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_1576807
_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         'C26 H14 N6 Na, C12 H21 S Si2'
_chemical_formula_sum            'C38 H35 N6 Na S Si2'
_chemical_formula_weight         686.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2gt0p0
_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                 92.8040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9815(3)
_cell_length_b                   13.4030(3)
_cell_length_c                   20.4053(4)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      70.050
_cell_measurement_theta_min      3.947
_cell_volume                     4092.42(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62124
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.145
_diffrn_reflns_theta_min         2.953
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1063 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8704.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_preparation       'Crystallization from THF solution'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00102(12)
_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   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7763
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0793P)^2^+11.4583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5654
_reflns_number_total             7763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08432f2.cif
_cod_data_source_block           work_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1576806--1576807.cif.'
_cod_database_code               1576807
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.842
_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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. Restrained distances
 C32-C31 = C29-C28 = C28-C27
 1.37 with sigma of 0.02
 C32-C27
 1.38 with sigma of 0.02
 C31-C30 = C30-C29
 1.36 with sigma of 0.02
 C32-C28
 2.38 with sigma of 0.04
 C31-C29
 2.36 with sigma of 0.04
 C32-C30 = C30-C28 = C29-C27
 2.37 with sigma of 0.04
 C32-C31 \\sim C31-C30 \\sim C30-C29 \\sim C29-C28 \\sim C28-C27 \\sim C27-C32
 with sigma of 0.02
 C32-C28 \\sim C32-C30 \\sim C28-C30 \\sim C29-C31 \\sim C29-C27 \\sim C27-C31
 with sigma of 0.04
 Si2-C34 \\sim Si1A-C34A
 with sigma of 0.02
 Si2-C35 \\sim Si1A-C33A
 with sigma of 0.02
 Si2-C28 \\sim Si1A-C32A
 with sigma of 0.02
 C31-C29 \\sim C29A-C31A
 with sigma of 0.04
 C37-C32 \\sim C37A-C28A
 with sigma of 0.04
 Si1-C36 \\sim Si2A-C38A
 with sigma of 0.02
 Si1-C37 \\sim Si2A-C37A
 with sigma of 0.02
 Si1-C38 \\sim Si2A-C36A
 with sigma of 0.02
 Si1-C32 \\sim Si2A-C28A
 with sigma of 0.02
 S1-C27 \\sim S1A-C27A
 with sigma of 0.02
 C36-C37 \\sim C38A-C37A
 with sigma of 0.04
 C34-C28 \\sim C34A-C32A
 with sigma of 0.04
 Si2-C33 \\sim Si1A-C35A
 with sigma of 0.02
 C36-C32 \\sim C38A-C28A
 with sigma of 0.04
 C32-C30 \\sim C28A-C30A
 with sigma of 0.04
 C32-C31 \\sim C28A-C29A
 with sigma of 0.02
 C32-C27 \\sim C28A-C27A
 with sigma of 0.02
 C29-C27 \\sim C31A-C27A
 with sigma of 0.04
 C31-C30 \\sim C29A-C30A
 with sigma of 0.02
 C30-C29 \\sim C30A-C31A
 with sigma of 0.02
 C34-C33 \\sim C34A-C35A
 with sigma of 0.04
 C29-C28 \\sim C31A-C32A
 with sigma of 0.02
 C36-C38 \\sim C38A-C36A
 with sigma of 0.04
 C28-C27 \\sim C32A-C27A
 with sigma of 0.02
 C33-C28 \\sim C35A-C32A
 with sigma of 0.04
 C37-C38 \\sim C37A-C36A
 with sigma of 0.04
 C38-C32 \\sim C36A-C28A
 with sigma of 0.04
 C32-C28 \\sim C28A-C32A
 with sigma of 0.04
 S1-C32 \\sim S1A-C28A
 with sigma of 0.04
 S1-C28 \\sim S1A-C32A
 with sigma of 0.04
 C31-C27 \\sim C29A-C27A
 with sigma of 0.04
 Si2-C29 \\sim Si1A-C31A
 with sigma of 0.04
 Si2-C27 \\sim Si1A-C27A
 with sigma of 0.04
 C30-C28 \\sim C30A-C32A
 with sigma of 0.04
 Si1-C31 \\sim Si2A-C29A
 with sigma of 0.04
 Si1-C27 \\sim Si2A-C27A
 with sigma of 0.04
 C35-C34 \\sim C33A-C34A
 with sigma of 0.04
 C35-C33 \\sim C33A-C35A
 with sigma of 0.04
 C35-C28 \\sim C33A-C32A
 with sigma of 0.04
3. Restrained planarity
 C27, C28, C29, C30, C31, C32
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C33A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C38) = Uanis(C37A)
Uanis(C31A) = Uanis(C32A)
Uanis(C29A) = Uanis(C30A)
5. Rigid body (RIGU) restrains
 C27, C28, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C27(0.7) C27A(0.3) C28(0.7) C28A(0.3) C29(0.7) H29(0.7) C29A(0.3)
 H29A(0.3) C30(0.7) H30(0.7) C30A(0.3) H30A(0.3) C31(0.7) H31(0.7) C31A(0.3)
 H31A(0.3) C32(0.7) C32A(0.3) C33(0.7) H33A(0.7) H33B(0.7) H33C(0.7) C33A(0.3)
 H33D(0.3) H33E(0.3) H33F(0.3) C34(0.7) H34A(0.7) H34B(0.7) H34C(0.7) C34A(0.3)
 H34D(0.3) H34E(0.3) H34F(0.3) C35(0.7) H35A(0.7) H35B(0.7) H35C(0.7) C35A(0.3)
 H35D(0.3) H35E(0.3) H35F(0.3) C36(0.7) H36A(0.7) H36B(0.7) H36C(0.7) C36A(0.3)
 H36D(0.3) H36E(0.3) H36F(0.3) C37(0.7) H37A(0.7) H37B(0.7) H37C(0.7) C37A(0.3)
 H37D(0.3) H37E(0.3) H37F(0.3) C38(0.7) H38A(0.7) H38B(0.7) H38C(0.7) C38A(0.3)
 H38D(0.3) H38E(0.3) H38F(0.3) S1(0.7) S1A(0.3) Si1(0.7) Si1A(0.3) Si2(0.7)
 Si2A(0.3)
7.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C22(H22), C23(H23), C24(H24), C29(H29),
 C29A(H29A), C30(H30), C30A(H30A), C31(H31), C31A(H31A)
7.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F), C34(H34A,H34B,H34C), C34A(H34D,
 H34E,H34F), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F), C36(H36A,H36B,H36C),
 C36A(H36D,H36E,H36F), C37(H37A,H37B,H37C), C37A(H37D,H37E,H37F), C38(H38A,H38B,
 H38C), C38A(H38D,H38E,H38F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'