Excitation-Dependent Triplet-Singlet Intensity from Organic Host-Guest Materials: Tunable Color, White-Light Emission, and Room-Temperature Phosphorescence.
Wang, Dan; Xie, Yufeng; Wu, Xinghui; Lei, Yunxiang; Zhou, Yunbing; Cai, Zhengxu; Liu, Miaochang; Wu, Huayue; Huang, Xiaobo; Dong, Yuping; The journal of physical chemistry letters 12 (2021) 1814–1821; doi:10.1021/acs.jpclett.1c00188

data_8000477
_publ_section_title
;
 Excitation-Dependent Triplet-Singlet Intensity from Organic Host-Guest
 Materials: Tunable Color, White-Light Emission, and Room-Temperature
 Phosphorescence.
;
_journal_issue                   7
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              1814
_journal_page_last               1821
_journal_paper_doi               10.1021/acs.jpclett.1c00188
_journal_volume                  12
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_sum            'C36 H32 N4 O'
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_cell_volume                     1412.29(10)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.995
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; 
 Flack x determined using 1979 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -1.1(7)
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0469
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.1358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
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_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4832
_reflns_number_total             5534
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_dd20133_0m
_cod_depositor_comments
'Adding full bibliography for 8000474--8000477.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8000477
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-4
_shelx_res_checksum              75406
_shelx_hkl_checksum              53725