Benzothiazolium-functionalized tetraphenylethene: an AIE luminogen with tunable solid-state emission
Na Zhao; Zhiyong Yang; Jacky W. Y. Lam; Herman H. Y. Sung; Ni Xie; Sijie Chen; Huimin Su; Meng Gao; Ian D. Williams; Kam Sing Wong; Ben Zhong Tang; Chem.Commun. 48 (2012) 8637–; doi:10.1039/c2cc33780k

data_7108204
_publ_section_title
;
 Benzothiazolium-functionalized tetraphenylethene: an AIE luminogen with
 tunable solid-state emission
;
_journal_name_full               Chem.Commun.
_journal_page_first              8637
_journal_paper_doi               10.1039/c2cc33780k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C37 H30 N S, F6 P'
_chemical_formula_sum            'C37 H30 F6 N P S'
_chemical_formula_weight         665.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-11-11
_audit_creation_method
;
Olex2 1.1-beta
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                73.460(5)
_cell_angle_beta                 76.508(4)
_cell_angle_gamma                84.393(4)
_cell_formula_units_Z            4
_cell_length_a                   9.6816(4)
_cell_length_b                   17.8079(10)
_cell_length_c                   20.1801(10)
_cell_measurement_reflns_used    6420
_cell_measurement_temperature    173.1(5)
_cell_measurement_theta_max      71.4595
_cell_measurement_theta_min      4.6777
_cell_volume                     3241.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173.1(5)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
1 omega 84.00 123.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 38.0000 90.0000 39

2 omega 46.00 79.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -30.0000 33

3 omega 33.00 77.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -178.0000 -90.0000 44

4 omega -106.00 -18.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 125.0000 60.0000 88

5 omega -18.00 97.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -19.0000 -150.0000 115

6 omega -9.00 75.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -57.0000 -30.0000 84

7 omega 26.00 124.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 -180.0000 98

8 omega -87.00 -23.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 64.0000 -30.0000 64

9 omega 122.00 178.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 38.0000 0.0000 56

10 omega 39.00 71.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 120.0000 32

11 omega 41.00 72.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -30.0000 31

12 omega 39.00 72.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 60.0000 33

13 omega 41.00 67.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -60.0000 26

14 omega 40.00 81.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 90.0000 41

15 omega 41.00 70.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 60.0000 29

16 omega 37.00 72.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -120.0000 35

17 omega 46.00 72.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 30.0000 26

18 omega 81.00 143.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 60.0000 62

19 omega 40.00 65.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -180.0000 25

20 omega 42.00 105.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 12.0000 -30.0000 63

21 omega 122.00 174.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 12.0000 -30.0000 52

22 omega 46.00 83.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -150.0000 37

23 omega 38.00 127.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -150.0000 89

24 omega 38.00 148.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -30.0000 110

25 omega 85.00 112.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 38.0000 0.0000 27
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0200557000
_diffrn_orient_matrix_UB_12      0.0689792000
_diffrn_orient_matrix_UB_13      0.0283715000
_diffrn_orient_matrix_UB_21      0.1624751000
_diffrn_orient_matrix_UB_22      -0.0125176000
_diffrn_orient_matrix_UB_23      -0.0199729000
_diffrn_orient_matrix_UB_31      0.0027072000
_diffrn_orient_matrix_UB_32      0.0569076000
_diffrn_orient_matrix_UB_33      -0.0738008000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20032
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         4.68
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         11388
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0751
_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^)+(0.1527P)^2^+0.6140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2193
_reflns_number_gt                8948
_reflns_number_total             11388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33780k.txt
_cod_data_source_block           na1cult
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108204
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13