Aggregation favors singlet formation in TES-ADT triplet annihilator for photon upconversion.
Lekavičius, Justas; Radiunas, Edvinas; Kreiza, Gediminas; Jozeliūnaitė, Augustina; Orentas, Edvinas; Kazlauskas, Karolis; Chemical science 17 (2026) 6230–6237; doi:10.1039/d5sc07013a

data_1576966
_publ_section_title
;
 Aggregation favors singlet formation in TES-ADT triplet annihilator for
 photon upconversion.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              6230
_journal_page_last               6237
_journal_paper_doi               10.1039/d5sc07013a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C34 H38 S2 Si2'
_chemical_formula_sum            'C34 H38 S2 Si2'
_chemical_formula_weight         566.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-11
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_audit_update_record
;
2025-07-11 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                96.226(2)
_cell_angle_beta                 91.986(2)
_cell_angle_gamma                106.077(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9092(2)
_cell_length_b                   7.4194(2)
_cell_length_c                   16.6957(5)
_cell_measurement_reflns_used    4679
_cell_measurement_temperature    300.1(7)
_cell_measurement_theta_max      76.2890
_cell_measurement_theta_min      2.6540
_cell_volume                     815.66(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.1(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -14.00  11.00   0.50    4.23    --  -48.83  19.00 150.00   50
  2  \w   -105.00 -76.00   0.50    4.23    --  -48.83-125.00-150.00   58
  3  \w   -104.00 -73.00   0.50    4.23    --  -48.83-125.00 -30.00   62
  4  \w    -22.00   5.00   0.50    4.23    --   48.83 -19.00 -90.00   54
  5  \w    -22.00  14.00   0.50    4.23    --   48.83 -19.00   0.00   72
  6  \w    -21.00  18.00   0.50    4.23    --   48.83 -57.00-180.00   78
  7  \w    -19.00  16.00   0.50    4.23    --   48.83 -19.00 -60.00   70
  8  \w     20.00  63.00   0.50    4.23    --   48.83 -57.00-180.00   86
  9  \w    -21.00  14.00   0.50    4.23    --   48.83 -37.00  60.00   70
 10  \w    -11.00  16.00   0.50    4.23    --   48.83 -19.00  90.00   54
 11  \w     48.00  93.00   0.50    4.23    --   48.83-125.00 -30.00   90
 12  \w    -67.00 -42.00   0.50   16.92    -- -105.10  57.00 -90.00   50
 13  \w    -62.00 -37.00   0.50   16.92    -- -105.10  57.00-150.00   50
 14  \w   -132.00 -91.00   0.50   16.92    -- -105.10 -57.00-150.00   82
 15  \w    -71.00 -36.00   0.50   16.92    -- -105.10 125.00   0.00   70
 16  \w    -67.00 -37.00   0.50   16.92    -- -105.10  57.00  30.00   60
 17  \w   -129.00 -99.00   0.50   16.92    -- -105.10 -37.00-120.00   60
 18  \w   -124.00 -94.00   0.50   16.92    -- -105.10  77.00 -30.00   60
 19  \w   -177.00-135.00   0.50   16.92    -- -105.10 -37.00-120.00   84
 20  \w    -67.00 -42.00   0.50   16.92    -- -105.10  57.00 120.00   50
 21  \w   -142.00 -98.00   0.50   16.92    -- -105.10 -19.00 -90.00   88
 22  \w   -176.00-146.00   0.50   16.92    -- -105.10 -57.00-150.00   60
 23  \w    -65.00 -36.00   0.50   16.92    -- -105.10 125.00  60.00   58
 24  \w    -62.00 -36.00   0.50   16.92    -- -105.10  77.00 -30.00   52
 25  \w   -111.00 -75.00   0.50   16.92    -- -105.10 125.00  60.00   72
 26  \w    127.00 175.00   0.50   16.92    --  105.10  37.00 150.00   96
 27  \w     97.00 122.00   0.50   16.92    --  105.10  37.00 150.00   50
 28  \w     91.00 168.00   0.50   16.92    --  105.10  57.00  60.00  154
 29  \w     34.00  64.00   0.50   16.92    --  105.10 -57.00   0.00   60
 30  \w     72.00 106.00   0.50   16.92    --  105.10 -99.00-120.00   68
 31  \w     73.00 104.00   0.50   16.92    --  105.10 -99.00-180.00   62
 32  \w     40.00  67.00   0.50   16.92    --  105.10 -99.00-180.00   54
 33  \w     39.00 105.00   0.50   16.92    --  105.10 -99.00 -60.00  132
 34  \w    117.00 178.00   0.50   16.92    --  105.10  37.00 120.00  122
 35  \w     71.00 106.00   0.50   16.92    --  105.10 -99.00   0.00   70
 36  \w     39.00 110.00   0.50   16.92    --  105.10-125.00-180.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1702679000
_diffrn_orient_matrix_UB_12      -0.0495331000
_diffrn_orient_matrix_UB_13      -0.0469122000
_diffrn_orient_matrix_UB_21      0.0654457000
_diffrn_orient_matrix_UB_22      -0.0828408000
_diffrn_orient_matrix_UB_23      0.0736444000
_diffrn_orient_matrix_UB_31      -0.1442920000
_diffrn_orient_matrix_UB_32      -0.1951820000
_diffrn_orient_matrix_UB_33      -0.0321098000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7857
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.119
_diffrn_reflns_theta_min         2.668
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       plate
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.762
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3287
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.864
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.1122
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3878
_refine_ls_wR_factor_ref         0.3991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2862
_reflns_number_total             3287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07013a2.cif
_cod_data_source_block           tesadt_tol_rt_auto
_cod_database_code               1576966
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H Si S'
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.448
_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. Uiso/Uaniso restraints and constraints
C7: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C14(H14A,H14B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C8(H8), C9(H9)
4.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              52029
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.483
_oxdiff_exptl_absorpt_empirical_full_min 0.615