Reversible Thermochromism of Aggregation-Induced Emission-Active Benzophenone Azine Based on Polymorph-Dependent Excited-State Intramolecular Proton Transfer Fluorescence
Wei, Ruirui; Song, Panshu; Tong, Aijun; The Journal of Physical Chemistry C 117 (2013) 3467–; doi:10.1021/jp311020w

data_1508920
_publ_section_title
;
 Reversible Thermochromism of Aggregation-Induced Emission-Active
 Benzophenone Azine Based on Polymorph-Dependent Excited-State
 Intramolecular Proton Transfer Fluorescence
;
_journal_issue                   7
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              3467
_journal_paper_doi               10.1021/jp311020w
_journal_volume                  117
_journal_year                    2013
_chemical_formula_moiety         'C28 H24 N2 O4'
_chemical_formula_sum            'C28 H24 N2 O4'
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1250(10)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
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_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
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_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
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_diffrn_reflns_av_sigmaI/netI    0.0465
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_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9507
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
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_refine_diff_density_max         0.170
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.070(3)
_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_number_reflns         4666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0483P)^2^+0.6119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                3039
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_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2376.3(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1508920