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#$Date: 2025-04-05 05:56:02 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298884 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717471.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717471
loop_
_publ_author_name
'Duffin, Rebekah N.'
'Kelderman, Jenisi T. A.'
'Herdman, Megan E.'
'Andrews, Philip C.'
_publ_section_title
;
 Highly selective organo-gallium hydroxamate mediated inhibition of
 antibiotic resistant Klebsiella pneumoniae.
;
_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         'C39 H30 Ga N3 O6'
_chemical_formula_sum            'C39 H30 Ga N3 O6'
_chemical_formula_weight         706.38
_chemical_name_systematic        'Gallium tris-N-benzyl-N-phenylhydroxamate'
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-11-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-02-07 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.3905(2)
_cell_length_b                   13.3905(2)
_cell_length_c                   10.3009(3)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.6320
_cell_measurement_theta_min      3.8050
_cell_volume                     1599.56(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22506
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.912
_diffrn_reflns_theta_min         3.812
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.032
_refine_diff_density_max         2.388
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1141
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0532
_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/[σ²(Fo²)+(0.0881P)²+2.2510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1066
_reflns_number_total             1141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02440k2.cif
_cod_data_source_block           MX45_21
_cod_depositor_comments
'Adding full bibliography for 7717469--7717476.cif.'
_cod_original_cell_volume        1599.56(7)
_cod_database_code               7717471
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
2. Others
 Fixed Sof: N2(0.5) C2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.000000 0.000000 0.250000 0.0284(3) Uani 1 6 d S T P A .
O1 O 0.13993(15) 0.08335(15) 0.3573(2) 0.0326(5) Uani 1 1 d . . . . .
N2 N 0.2135(11) 0.1847(12) 0.2918(9) 0.0149(16) Uani 0.5 1 d . U P A 2
C2 C 0.2151(17) 0.1832(17) 0.3227(12) 0.025(3) Uani 0.5 1 d . U P A 1
C3 C 0.3220(2) 0.2513(2) 0.3738(2) 0.0252(5) Uani 1 1 d . . . . .
C4 C 0.4272(2) 0.3035(2) 0.3089(2) 0.0254(5) Uani 1 1 d . . . . .
H4 H 0.429896 0.296118 0.217457 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5282(2) 0.3665(2) 0.3793(3) 0.0295(6) Uani 1 1 d . . . . .
H5 H 0.600333 0.402805 0.335495 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5250(2) 0.3770(2) 0.5122(3) 0.0342(6) Uani 1 1 d . . . . .
H6 H 0.594288 0.420944 0.559864 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4197(3) 0.3228(3) 0.5755(3) 0.0369(6) Uani 1 1 d . . . . .
H7 H 0.417368 0.329329 0.667133 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3180(2) 0.2593(2) 0.5077(3) 0.0331(6) Uani 1 1 d . . . . .
H8 H 0.246306 0.221583 0.552261 0.040 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ga1 O1 91.64(8) 5 4 ?
O1 Ga1 O1 96.28(12) 6 2 ?
O1 Ga1 O1 81.38(10) 6 . ?
O1 Ga1 O1 91.64(8) 5 6 ?
O1 Ga1 O1 169.57(10) 5 . ?
O1 Ga1 O1 91.64(8) 4 6 ?
O1 Ga1 O1 91.63(8) 2 . ?
O1 Ga1 O1 96.28(12) 5 3 ?
O1 Ga1 O1 91.64(8) 3 2 ?
O1 Ga1 O1 81.38(10) 4 3 ?
O1 Ga1 O1 96.28(12) 4 . ?
O1 Ga1 O1 169.56(10) 6 3 ?
O1 Ga1 O1 91.63(8) 3 . ?
O1 Ga1 O1 81.38(10) 5 2 ?
O1 Ga1 O1 169.56(10) 4 2 ?
N2 O1 Ga1 106.9(5) . . ?
C2 O1 Ga1 118.1(8) . . ?
O1 N2 C3 107.8(8) . . ?
N2 N2 O1 121.7(7) 6 . ?
N2 N2 C3 129.3(6) 6 . ?
O1 C2 C2 110.8(7) . 6 ?
O1 C2 C3 128.1(15) . . ?
C3 C2 C2 119.5(6) . 6 ?
C2 C3 C4 127.8(7) . . ?
C2 C3 C8 111.6(6) . . ?
C4 C3 N2 117.2(5) . . ?
C8 C3 N2 122.3(5) . . ?
C8 C3 C4 120.5(2) . . ?
C5 C4 C3 119.3(2) . . ?
C6 C5 C4 120.6(2) . . ?
C5 C6 C7 119.3(2) . . ?
C8 C7 C6 121.1(3) . . ?
C7 C8 C3 119.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O1 1.9715(18) 5 ?
Ga1 O1 1.9715(18) . ?
Ga1 O1 1.9715(18) 2 ?
Ga1 O1 1.9715(18) 4 ?
Ga1 O1 1.9715(18) 6 ?
Ga1 O1 1.9715(18) 3 ?
O1 N2 1.389(12) . ?
O1 C2 1.257(18) . ?
N2 N2 1.09(3) 6 ?
N2 C3 1.524(12) . ?
C2 C2 1.67(3) 6 ?
C2 C3 1.361(18) . ?
C3 C4 1.391(3) . ?
C3 C8 1.387(4) . ?
C4 C5 1.388(3) . ?
C5 C6 1.379(4) . ?
C6 C7 1.384(4) . ?
C7 C8 1.381(4) . ?
