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_1575046
_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         '2(Br), C24 H30 N P'
_chemical_formula_sum            'C24 H29.5 Br2 N P'
_chemical_formula_weight         522.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-23 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.431(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.4156(19)
_cell_length_b                   14.9303(8)
_cell_length_c                   11.6527(7)
_cell_measurement_reflns_used    6008
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      29.0580
_cell_measurement_theta_min      2.9110
_cell_volume                     4675.1(5)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(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 0.999
_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     26.00  52.00   1.00   50.00    --   19.90 -77.00   0.00   26
  2  \w     -5.00  91.00   1.00   50.00    --   19.90  38.00-120.00   96
  3  \w     12.00  46.00   1.00   50.00    --   19.90 -72.00  89.00   34
  4  \w    -17.00  47.00   1.00   50.00    --   19.90 -57.00  30.00   64
  5  \w    -29.00  21.00   1.00   50.00    --   19.90 -77.00   0.00   50
;
_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      -0.0007780000
_diffrn_orient_matrix_UB_12      -0.0345594000
_diffrn_orient_matrix_UB_13      -0.0420768000
_diffrn_orient_matrix_UB_21      0.0224754000
_diffrn_orient_matrix_UB_22      0.0161770000
_diffrn_orient_matrix_UB_23      -0.0137979000
_diffrn_orient_matrix_UB_31      0.0138258000
_diffrn_orient_matrix_UB_32      -0.0282770000
_diffrn_orient_matrix_UB_33      0.0435505000
_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  0.0582
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.480
_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    3.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50276
_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    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         10305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0338P)^2^+0.8890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7069
_reflns_number_total             10305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08499c2.cif
_cod_data_source_block           a24031104a0084_auto
_cod_original_formula_sum        'C24 H29.50 Br2 N P'
_cod_database_code               1575046
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         CHPBrN
_chemical_oxdiff_usercomment     1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N007(H007)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00l,H00m), C00M(H00n,H00r), C00N(H00a,H00b), C00R(H00s,H00w), C00X(H00c,
 H00d), C00Z(H00z,H), C012(H01a,H01b), C019(H01c,H01d)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00O(H00O), C00P(H00P), C00Q(H00Q), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00x), C00Y(H00Y), C010(H010), C011(H011), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C01A(H01k),
 C01B(H01l), C01C(H01m), C01D(H01n), C01E(H01o), C01F(H01p), C01G(H01q)
2.d Idealised Me refined as rotating group:
 C01H(H01e,H01f,H01g), C01I(H01h,H01i,H01j), C01J(H01r,H01s,H01t), C01K(H01u,
 H01v,H01w)
;
_shelx_res_checksum              88016
_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 1.771
_oxdiff_exptl_absorpt_empirical_full_min 0.597