Azone as a Green Extractant for Selective Uranium Recovery over Thorium: Extraction Behavior, Coordination Mechanism, and Comparison with TBP
Liang, Yuyu; Liu, Bijun; Li, Xiang; Zhao, Shufeng; Zhou, Qingye; Yuan, Chenchen; Huang, Zeng; Tu, Jun; Li, Xingliang; Dalton Transactions  (2026) –; doi:10.1039/D6DT00087H

data_7720770
_publ_section_title
;
 Azone as a green extractant for selective uranium recovery over thorium:
 extraction behavior, coordination mechanism, and comparison with TBP.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6719
_journal_page_last               6729
_journal_paper_doi               10.1039/d6dt00087h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C36 H70 N4 O10 U'
_chemical_formula_sum            'C36 H70 N4 O10 U'
_chemical_formula_weight         956.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-12-01 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                86.151(2)
_cell_angle_beta                 83.807(2)
_cell_angle_gamma                63.172(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9239(4)
_cell_length_b                   9.5530(5)
_cell_length_c                   28.1668(13)
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      79.14
_cell_measurement_theta_min      5.39
_cell_volume                     2129.80(18)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            75211
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.436
_diffrn_reflns_theta_min         3.157
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.176
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.4016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1257 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.5324.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.387
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00060(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+3.9041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8852
_reflns_number_total             9087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00087h1.cif
_cod_data_source_block           cu_240106zh_zhcz239680_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7720770.cif.
;
_cod_database_code               7720770
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.433
_shelx_estimated_absorpt_t_min   0.347
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C20(H20A,H20B), C23(H23A,H23B), C24(H24A,H24B), C21(H21A,
 H21B), C25(H25A,H25B), C2(H2A,H2B), C7(H7A,H7B), C33(H33A,H33B), C35(H35A,
 H35B), C6(H6A,H6B), C26(H26A,H26B), C31(H31A,H31B), C8(H8A,H8B), C4(H4A,H4B),
 C27(H27A,H27B), C29(H29A,H29B), C9(H9A,H9B), C13(H13A,H13B), C11(H11A,H11B),
 C32(H32A,H32B), C28(H28A,H28B), C30(H30A,H30B), C3(H3A,H3B), C15(H15A,H15B),
 C34(H34A,H34B), C17(H17A,H17B), C12(H12A,H12B), C5(H5A,H5B), C16(H16A,H16B),
 C14(H14A,H14B), C10(H10A,H10B)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              44653
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU