Substitution Position and Vinylene Bond Geometry Modulating the Fluorescence Solvatochromism and Aggregation-Induced Emission of (9-Anthryl)vinyl(1-pyrenyl)vinylbenzene Isomers
Li, Ye-Xin; Yang, Xiao-Feng; Miao, Jin-Ling; Sun, Guo-Xin; The Journal of Physical Chemistry C 120 (2016) 21722–; doi:10.1021/acs.jpcc.6b04392

data_1554077
_publ_section_title
;
 Substitution Position and Vinylene Bond Geometry Modulating the
 Fluorescence Solvatochromism and Aggregation-Induced Emission of
 (9-Anthryl)vinyl(1-pyrenyl)vinylbenzene Isomers
;
_journal_issue                   38
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21722
_journal_paper_doi               10.1021/acs.jpcc.6b04392
_journal_volume                  120
_journal_year                    2016
_chemical_formula_moiety         'C40 H26'
_chemical_formula_sum            'C40 H26'
_chemical_formula_weight         506.61
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-10-13
_audit_creation_method
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
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_cell_formula_units_Z            4
_cell_length_a                   17.9548(8)
_cell_length_b                   5.7876(3)
_cell_length_c                   26.0111(13)
_cell_measurement_reflns_used    2874
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      4.6400
_cell_volume                     2651.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -87.00    3.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  125.0000 -120.0000 180

  2 omega    9.00  103.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2427   77.0000   30.0000 188

  3 omega   19.00  103.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2427   57.0000  -90.0000 168

  4 omega   -8.00   18.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2427  107.0000 -115.8303 52

  5 omega  -34.00   54.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2427  -37.0000  150.0000 176

  6 omega   81.00  176.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 190

  7 omega   40.00  135.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 190

  8 omega   90.00  175.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 170

  9 omega   38.00  129.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 182

 10 omega   90.00  175.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 170

 11 omega   41.00  126.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 170

 12 omega   39.00  109.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 140

 13 omega   57.00  150.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  150.0000 186

 14 omega   49.00  108.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2427 -174.0000  155.0000 118

 15 omega   19.00  103.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2427   57.0000  -30.0000 168

 16 omega  -34.00   54.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2427  -37.0000    0.0000 176

 17 omega   -4.00   38.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2427  -99.0000  120.0000 84

 18 omega   16.00  104.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2427   37.0000 -180.0000 176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0192826000
_diffrn_orient_matrix_UB_12      0.2465150000
_diffrn_orient_matrix_UB_13      0.0155146000
_diffrn_orient_matrix_UB_21      -0.0746837000
_diffrn_orient_matrix_UB_22      -0.0890771000
_diffrn_orient_matrix_UB_23      0.0135910000
_diffrn_orient_matrix_UB_31      0.0412626000
_diffrn_orient_matrix_UB_32      -0.0461002000
_diffrn_orient_matrix_UB_33      0.0567576000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14213
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         3.86
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0782
_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^)+(0.1274P)^2^+1.4498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                3127
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp6b04392_si_003.cif
_cod_data_source_block           151013_lyx_lfz_24
_cod_database_code               1554077
_chemical_oxdiff_formula         'C H'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C11(H11), C14(H14), C15(H15), C18(H18), C19(H19), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
;
_olex2_submission_special_instructions 'No special instructions were received'