                   9.3198(2)
_cell_length_c                   18.1798(4)
_cell_measurement_reflns_used    19143
_cell_measurement_temperature    123.01(13)
_cell_measurement_theta_max      30.8430
_cell_measurement_theta_min      3.2970
_cell_volume                     2400.77(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.892
_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    -28.00 105.00   0.50    2.20    --   22.09  38.00  60.00  266
  2  \w     77.00 102.00   0.50    2.20    --   22.09  57.00   0.00   50
  3  \w    -12.00  35.00   0.50    2.20    --   22.09  57.00   0.00   94
  4  \w    -63.00 105.00   0.50    2.20    --   22.09  25.00   2.00  336
  5  \w   -112.00  47.00   0.50    2.20    --  -22.17 -25.00-161.00  318
  6  \w   -116.00 -69.00   0.50    2.20    --  -22.17-178.00 -60.00   94
  7  \w    -23.00  13.00   0.50    2.20    --  -22.17 -99.00 -60.00   72
  8  \w    -20.00   7.00   0.50    2.20    --  -22.17 -99.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0443919000
_diffrn_orient_matrix_UB_12      0.0044354000
_diffrn_orient_matrix_UB_13      -0.0126390000
_diffrn_orient_matrix_UB_21      0.0226223000
_diffrn_orient_matrix_UB_22      -0.0245030000
_diffrn_orient_matrix_UB_23      0.0351324000
_diffrn_orient_matrix_UB_31      -0.0049142000
_diffrn_orient_matrix_UB_32      -0.0718947000
_diffrn_orient_matrix_UB_33      -0.0127960000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31646
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.969
_diffrn_reflns_theta_min         3.317
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0314P)^2^+1.7160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5488
_reflns_number_total             6818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02440k2.cif
_cod_data_source_block           game2bpha-h_auto
_cod_depositor_comments
'Adding full bibliography for 7717469--7717476.cif.'
_cod_database_code               7717476
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ga C H N O'
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.711
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C26(H26), C20(H20), C22(H22), C19(H19), C18(H18), C23(H23),
 C11(H11), C13(H13), C3(H3), C17(H17), C25(H25), C9(H9), C7(H7), C10(H10),
 C24(H24), C4(H4), C12(H12), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_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 2.104
_oxdiff_exptl_absorpt_empirical_full_min 0.728