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_1545026
_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         'C10 H8 S2'
_chemical_formula_sum            'C10 H8 S2'
_chemical_formula_weight         192.28
_chemical_name_systematic        (E)-1,2-di(thiophen-2-yl)ethene
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-11-25 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.249(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.81321(19)
_cell_length_b                   7.5432(3)
_cell_length_c                   10.2777(3)
_cell_measurement_reflns_used    1656
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      29.2570
_cell_measurement_theta_min      4.4170
_cell_volume                     449.95(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, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
  1 omega  -42.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0886  -57.0000  -90.0000 88

  2 omega    1.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0886   57.0000   60.0000 95

  3 omega  -17.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0886   77.0000 -180.0000 98
;
_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      -0.0075967000
_diffrn_orient_matrix_UB_12      0.0372046000
_diffrn_orient_matrix_UB_13      -0.0634667000
_diffrn_orient_matrix_UB_21      0.0516411000
_diffrn_orient_matrix_UB_22      0.0791607000
_diffrn_orient_matrix_UB_23      0.0247572000
_diffrn_orient_matrix_UB_31      0.1105337000
_diffrn_orient_matrix_UB_32      -0.0345020000
_diffrn_orient_matrix_UB_33      -0.0116379000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2262
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.972
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81075
_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_density_diffrn    1.419
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         848
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.4446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                773
_reflns_number_total             848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc05192h2.cif
_cod_data_source_block           lucia5molt
_cod_depositor_comments
'Adding full bibliography for 1545026--1545028.cif.'
_cod_database_code               1545026
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2-C1 \\sim C3-C2 \\sim C4-C3
 with sigma of 0.02
 S1A-C1A \\sim S1A-C3
 with sigma of 0.02
 S1-C1 \\sim S1-C4
 with sigma of 0.02
 C2A-C1A \\sim C4-C2A \\sim C4-C3
 with sigma of 0.02
 C5A-C1A \\sim C5-C1
 with sigma of 0.02
3. Restrained planarity
 C1A, S1A, C4, C2A, C3
 with sigma of 0.1
4. Others
 Fixed Sof: S1(0.9) S1A(0.1) C1(0.9) C1A(0.1) C2(0.9) H2(0.9) C2A(0.1)
 H2A(0.1) H3B(0.1) H3A(0.9) H4B(0.1) H4A(0.9) C5(0.92) H5(0.92) C5A(0.08)
 H5A(0.08)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C3(H3B), C4(H4B), C5(H5), C5A(H5A)
;
_shelx_res_checksum              45694
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-07-02
_olex2_submission_special_instructions 'No special instructions were received'