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_7717472
_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         'C13 H24 Ga3 N O3'
_chemical_formula_sum            'C13 H24 Ga3 N O3'
_chemical_formula_weight         451.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-02-01 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.9024(2)
_cell_length_b                   14.1349(4)
_cell_length_c                   37.0932(11)
_cell_measurement_reflns_used    8600
_cell_measurement_temperature    122.99(11)
_cell_measurement_theta_max      79.2640
_cell_measurement_theta_min      4.7210
_cell_volume                     3618.99(18)
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_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     19.00  84.00   0.50    0.54    --   50.49-106.00 122.00  130
  2  \w   -161.00 -72.00   0.50    2.14    --  -90.00 -72.00   6.00  178
  3  \w   -157.00-119.00   0.50    2.14    --  -90.00-106.00 122.00   76
  4  \w    -78.00 -53.00   0.50    2.14    --  -90.00  53.00  -7.00   50
  5  \w     74.00 106.00   0.50    2.14    --  111.50-106.00 122.00   64
  6  \w   -122.00 -79.00   0.50    0.54    --  -50.49-125.00 150.00   86
  7  \w   -121.00 -96.00   0.50    0.54    --  -50.49-125.00   0.00   50
  8  \w   -115.00 -81.00   0.50    0.54    --  -50.49-125.00  30.00   68
  9  \w   -122.00 -74.00   0.50    0.54    --  -50.49-125.00 -90.00   96
 10  \w     45.00  72.00   0.50    2.14    --  111.50 -45.00 120.00   54
 11  \w     40.00  65.00   0.50    2.14    --  111.50 -30.00 -90.00   50
 12  \w     40.00  65.00   0.50    2.14    --  111.50 -30.00 120.00   50
 13  \w     40.00  66.00   0.50    2.14    --  111.50 -30.00  30.00   52
 14  \w     40.00  65.00   0.50    2.14    --  111.50 -30.00 150.00   50
 15  \w     43.00  73.00   0.50    2.14    --  111.50 -45.00-120.00   60
 16  \w     72.00 112.00   0.50    2.14    --  111.50   0.00   0.00   80
 17  \w     40.00  65.00   0.50    2.14    --  111.50 -30.00  90.00   50
 18  \w     70.00 113.00   0.50    2.14    --  111.50   0.00  60.00   86
 19  \w     58.00 106.00   0.50    2.14    --  111.50 -94.00  60.00   96
 20  \w     40.00  65.00   0.50    2.14    --  111.50 -30.00  60.00   50
 21  \w     50.00 110.00   0.50    2.14    --  111.50 -15.00 150.00  120
 22  \w     40.00  65.00   0.50    2.14    --  111.50 -30.00   0.00   50
;
_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      -0.0590820000
_diffrn_orient_matrix_UB_12      0.1044841000
_diffrn_orient_matrix_UB_13      -0.0044606000
_diffrn_orient_matrix_UB_21      -0.1702960000
_diffrn_orient_matrix_UB_22      -0.0152555000
_diffrn_orient_matrix_UB_23      0.0261787000
_diffrn_orient_matrix_UB_31      0.1315117000
_diffrn_orient_matrix_UB_32      0.0270656000
_diffrn_orient_matrix_UB_33      0.0319400000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19330
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.561
_diffrn_reflns_theta_min         4.769
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59672
_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 whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_preparation       toluene
_exptl_crystal_recrystallization_method toluene
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0381P)^2^+12.8921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3283
_reflns_number_total             3852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02440k2.cif
_cod_data_source_block           gabha-c_auto
_cod_depositor_comments
'Adding full bibliography for 7717469--7717476.cif.'
_cod_database_code               7717472
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ga C H N O'
_shelx_estimated_absorpt_t_max   0.817
_shelx_estimated_absorpt_t_min   0.621
_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:
 C9(H9), C5(H5), C7(H7), C8(H8), C6(H6)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C), C13(H13A,H13B,H13C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_shelx_res_checksum              30243
_shelx_hkl_checksum              86972
_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 1.726
_oxdiff_exptl_absorpt_empirical_full_min 0.551