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_1545028
_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 H12 S4'
_chemical_formula_sum            'C18 H12 S4'
_chemical_formula_weight         356.52
_chemical_name_common            'Tetrathienylethene, TTE'
_chemical_name_systematic        '1,1,2,2-tetra(thiophen-2-yl)ethene '
_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             2016-06-27
_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                 110.853(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3160(2)
_cell_length_b                   9.10329(18)
_cell_length_c                   9.6346(2)
_cell_measurement_reflns_used    2882
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      75.1660
_cell_measurement_theta_min      5.6630
_cell_volume                     763.55(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      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
  1 omega   44.00   82.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -90.0000 38

  2 omega  -49.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   37.0000  -30.0000 84

  3 omega  -95.00   -3.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828  125.0000   30.0000 92

  4 omega -114.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828  -57.0000 -180.0000 103

  5 omega   33.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   90.0000 54

  6 omega   43.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   90.0000 60

  7 omega   57.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -30.0000 40

  8 omega   35.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -30.0000 73

  9 omega   37.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000  -60.0000 73

 10 omega   40.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000   60.0000 47

 11 omega   41.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  150.0000 46

 12 omega   83.00  173.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   30.0000 90

 13 omega  142.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000  -60.0000 36

 14 omega   96.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000  -60.0000 26

 15 omega   80.00  166.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000   90.0000 86
;
_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      -0.1531678000
_diffrn_orient_matrix_UB_12      0.0227791000
_diffrn_orient_matrix_UB_13      0.0244381000
_diffrn_orient_matrix_UB_21      -0.0842245000
_diffrn_orient_matrix_UB_22      0.0134421000
_diffrn_orient_matrix_UB_23      -0.1691096000
_diffrn_orient_matrix_UB_31      -0.0275940000
_diffrn_orient_matrix_UB_32      -0.1670812000
_diffrn_orient_matrix_UB_33      -0.0105166000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3786
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.967
_diffrn_reflns_theta_min         6.917
_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    5.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40523
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.055
_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     106
_refine_ls_number_reflns         1319
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+0.0559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1257
_reflns_number_total             1319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc05192h2.cif
_cod_data_source_block           lucia1cult
_cod_depositor_comments
'Adding full bibliography for 1545026--1545028.cif.'
_cod_database_code               1545028
_chemical_oxdiff_formula         'C18 H12 S4'
_reflns_odcompleteness_completeness 99.87
_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. Shared sites
{S2, C7A}
3. Restrained distances
 S2-C6 = S2-C9
 1.66 with sigma of 0.03
4. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(S2) = Uanis(C7A)
Uanis(S2A) = Uanis(C7)
Uanis(C1A) = Uanis(C1)
5. Others
 Fixed Sof: S2(0.935) S2A(0.065) C1(0.935) C1A(0.065) C7(0.935) H7(0.935)
 C7A(0.065) H7A(0.065) H8B(0.065) H8A(0.935) H9A(0.935) H9B(0.065)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C7A(H7A), C8(H8B), C8(H8A), C9(H9A), C9(H9B)
;
_shelx_res_checksum              66342
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-02-17
_olex2_submission_special_instructions 'No special instructions were received'