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_7108205
_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, 0.5(C4 H8 O), C4 O'
_chemical_formula_sum            'C43 H42 F6 N O1.5 P S'
_chemical_formula_weight         773.81
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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             2011-12-12
_audit_creation_method
;
Olex2 1.1-beta
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                72.962(4)
_cell_angle_beta                 85.952(3)
_cell_angle_gamma                83.053(4)
_cell_formula_units_Z            4
_cell_length_a                   9.7467(4)
_cell_length_b                   17.3887(8)
_cell_length_c                   23.8490(10)
_cell_measurement_reflns_used    7069
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.5033
_cell_measurement_theta_min      3.8766
_cell_volume                     3833.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
1 omega -121.00 -55.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 178.0000 -60.0000 66

2 omega -20.00 21.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -57.0000 -30.0000 41

3 omega -67.00 -25.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -57.0000 -30.0000 42

4 omega 74.00 104.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 125.0000 -90.0000 30

5 omega -3.00 83.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -125.0000 -30.0000 86

6 omega -15.00 82.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -77.0000 90.0000 97

7 omega 29.00 119.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 -150.0000 90

8 omega -130.00 -41.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -64.0000 0.0000 89

9 omega 38.00 148.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -120.0000 110

10 omega 38.00 69.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 60.0000 31

11 omega 44.00 71.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 0.0000 27

12 omega 37.00 66.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -30.0000 29

13 omega 39.00 105.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 30.0000 66

14 omega 42.00 72.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -180.0000 30

15 omega 39.00 70.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -90.0000 31

16 omega 89.00 177.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 0.0000 88

17 omega 42.00 71.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 90.0000 29

18 omega 37.00 62.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -150.0000 25

19 omega 41.00 71.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 120.0000 30

20 omega 38.00 71.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -120.0000 33

21 omega 123.00 148.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 30.0000 25

22 omega 38.00 147.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 90.0000 109

23 omega 38.00 174.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 12.0000 150.0000 136
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0466094000
_diffrn_orient_matrix_UB_12      0.0568185000
_diffrn_orient_matrix_UB_13      0.0321741000
_diffrn_orient_matrix_UB_21      -0.1522273000
_diffrn_orient_matrix_UB_22      0.0246593000
_diffrn_orient_matrix_UB_23      0.0149444000
_diffrn_orient_matrix_UB_31      0.0065398000
_diffrn_orient_matrix_UB_32      -0.0696124000
_diffrn_orient_matrix_UB_33      0.0575528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22938
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.75
_diffrn_reflns_theta_min         3.88
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_power             2.0
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         13263
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0986P)^2^+2.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                9945
_reflns_number_total             13263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33780k.txt
_cod_data_source_block           na3cult
_cod_original_formula_sum        'C43 H42 F6 N O1.50 P S'
_cod_database_code               7108205
_reflns_odcompleteness_completeness 98.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13