An anti-thermal-quenching organic–inorganic hybrid manganese-based single-crystal scintillator for high-temperature X-ray imaging
Chen, Jing-Hua; Luo, Jian-Bin; He, Zi-Lin; Peng, Qing-Peng; Wei, Jun-Hua; Zhang, Zhi-Zhong; Guo, Xiu-Xian; Kuang, Dai-Bin; Chemical Science 16 (2025) 9375–9384; doi:10.1039/D4SC08499C

data_1575040
_publ_section_title
;
 An anti-thermal-quenching organic--inorganic hybrid manganese-based
 single-crystal scintillator for high-temperature X-ray imaging
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              9375
_journal_page_last               9384
_journal_paper_doi               10.1039/D4SC08499C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'Br4 Mn, C24 H30 N P'
_chemical_formula_sum            'C24 H30 Br4 Mn N P'
_chemical_formula_weight         738.04
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-30 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.809(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0431(5)
_cell_length_b                   11.9668(5)
_cell_length_c                   18.5423(6)
_cell_measurement_reflns_used    3902
_cell_measurement_temperature    302.99(10)
_cell_measurement_theta_max      24.2890
_cell_measurement_theta_min      3.3880
_cell_volume                     2842.81(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.922
_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     66.00 106.00   1.00   20.00    --    0.27  38.00 -90.00   40
  2  \w    -39.00 -13.00   1.00   20.00    --    0.27  77.00 120.00   26
  3  \w    -72.00 -21.00   1.00   20.00    --    0.27  38.00 -90.00   51
  4  \w    -15.00  34.00   1.00   20.00    --  -29.51 -99.00 -30.00   49
  5  \w     84.00 125.00   1.00   20.00    --   30.06  77.00  30.00   41
  6  \w    110.00 136.00   1.00   20.00    --   30.06  77.00 150.00   26
  7  \w    -24.00   3.00   1.00   20.00    --   30.06  77.00-120.00   27
  8  \w    -77.00  91.00   1.00   20.00    --   30.06 -57.00  30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0354558000
_diffrn_orient_matrix_UB_12      -0.0028463000
_diffrn_orient_matrix_UB_13      -0.0246422000
_diffrn_orient_matrix_UB_21      -0.0019704000
_diffrn_orient_matrix_UB_22      -0.0592051000
_diffrn_orient_matrix_UB_23      0.0010125000
_diffrn_orient_matrix_UB_31      -0.0424814000
_diffrn_orient_matrix_UB_32      0.0003371000
_diffrn_orient_matrix_UB_33      -0.0301333000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13452
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.912
_diffrn_reflns_theta_min         2.329
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           69.88
_exptl_absorpt_coefficient_mu    6.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0432P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3783
_reflns_number_total             6269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08499c2.cif
_cod_data_source_block           a24010901a0411_2_303_00_auto
_cod_database_code               1575040
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         CHNPMnBr
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00A(H00C,H00D), C00D(H00E,H00F), C00K(H00M,H00N)
1.b Aromatic/amide H refined with riding coordinates:
 C00E(H00G), C00F(H00H), C00G(H00I), C00H(H00J), C00I(H00K), C00J(H00L),
 C00L(H00O), C00M(H00P), C00N(H00Q), C00O(H00R), C00P(H00S), C00Q(H00T),
 C00R(H00U), C00S(H00V), C00T(H00W)
1.c Idealised Me refined as rotating group:
 C00U(H00X,H00Y,H), C00V(H00Z,HA,HB)
;
_shelx_res_checksum              51005
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.010
_oxdiff_exptl_absorpt_empirical_full_min 0.572