Tetraphenylfuran: aggregation-induced emission or aggregation-caused quenching?
Nie, Han; Hu, Kun; Cai, Yuanjing; Peng, Qian; Zhao, Zujin; Hu, Rongrong; Chen, Junwu; Su, Shi-Jian; Qin, Anjun; Tang, Ben Zhong; Materials Chemistry Frontiers 1 (2017) 1125–; doi:10.1039/C6QM00343E

data_1553413
_publ_section_title
;
 Tetraphenylfuran: aggregation-induced emission or aggregation-caused
 quenching?
;
_journal_issue                   6
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1125
_journal_paper_doi               10.1039/C6QM00343E
_journal_volume                  1
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H20 S'
_chemical_formula_sum            'C28 H20 S'
_chemical_formula_weight         388.50
_chemical_name_common            TPT
_chemical_name_systematic        2,3,4,5-tetraphenylthiophene
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-08-31
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.08.23 svn.r3337 for OlexSys, GUI svn.r5217)
;
_audit_update_record
;
2016-09-04 deposited with the CCDC.
2016-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.299(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4081(5)
_cell_length_b                   6.0485(2)
_cell_length_c                   22.1271(7)
_cell_measurement_reflns_used    3882
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      71.3930
_cell_measurement_theta_min      3.9000
_cell_volume                     2014.83(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega   39.00   79.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -180.0000 40

  2 omega   40.00   77.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000   60.0000 37

  3 omega   78.00  119.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -120.0000 41

  4 omega  -12.00   81.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -77.0000 -180.0000 93

  5 omega   29.00  126.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   38.0000  -30.0000 97

  6 omega   69.00  119.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000 -150.0000 50

  7 omega -133.00 -101.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000 -139.0000 -149.0000 32

  8 omega -129.00  -58.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000  -30.0000 71

  9 omega  -28.00   -1.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   38.0000   60.0000 27

 10 omega   84.00  171.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   38.0000  -60.0000 87

 11 omega   37.00   72.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 35

 12 omega  111.00  178.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000  150.0000 67

 13 omega   40.00   66.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 26

 14 omega   96.00  177.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000 -150.0000 81

 15 omega   45.00  148.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -120.0000 103

 16 omega   45.00   71.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 26

 17 omega   95.00  145.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -60.0000 50

 18 omega   38.00   67.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -60.0000 29

 19 omega   45.00   70.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 25

 20 omega   38.00   68.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -90.0000 30

 21 omega   87.00  132.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000 -180.0000 45

 22 omega  147.00  174.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000 -180.0000 27

 23 omega   48.00  148.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   90.0000 100

 24 omega   82.00  108.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000  150.0000 26
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5771
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.92
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method ???????
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.037(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2833
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.0429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                2689
_reflns_number_total             2833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qm00343e2.cif
_cod_data_source_block           nie1cult
_cod_original_cell_volume        2014.83(11)
_cod_database_code               1553413
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_olex2_submission_special_instructions 'No special instructions were received'