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_7717469
_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 O5'
_chemical_formula_sum            'C27 H23 Ga N2 O5'
_chemical_formula_weight         525.19
_chemical_name_systematic
'Gallium mono-methoxy bis-N-benzyl-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             2021-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-07 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.511(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5325(5)
_cell_length_b                   20.4336(8)
_cell_length_c                   11.6318(6)
_cell_measurement_reflns_used    4930
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      32.2920
_cell_measurement_theta_min      3.4680
_cell_volume                     2498.7(2)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_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 0.995
_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    -60.00  22.00   0.50   28.00    --    9.06 -16.00 138.00  164
  2  \w      4.00  29.00   0.50   28.00    --    9.06  16.00 -52.00   50
  3  \w    -22.00  25.00   0.50   28.00    --   -8.90 -99.00 -60.00   94
  4  \w    -23.00   5.00   0.50   28.00    --   -8.90 -99.00  30.00   56
  5  \w    -16.00  55.00   0.50   28.00    --   -8.90  38.00 -60.00  142
  6  \w    -64.00  22.00   0.50   28.00    --    9.06 -38.00  60.00  172
;
_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      -0.0614951000
_diffrn_orient_matrix_UB_12      -0.0056197000
_diffrn_orient_matrix_UB_13      -0.0263397000
_diffrn_orient_matrix_UB_21      0.0270099000
_diffrn_orient_matrix_UB_22      -0.0050191000
_diffrn_orient_matrix_UB_23      -0.0537951000
_diffrn_orient_matrix_UB_31      0.0061659000
_diffrn_orient_matrix_UB_32      -0.0338548000
_diffrn_orient_matrix_UB_33      0.0123496000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21381
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.989
_diffrn_reflns_theta_min         3.351
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18657
_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    1.396
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+11.9550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3600
_reflns_number_total             4875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02440k2.cif
_cod_data_source_block           jk_a5m_auto
_cod_depositor_comments
'Adding full bibliography for 7717469--7717476.cif.'
_cod_database_code               7717469
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Ga C H N O'
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.796
_diffrn_oxdiff_digest_frames
;
01d351d4e2b5f85ef6d1db466844aa179900678fb6c
;
_diffrn_oxdiff_digest_hkl
;
015ca5d80f69501c46b6462c8fa5d137394fd8
;
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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:
 C6(H6), C22(H22), C23(H23), C2(H2), C5(H5), C4(H4), C11(H11), C24(H24),
 C10(H10), C3(H3), C15(H15), C26(H26), C19(H19), C9(H9), C13(H13), C16(H16),
 C12(H12), C17(H17), C25(H25), C18(H18)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_shelx_res_checksum              7249
_shelx_hkl_checksum              56919
_shelx_fab_checksum              48395
_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 3.069
_oxdiff_exptl_absorpt_empirical_full_min 0.392