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_1554078
_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             2015-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.39(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.261(5)
_cell_length_b                   6.7430(18)
_cell_length_c                   21.906(4)
_cell_measurement_reflns_used    910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.3310
_cell_measurement_theta_min      4.9110
_cell_volume                     2668.5(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_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
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w     -4.00  74.00   1.00   10.00    --   35.49 -99.00  30.00   78
  2  \w     18.00  89.00   1.00   10.00    --   35.49-125.00 150.00   71
  3  \w     18.00  89.00   1.00   10.00    --   35.49-125.00-120.00   71
  4  \w    -32.00  52.00   1.00   10.00    --   35.49 -57.00-120.00   84
  5  \w      6.00 107.00   1.00   10.00    --   35.49  19.00   0.00  101
  6  \w    100.00 178.00   1.00   30.00    --  108.00 111.00  30.00   78
  7  \w     41.00 126.00   1.00   30.00    --  108.00 -61.00 120.00   85
  8  \w     91.00 176.00   1.00   30.00    --  108.00  45.00-180.00   85
  9  \w     39.00 109.00   1.00   30.00    --  108.00 -94.00-180.00   70
 10  \w     91.00 176.00   1.00   30.00    --  108.00  45.00 -30.00   85
 11  \w     39.00 109.00   1.00   30.00    --  108.00 -94.00 120.00   70
 12  \w     90.00 175.00   1.00   30.00    --  108.00  61.00 -90.00   85
 13  \w     90.00 175.00   1.00   30.00    --  108.00  61.00-150.00   85
 14  \w     19.00 103.00   1.00   10.00    --   35.49  57.00-180.00   84
 15  \w     19.00 103.00   1.00   10.00    --   35.49  57.00-120.00   84
 16  \w     19.00 103.00   1.00   10.00    --   35.49  57.00  60.00   84
 17  \w     81.00 165.00   1.00   30.00    --  108.00  77.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0280494000
_diffrn_orient_matrix_UB_12      -0.1983586000
_diffrn_orient_matrix_UB_13      -0.0227120000
_diffrn_orient_matrix_UB_21      0.0155940000
_diffrn_orient_matrix_UB_22      -0.0750121000
_diffrn_orient_matrix_UB_23      0.0669765000
_diffrn_orient_matrix_UB_31      -0.0791812000
_diffrn_orient_matrix_UB_32      -0.0847265000
_diffrn_orient_matrix_UB_33      -0.0059541000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13788
_diffrn_reflns_theta_full        63.68
_diffrn_reflns_theta_max         63.68
_diffrn_reflns_theta_min         4.44
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0027(5)
_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   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.0892
_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^)+(0.1247P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2890
_reflns_number_gt                1772
_reflns_number_total             4393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp6b04392_si_002.cif
_cod_data_source_block           151026_lyx_lfz_1
_cod_database_code               1554078
_chemical_oxdiff_formula         'C H'
_reflns_odcompleteness_completeness 99.75
_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:
 C7(H7), C18(H18), C20(H20), C16(H16), C39(H39), C26(H26), C23(H23), C21(H21),
 C19(H19), C24(H24), C29(H29), C15(H15), C40(H40), C4(H4), C1(H1), C27(H27),
 C30(H30), C3(H3), C2(H2), C34(H34), C32(H32), C9(H9), C33(H33), C10(H10),
 C11(H11), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.397
_oxdiff_exptl_absorpt_empirical_full_min 0.522