Sodium-based donor-acceptor assemblies featuring thermally activated delayed fluorescence enabled by highly efficient through-space charge transfer.
Mrózek, Ondřej; Heil, Tabea; Hanzl, Lukáš; Belyaev, Andrey; Sen, Indranil; Pilch, Patrick; Wang, Zhe; Steffen, Andreas; Chemical science 17 (2026) 4803–4813; doi:10.1039/d5sc08432f

data_1576806
_publ_section_title
;
 Sodium-based donor-acceptor assemblies featuring thermally activated
 delayed fluorescence enabled by highly efficient through-space charge
 transfer.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              4803
_journal_page_last               4813
_journal_paper_doi               10.1039/d5sc08432f
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C29 H36 N3 Na O S Si2, 0.2(C5 H10)'
_chemical_formula_sum            'C30 H38 N3 Na O S Si2'
_chemical_formula_weight         567.86
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2gt0nz
_audit_creation_date             2023-08-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2023-08-11 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.568(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0634(4)
_cell_length_b                   18.5248(7)
_cell_length_c                   16.7331(7)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.29
_cell_volume                     3333.7(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 HPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'CMOS Photon 100'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30978
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.291
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1017 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.9363.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_preparation
'Crystallized via gas diffusion of pentane into a THF solution of Na1D'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0788P)^2^+2.7471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5861
_reflns_number_total             6514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08432f2.cif
_cod_data_source_block           work
_cod_depositor_comments
'Adding full bibliography for 1576806--1576807.cif.'
_cod_database_code               1576806
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.978
_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C26 = O1-C27
 1.44 with sigma of 0.02
 C26-C29 = C28-C27
 1.53 with sigma of 0.02
 C29-C28
 1.54 with sigma of 0.02
 C34-C33 = C33-C32 = C32-C31 = C31-C30
 1.52 with sigma of 0.02
 O1-C29 = O1-C28 = C26-C28 = C29-C27
 2.38 with sigma of 0.04
 C34-C32 = C33-C31 = C32-C30
 2.54 with sigma of 0.04
 O1-C29 \\sim O1-C28
 with sigma of 0.04
 C26-C29 \\sim C29-C28 \\sim C28-C27
 with sigma of 0.02
 O1-C26 \\sim O1-C27
 with sigma of 0.02
 C29-C27 \\sim C26-C28
 with sigma of 0.04
 C34-C33 \\sim C33-C32 \\sim C32-C31 \\sim C31-C30
 with sigma of 0.02
 C34-C32 \\sim C32-C30 \\sim C33-C31
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C26 \\sim C27 \\sim C28 \\sim C29 \\sim O1: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C32) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.002
4. Rigid body (RIGU) restrains
 C26, C27, C28, C29, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C30(0.2) H30A(0.2) H30B(0.2) H30C(0.2) C31(0.2) H31(0.2) C32(0.2)
 H32(0.2) C33(0.2) H33B(0.2) H33A(0.2) C34(0.2) H34A(0.2) H34B(0.2) H34C(0.2)
6.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C33(H33B,H33A)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C17(H17), C21(H21),
 C22(H22), C23(H23), C31(H31), C32(H32)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C34(H34A,H34B,
 H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'