Reversible and Continuous Color-Tunable Persistent Luminescence of Metal-Free Organic Materials by "Self"-Interface Energy Transfer.
Mu, Yingxiao; Xu, Bingjia; Yang, Zhan; Wen, Hanhui; Yang, Zhiyong; Mane, Sunil Kumar Baburao; Zhao, Juan; Zhang, Yi; Chi, Zhenguo; Tang, Ben Zhong; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.9b19919

data_4517312
_publ_section_title
;
 Reversible and Continuous Color-Tunable Persistent Luminescence of
 Metal-Free Organic Materials by &quot;Self&quot;-Interface Energy
 Transfer.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b19919
_journal_year                    2020
_chemical_formula_moiety         '4(C25 H15 N O3 S)'
_chemical_formula_sum            'C100 H60 N4 O12 S4'
_chemical_formula_weight         1637.87
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2016-01-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.664(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.5934(2)
_cell_length_b                   28.5006(6)
_cell_length_c                   8.00518(17)
_cell_measurement_reflns_used    3602
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.4080
_cell_measurement_theta_min      5.3550
_cell_volume                     1878.27(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9669
_diffrn_measured_fraction_theta_max 0.9666
_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    -64.00  27.00   1.00    1.00    --  -39.65  38.00-150.00   91
  2  \w     51.00  89.00   1.00    1.00    --   39.65-125.00   0.00   38
  3  \w     36.00  93.00   1.00    1.20    --  100.70 -94.00  90.00   57
  4  \w     46.00  90.00   1.00    1.20    --  100.70 -94.00 -60.00   44
  5  \w     32.00 122.00   1.00    1.20    --  100.70 -30.00-180.00   90
  6  \w     96.00 121.00   1.00    1.20    --  100.70-125.00-180.00   25
  7  \w     44.00  70.00   1.00    1.20    --  100.70-125.00-180.00   26
  8  \w     31.00 131.00   1.00    1.20    --  100.70 -30.00 -90.00  100
  9  \w     99.00 175.00   1.00    1.20    --  100.70 125.00 -30.00   76
 10  \w   -114.00 -45.00   1.00    1.00    --  -39.65 -38.00  30.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1177376000
_diffrn_orient_matrix_UB_12      -0.0414948000
_diffrn_orient_matrix_UB_13      0.0124493000
_diffrn_orient_matrix_UB_21      0.1436427000
_diffrn_orient_matrix_UB_22      0.0344868000
_diffrn_orient_matrix_UB_23      0.0338437000
_diffrn_orient_matrix_UB_31      0.0224156000
_diffrn_orient_matrix_UB_32      -0.0033377000
_diffrn_orient_matrix_UB_33      0.1976364000
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            6796
_diffrn_reflns_theta_full        70.4390
_diffrn_reflns_theta_max         70.44
_diffrn_reflns_theta_min         3.10
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.4479
_exptl_crystal_description       block
_exptl_crystal_F_000             851.9162
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.3006
_refine_diff_density_min         -0.6237
_refine_diff_density_rms         0.0724
_refine_ls_d_res_high            0.8181
_refine_ls_d_res_low             14.2503
_refine_ls_goodness_of_fit_ref   1.0600
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0600
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.3457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1309
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                3026
_reflns_number_total             3477
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            am9b19919_si_002.cif
_cod_data_source_block           Crystal-Y
_cod_original_cell_volume        1878.28(8)
_cod_database_code               4517312
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C24(H24), C5(H5), C11(H11), C21(H21), C2(H2), C22(H22),
 C23(H23), C15(H15), C18(H18), C17(H17), C16(H16), C3(H3), C4(H4)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.670
_oxdiff_exptl_absorpt_empirical_full_min 0.495