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_1575965
_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         'C36 H22 N2 O'
_chemical_formula_sum            'C36 H22 N2 O'
_chemical_formula_weight         498.55
_chemical_name_common            CAZ-Ph-IPXZ
_chemical_name_systematic        CAZ-Ph-IPXZ
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-03-31
_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                 97.653(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.257(4)
_cell_length_b                   7.2429(7)
_cell_length_c                   20.523(2)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.282
_cell_measurement_theta_min      5.439
_cell_volume                     4899.5(9)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.982
_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  0.0421
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45739
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.311
_diffrn_reflns_theta_min         5.440
_diffrn_source_current           2.86
_diffrn_source_power             0.200057
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1084 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.7623.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0573P)^2^+2.9733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6974
_reflns_number_total             7228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05928c2.cif
_cod_data_source_block           shu
_cod_depositor_comments
'Adding full bibliography for 1575962--1575965.cif.'
_cod_original_cell_volume        4899.6(8)
_cod_database_code               1575965
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.961
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36)
;
_shelx_res_checksum              82385
_olex2_submission_special_instructions 'No special instructions were received'