The solvatochromism and aggregation-induced enhanced emission based on triphenylamine-propenone
Liang, Zuo-Qin; Wang, Xiao-Mei; Dai, Guo-Liang; Ye, Chang-Qing; Zhou, Yu-Yang; Tao, Xu-Tang; New J. Chem. 39 (2015) 8874–; doi:10.1039/C5NJ01072A

data_7055052
_publ_section_title
;
 The solvatochromism and aggregation-induced enhanced emission based on
 triphenylamine-propenone
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              8874
_journal_paper_doi               10.1039/C5NJ01072A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C27 H21 N O'
_chemical_formula_sum            'C27 H21 N O'
_chemical_formula_weight         375.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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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_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-05
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  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
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_audit_update_record
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2015-08-12 deposited with the CCDC.
2015-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.210(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1179(7)
_cell_length_b                   17.3412(10)
_cell_length_c                   9.5281(6)
_cell_measurement_reflns_used    1952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7466
_cell_measurement_theta_min      2.6865
_cell_volume                     2001.8(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_molecular_graphics
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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
;
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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -49.00   38.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5863  -19.0000   30.0000 87

  2 omega   -8.00   85.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5863   37.0000 -150.0000 93

  3 omega  -25.00    4.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8363  -99.0000 -150.0000 29

  4 omega  -55.00   13.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5863  -19.0000  150.0000 68
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0145008000
_diffrn_orient_matrix_UB_12      0.0348498000
_diffrn_orient_matrix_UB_13      0.0339163000
_diffrn_orient_matrix_UB_21      -0.0045406000
_diffrn_orient_matrix_UB_22      -0.0200824000
_diffrn_orient_matrix_UB_23      0.0644643000
_diffrn_orient_matrix_UB_31      0.0565969000
_diffrn_orient_matrix_UB_32      0.0072544000
_diffrn_orient_matrix_UB_33      0.0153822000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10334
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.89
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       0.0072(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                2449
_reflns_number_total             4060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01072a2.cif
_cod_data_source_block           PhO-TPA
_cod_depositor_comments
'Adding full bibliography for 7055051--7055052.cif.'
_cod_original_cell_volume        2001.78(19)
_cod_database_code               7055052
_chemical_oxdiff_formula         'C H N O'
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32