Aggregation-induced emission and aggregation-promoted photochromism of bis(diphenylmethylene)dihydroacenes
He, Zikai; Shan, Liang; Mei, Ju; Wang, Hong; Lam, Jacky W. Y.; Sung, Herman H. Y.; Williams, Ian D.; Gu, Xiao; Miao, Qian; Tang, Ben Zhong; Chem. Sci. 6 (2015) 3538–; doi:10.1039/C5SC00900F

data_1518983
_publ_section_title
;
 Aggregation-induced emission and aggregation-promoted photochromism of
 bis(diphenylmethylene)dihydroacenes
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3538
_journal_paper_doi               10.1039/C5SC00900F
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C40 H28'
_chemical_formula_sum            'C40 H28'
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
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2014-09-16 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
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_cell_measurement_reflns_used    16406
_cell_measurement_temperature    173.00(14)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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_computing_structure_solution
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XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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omega____ theta____ kappa____ phi______ frames
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  2 omega  -14.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega   34.00  124.00   1.0000    5.0000
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  4 omega   25.00  125.00   1.0000    5.0000
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  5 omega  -15.00   85.00   1.0000    5.0000
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  7 omega -112.00  -53.00   1.0000   15.0000
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  8 omega   48.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega   37.00   70.00   1.0000   15.0000
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 10 omega   38.00   64.00   1.0000   15.0000
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 11 omega   57.00  145.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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 12 omega   38.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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 13 omega   44.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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 14 omega   87.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000  150.0000 90

 15 omega   86.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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 16 omega   68.00  126.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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 17 omega   39.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -120.0000 26

 18 omega   42.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 27

 19 omega   42.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 29

 20 omega   39.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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 21 omega   39.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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 22 omega   38.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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 23 omega   43.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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 24 omega   38.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
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 25 omega -112.00  -18.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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 26 omega   25.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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 27 omega   25.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000  -30.0000 100

 28 omega   34.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000   60.0000 90

 29 omega   25.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000   90.0000 100

 30 omega   84.00  178.00   1.0000   15.0000
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 31 omega   76.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000   30.0000 102

 32 omega   80.00  156.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000  -60.0000 76
;
_diffrn_measurement_device       'kappa diffractometer'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_F_000             1072
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_refine_ls_restrained_S_all      1.005
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.6983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                4600
_reflns_number_total             4938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc00900f2.cif
_cod_data_source_block           kai3a
_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/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 1518983--1518986.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1518983
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13