Triplet decay-induced negative temperature dependence of the transient photoluminescence decay of thermally activated delayed fluorescence emitter
Wei, Xiaofang; Chen, Yongzhen; Duan, Ruihong; Liu, Jianjun; Wang, Ruifang; Liu, Yanwei; Li, Zhiyi; Yi, Yuanping; Yamada-Takamura, Yukiko; Wang, Pengfei; Wang, Ying; Journal of Materials Chemistry C 5 (2017) 12077–; doi:10.1039/C7TC04025C

data_7236940
_publ_section_title
;
 Triplet decay-induced negative temperature dependence of the transient
 photoluminescence decay of thermally activated delayed fluorescence
 emitter
;
_journal_issue                   46
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12077
_journal_paper_doi               10.1039/C7TC04025C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C31 H19 N O3 S'
_chemical_formula_sum            'C31 H19 N O3 S'
_chemical_formula_weight         485.53
_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
_audit_creation_date             2014-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2017-08-28 deposited with the CCDC.
2017-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                91.688(6)
_cell_angle_beta                 98.632(6)
_cell_angle_gamma                95.182(5)
_cell_formula_units_Z            2
_cell_length_a                   7.910(3)
_cell_length_b                   7.962(2)
_cell_length_c                   18.319(6)
_cell_measurement_reflns_used    3196
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.2512
_cell_volume                     1134.9(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution
;
'SHELXS (Sheldrick, 2013)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0056
_diffrn_orient_matrix_UB_12      0.0960
_diffrn_orient_matrix_UB_13      -0.0851
_diffrn_orient_matrix_UB_21      -0.0154
_diffrn_orient_matrix_UB_22      -0.0731
_diffrn_orient_matrix_UB_23      -0.1018
_diffrn_orient_matrix_UB_31      -0.0539
_diffrn_orient_matrix_UB_32      0.0117
_diffrn_orient_matrix_UB_33      -0.0032
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12906
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.851
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0731
_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^)+(0.0257P)^2^+1.0641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4333
_reflns_number_total             5151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04025c2.cif
_cod_data_source_block           sa3584
_cod_database_code               7236940
_shelxl_version_number           2013-4
_diffrn_number_total             5161
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31)
;
_shelx_res_checksum              93421
_shelx_hkl_checksum              34909