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_7108206
_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, C4 H8 O2, F6 P'
_chemical_formula_sum            'C41 H38 F6 N O2 P S'
_chemical_formula_weight         753.75
_chemical_name_systematic
;
?
;
_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             2012-01-18
_audit_creation_method
;
Olex2 1.1-beta
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                72.469(5)
_cell_angle_beta                 84.653(4)
_cell_angle_gamma                82.064(4)
_cell_formula_units_Z            4
_cell_length_a                   9.6552(4)
_cell_length_b                   17.4019(11)
_cell_length_c                   23.8103(11)
_cell_measurement_reflns_used    5699
_cell_measurement_temperature    172.9(3)
_cell_measurement_theta_max      71.4630
_cell_measurement_theta_min      3.8965
_cell_volume                     3772.6(4)
_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      172.9(3)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
1 omega 45.00 77.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -45.0000 -120.0000 32

2 omega 35.00 76.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -178.0000 120.0000 41

3 omega -111.00 -18.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -54.9973 125.0000 120.0000 93

4 omega -85.00 -25.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -54.9973 -77.0000 30.0000 60

5 omega 36.00 124.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 54.9973 57.0000 -120.0000 88

6 omega 27.00 123.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 54.9973 77.0000 -30.0000 96

7 omega 73.00 126.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 54.9973 125.0000 -120.0000 53

8 omega 13.00 71.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 54.9973 -38.0000 -150.0000 58

9 omega 41.00 174.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 0.0000 -60.0000 133

10 omega 41.00 126.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -92.0000 46.0000 85

11 omega 49.00 76.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -45.0000 -30.0000 27

12 omega 37.00 67.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -30.0000 90.0000 30

13 omega 37.00 69.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -30.0000 0.0000 32

14 omega 46.00 77.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -45.0000 60.0000 31

15 omega 37.00 67.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -30.0000 -180.0000 30

16 omega 88.00 162.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 61.0000 -30.0000 74

17 omega 42.00 68.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -30.0000 -60.0000 26

18 omega 44.00 70.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -45.0000 -150.0000 26

19 omega 43.00 149.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -93.0000 172.0000 106

20 omega 85.00 146.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -92.0000 -121.0000 61

21 omega 40.00 77.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -45.0000 150.0000 37

22 omega 50.00 77.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -45.0000 30.0000 27

23 omega 48.00 73.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 109.9945 -92.0000 -121.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0461550000
_diffrn_orient_matrix_UB_12      -0.0683740000
_diffrn_orient_matrix_UB_13      -0.0201186000
_diffrn_orient_matrix_UB_21      -0.0647051000
_diffrn_orient_matrix_UB_22      0.0634782000
_diffrn_orient_matrix_UB_23      -0.0541265000
_diffrn_orient_matrix_UB_31      0.1404066000
_diffrn_orient_matrix_UB_32      -0.0056661000
_diffrn_orient_matrix_UB_33      -0.0358242000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22017
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.90
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           35
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84439
_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    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         13132
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0989P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                9409
_reflns_number_total             13132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33780k.txt
_cod_data_source_block           na5cult
_cod_original_cell_volume        3772.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108206
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49