Deciphering mechanism of aggregation-induced emission (AIE): Is E–Z isomerisation involved in an AIE process?
Tseng, Nai-Wen; Liu, Jianzhao; Ng, Jason C. Y.; Lam, Jacky W. Y.; Sung, Herman H. Y.; Williams, Ian D.; Tang, Ben Zhong; Chemical Science 3 (2012) 493–; doi:10.1039/c1sc00690h

data_1514934
_publ_section_title
;
 Deciphering mechanism of aggregation-induced emission (AIE): Is E--Z
 isomerisation involved in an AIE process?
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              493
_journal_paper_doi               10.1039/c1sc00690h
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C28 H24'
_chemical_formula_sum            'C28 H24'
_chemical_formula_weight         360.47
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Oct 13 10:31:16 2010'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   29.9106(3)
_cell_length_b                   29.9106(3)
_cell_length_c                   5.97140(10)
_cell_measurement_reflns_used    19624
_cell_measurement_temperature    143.3
_cell_measurement_theta_max      28.9808
_cell_measurement_theta_min      2.7184
_cell_volume                     4626.55(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR2008, Il Milione: a suite of computer programs for crystal
structure solution of proteins
Maria C. Burla, Rocco Caliandro, Mercedes Camalli, Benedetta Carrozzini,
Giovanni Luca Cascarano, Liberato De Caro, Carmelo Giacovazzo,
Giampiero Polidori, Dritan Siliqi, Riccardo Spagna
J. Appl. Cryst. (2007). 40, 609-613
;
_diffrn_ambient_temperature      143.0
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
1 omega -72.00 12.70 0.3500 15.0000
omega____ theta____ kappa____ phi______ frames
- -26.7345 100.0000 -171.0000 242

2 omega -77.00 12.25 0.3500 15.0000
omega____ theta____ kappa____ phi______ frames
- -26.7345 -77.0000 -60.0000 255

3 omega -84.00 48.30 0.3500 15.0000
omega____ theta____ kappa____ phi______ frames
- -26.7345 0.0000 -150.0000 378

4 omega -105.00 -8.75 0.3500 15.0000
omega____ theta____ kappa____ phi______ frames
- -26.7345 -77.0000 60.0000 275
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0079061000
_diffrn_orient_matrix_UB_12      0.0186955000
_diffrn_orient_matrix_UB_13      -0.0075691000
_diffrn_orient_matrix_UB_21      0.0244829000
_diffrn_orient_matrix_UB_22      0.0180609000
_diffrn_orient_matrix_UB_23      -0.0445526000
_diffrn_orient_matrix_UB_31      -0.0094122000
_diffrn_orient_matrix_UB_32      -0.0086385000
_diffrn_orient_matrix_UB_33      -0.1097983000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Mo X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            31922
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.9808
_diffrn_reflns_theta_min         2.7184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0960P)^2^+1.7000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                6004
_reflns_number_total             6052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00690h.txt
_cod_data_source_block           tseng1a
_cod_database_code               1514934
_reflns_odcompleteness_completeness 98.37
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     27.04