Color-Tunable Hot-Exciton Organic Glassy Supramolecular Scintillators Enabled by Host-Guest Co-Melting
Ye, Yuan-Ji; Wei, Xiang-Long; Yang, Xi; Chen, Yu-Dong; Weng, Mingcen; Chen, Hong-Ming; Lin, Mei-Jin; Chemical Science  (2026) –; doi:10.1039/D6SC00159A

data_1576815
_publ_section_title
;
 Color-tunable hot-exciton organic glassy supramolecular scintillators
 enabled by host-guest co-melting.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              9297
_journal_page_last               9310
_journal_paper_doi               10.1039/d6sc00159a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         '0.5(C24 H17 F2 N)'
_chemical_formula_sum            'C12 H8.5 F N0.5'
_chemical_formula_weight         178.69
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-29
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-29 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.509(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.963(2)
_cell_length_b                   8.3017(12)
_cell_length_c                   16.541(3)
_cell_measurement_reflns_used    1919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3710
_cell_measurement_theta_min      2.6710
_cell_volume                     1818.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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    -89.00 -63.00   0.50    5.00    --   -9.40  21.00  60.00   52
  2  \w    -33.00  -7.00   0.50    5.00    --   -9.40  43.00 -60.00   52
  3  \w     16.00  80.00   0.50    5.00    --   -9.40  43.00 -60.00  128
  4  \w    -99.00  80.00   0.50    5.00    --   -9.40  55.00-180.00  358
  5  \w    -25.00  37.50   0.50    5.00    --   -9.40  21.00  60.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0306916000
_diffrn_orient_matrix_UB_12      -0.0268565000
_diffrn_orient_matrix_UB_13      -0.0406916000
_diffrn_orient_matrix_UB_21      -0.0438778000
_diffrn_orient_matrix_UB_22      0.0148062000
_diffrn_orient_matrix_UB_23      0.0117229000
_diffrn_orient_matrix_UB_31      -0.0021554000
_diffrn_orient_matrix_UB_32      0.0796651000
_diffrn_orient_matrix_UB_33      -0.0159109000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14213
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.306
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
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    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.2648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1979
_reflns_number_total             3172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00159a2.cif
_cod_data_source_block           tpa-h
_cod_depositor_comments
'Adding full bibliography for 1576813--1576816.cif.'
_cod_original_formula_sum        'C12 H8.50 F N0.50'
_cod_database_code               1576815
_shelx_shelxl_version_number     2019/3
_diffrn_oxdiff_ac3_digest_hkl    019fc4ab68e8061f88a3e3768a6f8c7541818f
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C003-C007 \\sim C003-C0
 with sigma of 0.02
 C007-C00G \\sim C0-C2
 with sigma of 0.02
 C007-C00L \\sim C0-C1
 with sigma of 0.02
 C00G-C00K \\sim C2-C3
 with sigma of 0.02
 C00G-F00Q \\sim C2-F00R
 with sigma of 0.02
 C00K-C00R \\sim C3-C00S
 with sigma of 0.02
 C00L-C00P \\sim C1-C00Q
 with sigma of 0.02
 C00P-C00R \\sim C00Q-C00S
 with sigma of 0.02
 C00P-F00S \\sim C00Q-F00T
 with sigma of 0.02
 C003-C00G \\sim C003-C2
 with sigma of 0.04
 C003-C00L \\sim C003-C1
 with sigma of 0.04
 C007-C00K \\sim C0-C3
 with sigma of 0.04
 C007-C00P \\sim C0-C00Q
 with sigma of 0.04
 C007-F00Q \\sim C0-F00R
 with sigma of 0.04
 C00G-C00L \\sim C2-C1
 with sigma of 0.04
 C00G-C00R \\sim C2-C00S
 with sigma of 0.04
 C00K-C00P \\sim C3-C00Q
 with sigma of 0.04
 C00K-F00Q \\sim C3-F00R
 with sigma of 0.04
 C00L-C00R \\sim C1-C00S
 with sigma of 0.04
 C00L-F00S \\sim C1-F00T
 with sigma of 0.04
 C00R-F00S \\sim C00S-F00T
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C00L) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C007, C00G, C00K, C00L, C00P, F00Q, C00R, F00S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0, C2, C3, C1, C00Q, F00R, C00S, F00T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C0)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C00S)=Sof(H00S)=Sof(C00Q)=
 Sof(F00T)=Sof(F00R)=1-FVAR(1)
 Sof(C007)=Sof(C00G)=Sof(C00K)=Sof(H00K)=Sof(C00L)=Sof(H00L)=Sof(C00P)=
 Sof(F00Q)=Sof(C00R)=Sof(H00R)=Sof(F00S)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C),
 C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00R(H00R), C1(H1), C3(H3),
 C00S(H00S)
;
_shelx_res_checksum              87868
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.826