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_1576816
_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         'C36 H28 N2 S'
_chemical_formula_sum            'C36 H30 N2 S'
_chemical_formula_weight         522.68
_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             2025-10-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-03 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                107.883(4)
_cell_angle_beta                 93.526(4)
_cell_angle_gamma                102.120(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9366(5)
_cell_length_b                   11.8199(6)
_cell_length_c                   13.6415(6)
_cell_measurement_reflns_used    6335
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5630
_cell_measurement_theta_min      2.7450
_cell_volume                     1328.42(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.832
_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    -43.00 -17.00   0.50    4.00    --   -9.40  52.00  55.00   52
  2  \w    -85.00 -55.00   0.50    4.00    --   -9.40  52.00  55.00   60
  3  \w     62.00  88.00   0.50    4.00    --    5.00  52.00  55.00   52
  4  \w    -52.00   6.00   0.50    4.00    --    5.00  52.00  55.00  116
  5  \w    -99.00  80.00   0.50    4.00    --   -9.40  55.00-120.00  358
  6  \w    -33.00  80.00   0.50    4.00    --   -9.40  55.00 -60.00  226
  7  \w      1.00  37.00   0.50    4.00    --   -9.40  55.00   0.00   72
  8  \w    -79.00 -48.00   0.50    4.00    --   -9.40  55.00   0.00   62
  9  \w    -98.00 -40.00   0.50    4.00    --   -9.40  55.00 -60.00  116
 10  \w    -14.00  80.00   0.50    4.00    --   -9.40  55.00  90.00  188
 11  \w     -3.00  22.00   0.50    4.00    --   -9.40  43.00  30.00   50
 12  \w     55.00  80.00   0.50    4.00    --   -9.40  52.00  55.00   50
;
_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      0.0481198000
_diffrn_orient_matrix_UB_12      0.0149893000
_diffrn_orient_matrix_UB_13      -0.0358845000
_diffrn_orient_matrix_UB_21      0.0031659000
_diffrn_orient_matrix_UB_22      0.0629801000
_diffrn_orient_matrix_UB_23      0.0242324000
_diffrn_orient_matrix_UB_31      0.0662399000
_diffrn_orient_matrix_UB_32      0.0054623000
_diffrn_orient_matrix_UB_33      0.0341451000
_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  0.1002
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23344
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.567
_diffrn_reflns_theta_min         2.627
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23501
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0064(19)
_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   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0901
_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^)+(0.0738P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4171
_reflns_number_total             6209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00159a2.cif
_cod_data_source_block           zjq
_cod_depositor_comments
'Adding full bibliography for 1576813--1576816.cif.'
_cod_database_code               1576816
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C00F(H00F), C00I(H00I), C00J(H00J), C00M(H00M),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C011(H011), C012(H012), C013(H013)
2.b Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C00Y(H00D,H00E,H00G), C00Z(H00H,H00K,H00L), C010(H01A,
 H01B,H01C)
;
_shelx_res_checksum              35114
_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 7.708
_oxdiff_exptl_absorpt_empirical_full_min 0.507