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_1572701
_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 H12 N2 O6, C3 H6 N O'
_chemical_formula_sum            'C25 H18 N3 O7'
_chemical_formula_weight         472.42
_chemical_name_systematic        DPDA
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5890(5)
_cell_length_b                   13.1840(8)
_cell_length_c                   39.0756(17)
_cell_measurement_reflns_used    1629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.6270
_cell_measurement_theta_min      2.2410
_cell_volume                     4424.8(4)
_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      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.344
_diffrn_measured_fraction_theta_max 0.959
_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     46.00  72.00   0.50    5.00    --   32.09-178.00 150.00   52
  2  \w     81.00 106.00   0.50    5.00    --   32.09-178.00 150.00   50
  3  \w     31.00  57.00   0.50    5.00    --   32.09 -82.00-164.00   52
  4  \w    -21.00  10.00   0.50    5.00    --   32.09 -82.00-164.00   62
  5  \w     18.00 105.00   0.50    5.00    --   32.09  38.00 -60.00  174
  6  \w    -24.00  43.00   0.50    5.00    --  -32.41  19.00-120.00  134
  7  \w     -4.00  37.00   0.50    5.00    --  -32.41  82.00 -43.00   82
  8  \w    -54.00 -10.00   0.50    5.00    --  -32.41  82.00 -43.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0152945000
_diffrn_orient_matrix_UB_12      0.0237500000
_diffrn_orient_matrix_UB_13      0.0384448000
_diffrn_orient_matrix_UB_21      0.0869486000
_diffrn_orient_matrix_UB_22      0.0989920000
_diffrn_orient_matrix_UB_23      -0.0086216000
_diffrn_orient_matrix_UB_31      -0.1561989000
_diffrn_orient_matrix_UB_32      0.0573562000
_diffrn_orient_matrix_UB_33      -0.0010487000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.344
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            6322
_diffrn_reflns_point_group_measured_fraction_full 0.344
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         41.083
_diffrn_reflns_theta_min         2.261
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.887
_exptl_crystal_colour            'clear whiteish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       needle
_exptl_crystal_F_000             1960
_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         0.285
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         1380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0938P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1051
_reflns_number_total             1380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04746j10.cif
_cod_data_source_block           DPDA
_cod_depositor_comments
'Adding full bibliography for 1572700--1572701.cif.'
_cod_original_cell_volume        4424.9(4)
_cod_database_code               1572701
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.991
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H33A,H33B,H33C} of C33, H16 of O16
 At 1.5 times of:
  {H34A,H34B,H34C} of C34, H25 of O25
2.a Riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C9(H9), C22(H22), C13(H13), C12(H12), C5(H5), C19(H19), C20(H20),
 C10(H10)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C)
2.d Idealised tetrahedral OH refined as rotating group:
 O25(H25)
;
_shelx_res_checksum              88800
_shelx_hkl_checksum              23334
_olex2_exptl_crystal_mounting_method 1
_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 1.447
_oxdiff_exptl_absorpt_empirical_full_min 0.713