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_1576814
_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         '0.14(C26 H16 Br4)'
_chemical_formula_sum            'C3.71 H2.29 Br0.57 Cl0.02 O0.02'
_chemical_formula_weight         93.49
_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
_audit_creation_date             2024-12-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-03-29 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.100(4)
_cell_angle_gamma                90
_cell_formula_units_Z            56
_cell_length_a                   20.506(3)
_cell_length_b                   9.8900(13)
_cell_length_c                   24.230(4)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.22
_cell_volume                     4913.0(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            89526
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         1.987
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.578
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4731
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0972 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.6349.
The \l/2 correction factor is Not present.
;
_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    1.770
_exptl_crystal_description       block
_exptl_crystal_F_000             2521
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0800P)^2^+15.4673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4611
_reflns_number_total             8698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00159a2.cif
_cod_data_source_block           mo_t_0m_sq
_cod_depositor_comments
'Adding full bibliography for 1576813--1576816.cif.'
_cod_original_cell_volume        4912.9(12)
_cod_database_code               1576814
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00L(H00L), C00O(H00O), C00P(H00P), C00Q(H00Q), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C017(H017),
 C018(H018), C019(H019), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O)
;
_shelx_res_checksum              1068
_shelx_fab_checksum              58894
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'