Organic solid fluorophores regulated by subtle structure modification: color-tunable and aggregation-induced emission.
Zhang, Jing Nan; Kang, Hui; Li, Nan; Zhou, Shi Ming; Sun, Hua Ming; Yin, Shi Wei; Zhao, Na; Tang, Ben Zhong; Chemical science 8 (2017) 577–582; doi:10.1039/c6sc02875f

data_1544005
_publ_section_title
;
 Organic solid fluorophores regulated by subtle structure modification:
 color-tunable and aggregation-induced emission.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              577
_journal_page_last               582
_journal_paper_doi               10.1039/c6sc02875f
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         '0.09(C28 H18 N4 O2)'
_chemical_formula_sum            'C2.545 H1.636 N0.364 O0.182'
_chemical_formula_weight         40.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2016-08-15
_audit_creation_method
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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omega____ theta____ kappa____ phi______ frames
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  3 omega    1.00   29.00   1.0000    1.0000
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  8 omega   63.00  127.00   1.0000    3.2000
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omega____ theta____ kappa____ phi______ frames
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omega____ theta____ kappa____ phi______ frames
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 18 omega   56.00  106.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
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 19 omega   42.00  115.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
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 20 omega   46.00   95.00   1.0000    3.2000
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omega____ theta____ kappa____ phi______ frames
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 22 omega   51.00  139.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
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 25 omega   78.00  149.00   1.0000    3.2000
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 28 omega   26.00  126.00   1.0000    3.2000
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 29 omega   26.00  126.00   1.0000    3.2000
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 30 omega   26.00  126.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
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 31 omega   17.00  113.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
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 32 omega   26.00  126.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -       55.8522   77.0000  -90.0000 100

 33 omega   26.00  126.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -       55.8522   77.0000    0.0000 100

 34 omega   82.00  178.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.7044   77.0000 -180.0000 96

 35 omega   89.00  178.00   1.0000    3.2000
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 36 omega   82.00  178.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.7044   77.0000  -90.0000 96

 37 omega   82.00  178.00   1.0000    3.2000
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 38 omega   90.00  178.00   1.0000    3.2000
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 39 omega   39.00  115.00   1.0000    3.2000
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 40 omega   82.00  178.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.7044   77.0000  120.0000 96

 41 omega   40.00  178.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
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 42 omega   82.00  178.00   1.0000    3.2000
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    -      111.7044   77.0000 -120.0000 96

 43 omega   82.00  178.00   1.0000    3.2000
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 44 omega  -21.00   69.00   1.0000    1.0000
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 45 omega  -72.00   26.00   1.0000    1.0000
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 46 omega   17.00  113.00   1.0000    3.2000
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 47 omega   26.00  126.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
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 48 omega   26.00  126.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
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 49 omega   26.00  126.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -       55.8522   77.0000  120.0000 100

 50 omega   26.00  126.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
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 51 omega   26.00  126.00   1.0000    3.2000
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 52 omega   82.00  178.00   1.0000    3.2000
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 53 omega   56.00  150.00   1.0000    3.2000
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 54 omega   82.00  178.00   1.0000    3.2000
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 55 omega   82.00  178.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      111.7044   77.0000  -30.0000 96
;
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_diffrn_radiation_monochromator  graphite
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_diffrn_source                   'Enhance (Cu) X-ray Source'
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.2759
_exptl_crystal_description
;
;
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.0929P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_limit_l_min              0
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6sc02875f2.cif
_cod_data_source_block           exp_12595
_cod_depositor_comments
;Adding full bibliography for 1544005.cif.

 Adding full bibliography for 1544005.cif.
;
_cod_original_cell_volume        575.82(7)
_cod_database_code               1544005
_chemical_oxdiff_formula         'C O N'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C11(H11), C10(H10), C7(H7), C4(H4)
2.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c)
;
_olex2_submission_special_instructions 'No special instructions were received'