A uranyl-based luminescent dosimeter for ultralow-dose tracking of UV and X-ray radiation
Gu, Qinyan; Lei, Ji; Deng, Wenjie; Zhang, Heyao; Zhang, Zhi-Hui; Lu, Huangjie; Hu, Baowei; Xie, Jian; Chemical Communications 61 (2025) 9322–9325; doi:10.1039/D5CC02216A

data_7134574
_publ_section_title
;
 A uranyl-based luminescent dosimeter for ultralow-dose tracking of UV and
 X-ray radiation
;
_journal_issue                   51
_journal_name_full               'Chemical Communications'
_journal_page_first              9322
_journal_page_last               9325
_journal_paper_doi               10.1039/D5CC02216A
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C3 H O8 U, C2 H5 N'
_chemical_formula_sum            'C5 H6 N O8 U'
_chemical_formula_weight         446.134
_chemical_name_common            'Uranyl oxalate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2025-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-04-19 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.301(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.109(3)
_cell_length_b                   16.627(7)
_cell_length_c                   8.964(4)
_cell_measurement_reflns_used    6912
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.45
_cell_volume                     909.8(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9933
_diffrn_measured_fraction_theta_max 0.9924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.9933
_diffrn_reflns_Laue_measured_fraction_max 0.9924
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16322
_diffrn_reflns_point_group_measured_fraction_full 0.9933
_diffrn_reflns_point_group_measured_fraction_max 0.9924
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         2.45
_diffrn_source_current           42.0
_diffrn_source_power             1.89
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.877
_exptl_absorpt_correction_T_max  0.489
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellowish
_exptl_crystal_density_diffrn    3.257
_exptl_crystal_description       Blcok
_exptl_crystal_F_000             758.255
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.0220
_refine_diff_density_min         -1.9399
_refine_diff_density_rms         0.5403
_refine_ls_d_res_high            0.7656
_refine_ls_d_res_low             8.3137
_refine_ls_goodness_of_fit_ref   1.0222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    7
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.0211
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          -0.0053
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0654
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -7
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -5
_reflns_number_gt                1718
_reflns_number_total             2101
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5cc02216a2.cif
_cod_data_source_block           Ubefore
_cod_depositor_comments
'Adding full bibliography for 7134574--7134575.cif.'
_cod_original_cell_volume        909.7(7)
_cod_database_code               7134574
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2. Restrained distances
 N1-H1
 0.97 with sigma of 0.02
 H6-O6
 0.97 with sigma of 0.02
 O6-H6
 0.97 with sigma of 0.02
 H6-N1
 1.75 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C5(H5a,H5b)
;
_olex2_submission_special_instructions 'No special instructions were received'