Rational Design of a Red-Emissive Fluorophore with AIE and ESIPT Characteristics and Its Application in Light-Up Sensing of Esterase.
Peng, Lu; Xu, Shidang; Zheng, Xiaokun; Cheng, Xiamin; Zhang, Ruoyu; Liu, Jie; Liu, Bin; Tong, Aijun; Analytical chemistry 89 (2017) 3162–3168; doi:10.1021/acs.analchem.6b04974

data_1545273
_publ_section_title
;
 Rational Design of a Red-Emissive Fluorophore with AIE and ESIPT
 Characteristics and Its Application in Light-Up Sensing of Esterase.
;
_journal_issue                   5
_journal_name_full               'Analytical chemistry'
_journal_page_first              3162
_journal_page_last               3168
_journal_paper_doi               10.1021/acs.analchem.6b04974
_journal_volume                  89
_journal_year                    2017
_chemical_formula_moiety         'C26 H30 N6 O2'
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_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      173.0(1)
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_diffrn_measurement_method       'omega scans'
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_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_exptl_crystal_colour            black
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_exptl_crystal_density_meas      ?
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_refine_ls_number_reflns         4968
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_refine_ls_R_factor_all          0.0798
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1176
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_reflns_number_total             4968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ac6b04974_si_003.cif
_cod_data_source_block           taj-23
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1545273--1545274.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1545273