Long-persistent luminescence by host-guest Förster resonance energy transfer.
Sun, Hui-Li; Zhang, Qiang-Sheng; Wang, Zhong-Hao; Huang, Yan-Ting; Pan, Mei; Chemical science 15 (2024) 17600–17607; doi:10.1039/d4sc04746j

data_1572700
_publ_section_title
;
 Long-persistent luminescence by host-guest F&#xf6;rster resonance energy
 transfer.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              17600
_journal_page_last               17607
_journal_paper_doi               10.1039/d4sc04746j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C22 H10 N2 O4 S2, 2(C2 H5 N)'
_chemical_formula_sum            'C26 H20 N4 O4 S2'
_chemical_formula_weight         516.58
_chemical_name_systematic        DTST
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-12-06 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.976(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7130(15)
_cell_length_b                   8.6188(10)
_cell_length_c                   9.3560(8)
_cell_measurement_reflns_used    1822
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      60.8850
_cell_measurement_theta_min      5.7340
_cell_volume                     1307.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.575
_diffrn_measured_fraction_theta_max 0.995
_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    -20.00  32.00   1.00    7.50    --    0.00 -77.00 -90.00   52
  2  \w    -33.00   1.00   1.00    7.50    --    0.00  77.00 150.00   34
  3  \w     11.00  42.00   1.00    7.50    --    0.00  77.00 150.00   31
  4  \w     46.00 112.00   1.00   13.40    --   80.51-125.00 -30.00   66
  5  \w     22.00 105.00   1.00   13.40    --   80.51 -61.00 120.00   83
  6  \w    103.00 153.00   1.00   13.40    --   80.51  77.00 120.00   50
  7  \w    111.00 154.00   1.00   13.40    --   80.51 125.00  90.00   43
  8  \w     54.00 151.00   1.00   13.40    --   80.51  61.00 -90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0908953000
_diffrn_orient_matrix_UB_12      -0.0415939000
_diffrn_orient_matrix_UB_13      0.0099236000
_diffrn_orient_matrix_UB_21      -0.0221288000
_diffrn_orient_matrix_UB_22      -0.1737983000
_diffrn_orient_matrix_UB_23      -0.0075463000
_diffrn_orient_matrix_UB_31      -0.0165399000
_diffrn_orient_matrix_UB_32      0.0054153000
_diffrn_orient_matrix_UB_33      -0.1691367000
_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  0.0190
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.575
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2593
_diffrn_reflns_point_group_measured_fraction_full 0.575
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         50.382
_diffrn_reflns_theta_min         5.814
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1363
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0659P)^2^+0.7600P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1202
_reflns_number_total             1363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04746j10.cif
_cod_data_source_block           DTST
_cod_depositor_comments
'Adding full bibliography for 1572700--1572701.cif.'
_cod_database_code               1572700
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 98.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_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
 C-HB
 0.96 with sigma of 0.02
 C-HA
 0.96 with sigma of 0.02
 C00I-H00E
 0.96 with sigma of 0.02
 C00I-H00A
 0.96 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C006(H006), C009(H009), C00B(H00B), C00C(H00C)
3.b Idealised Me refined as rotating group:
 C00I(H00A,H00D,H00E)
;
_shelx_res_checksum              34357
_shelx_hkl_checksum              86071
_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 2.457
_oxdiff_exptl_absorpt_empirical_full_min 0.762