Aggregation-induced emission: mechanistic study of the clusteroluminescence of tetrathienylethene
Viglianti, Lucia; Leung, Nelson L. C.; Xie, Ni; Gu, Xinggui; Sung, Herman H. Y.; Miao, Qian; Williams, Ian D.; Licandro, Emanuela; Tang, Ben Zhong; Chem. Sci. 8 (2017) 2629–; doi:10.1039/C6SC05192H

data_1545027
_publ_section_title
;
 Aggregation-induced emission: mechanistic study of the
 clusteroluminescence of tetrathienylethene
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2629
_journal_paper_doi               10.1039/C6SC05192H
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C18 H10 S4'
_chemical_formula_sum            'C18 H10 S4'
_chemical_formula_weight         354.50
_chemical_name_systematic
4,5-bis(thiophene-2-yl)thieno[3,2-e]benzo[b]thiophene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-02-22
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-11-25 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1272(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.91901(14)
_cell_length_b                   8.76755(11)
_cell_length_c                   15.8755(2)
_cell_measurement_reflns_used    5807
_cell_measurement_temperature    100.1(5)
_cell_measurement_theta_max      75.3490
_cell_measurement_theta_min      4.7830
_cell_volume                     1517.55(3)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
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)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega  -44.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  120.0000 77

  2 omega   23.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203 -125.0000 -120.0000 75

  3 omega   30.00  107.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -180.0000 77

  4 omega   61.00  115.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -60.0000 54

  5 omega   50.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000    0.0000 41

  6 omega   39.00  144.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000    0.0000 105

  7 omega   87.00  161.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000   60.0000 74

  8 omega   48.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  120.0000 43

  9 omega   37.00   96.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -90.0000 59

 10 omega   49.00  172.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000 -180.0000 123

 11 omega   43.00   78.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -180.0000 35

 12 omega   40.00   86.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -150.0000 46

 13 omega -113.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -57.0000 -120.0000 102

 14 omega -117.00  -21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -37.0000  -30.0000 96
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0620251000
_diffrn_orient_matrix_UB_12      -0.0316710000
_diffrn_orient_matrix_UB_13      -0.0877824000
_diffrn_orient_matrix_UB_21      -0.0376777000
_diffrn_orient_matrix_UB_22      0.1690899000
_diffrn_orient_matrix_UB_23      -0.0075994000
_diffrn_orient_matrix_UB_31      0.1212772000
_diffrn_orient_matrix_UB_32      0.0365007000
_diffrn_orient_matrix_UB_33      -0.0407916000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7920
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_min         4.796
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61602
_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_colour            orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_recrystallization_method
'the cystal has been formed after spountanueus evaporation of hexane in which the sample was dissolved'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.051
_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     205
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+1.0490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2556
_reflns_number_total             2681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc05192h2.cif
_cod_data_source_block           lucia8cult
_cod_depositor_comments
'Adding full bibliography for 1545026--1545028.cif.'
_cod_original_cell_volume        1517.54(3)
_cod_database_code               1545027
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C42) = Uanis(S4A)
Uanis(C42A) = Uanis(S4)
3. Others
 Fixed Sof: S4(0.55) S4A(0.45) C42(0.55) H42(0.55) C42A(0.45) H42A(0.45)
 H43A(0.45) H43(0.55) H44(0.55) H44A(0.45)
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C23(H23), C24(H24), C32(H32), C33(H33), C34(H34),
 C42(H42), C42A(H42A), C43(H43A), C43(H43), C44(H44), C44(H44A)
;
_shelx_res_checksum              54460
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-02-19
_olex2_submission_special_instructions 'No special instructions were received'