Spectroscopically labelled hydroxylamino-triazine (BHT) siderophores toward the quantification of iron(iii), vanadium(v) and uranium(vi) hard metal ions
Amoiridis, Angelos; Papanikolaou, Michael; Drouza, Chryssoula; Kabanos, Themistoklis A.; Keramidas, Anastasios D.; New Journal of Chemistry 48 (2024) 14884–14895; doi:10.1039/D4NJ02645D

data_7063374
_publ_section_title
;
 Spectroscopically labelled hydroxylamino-triazine (BHT) siderophores
 toward the quantification of iron(iii), vanadium(v) and uranium(vi) hard
 metal ions
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14884
_journal_page_last               14895
_journal_paper_doi               10.1039/D4NJ02645D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C17 H20 N6 Na O7 V'
_chemical_formula_sum            'C17 H20 N6 Na O7 V'
_chemical_formula_weight         494.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-07-18
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;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                79.5520(10)
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
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_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyP'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37003
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.718
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    4.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.435
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;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'intense orange'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0468P)^2^+0.4451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4000
_reflns_number_total             4044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02645d2.cif
_cod_data_source_block           4-v-cbht_cif
_cod_depositor_comments
'Adding full bibliography for 7063372--7063376.cif.'
_cod_database_code               7063374
_shelx_shelxl_version_number     2018/3
_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, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B,O5,H5A), O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C7(H7), C16(H16), C15(H15), C13(H13), C10(H10), C9(H9), C8(H8)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              81279
_shelx_hkl_checksum              77610
_olex2_submission_special_instructions 'No special instructions were received'