Over 260-fold enhancement of reverse intersystem crossing by a host-guest exciplex for a multiple resonance emitter toward efficient narrowband electroluminescence.
Wang, Zetian; Li, Ting; Song, Yongjun; Zhuang, Dajun; Yang, Sen; He, Lei; Chemical science 16 (2025) 21068–21078; doi:10.1039/d5sc05928c

data_1575964
_publ_section_title
;
 Over 260-fold enhancement of reverse intersystem crossing by a host-guest
 exciplex for a multiple resonance emitter toward efficient narrowband
 electroluminescence.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              21068
_journal_page_last               21078
_journal_paper_doi               10.1039/d5sc05928c
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C18 H11 N Se'
_chemical_formula_sum            'C18 H11 N Se'
_chemical_formula_weight         320.24
_chemical_name_common            IPSeZ
_chemical_name_systematic        IPSeZ
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-03-31 deposited with the CCDC.	2025-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3563(14)
_cell_length_b                   20.6009(17)
_cell_length_c                   7.9397(7)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    183.0
_cell_measurement_theta_max      60.23
_cell_measurement_theta_min      3.73
_cell_volume                     2675.3(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      183.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13997
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.281
_diffrn_reflns_theta_min         3.733
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1388 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.7769.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 1087 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(13)
_refine_ls_extinction_coef       0.0047(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0512P)^2^+0.9259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.913
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                2658
_reflns_number_total             2838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05928c2.cif
_cod_data_source_block           wzt
_cod_depositor_comments
'Adding full bibliography for 1575962--1575965.cif.'
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               1575964
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.642
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C003(H003), C007(H007), C008(H008), C00A(H00A), C00D(H00D), C00E(H00E),
 C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K)
;
_shelx_res_checksum              57880
_olex2_submission_special_instructions 'No special instructions were received'