What makes efficient circularly polarised luminescence in the condensed phase: aggregation-induced circular dichroism and light emission
Liu, Jianzhao; Su, Huimin; Meng, Luming; Zhao, Yihua; Deng, Chunmei; Ng, Jason C. Y.; Lu, Ping; Faisal, Mahtab; Lam, Jacky W. Y.; Huang, Xuhui; Wu, Hongkai; Wong, Kam Sing; Tang, Ben Zhong; Chemical Science 3 (2012) 2737–; doi:10.1039/c2sc20382k

data_1515267
_publ_section_title
;
 What makes efficient circularly polarised luminescence in the condensed
 phase: aggregation-induced circular dichroism and light emission
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2737
_journal_paper_doi               10.1039/c2sc20382k
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C32 H28 N6 Si'
_chemical_formula_sum            'C32 H28 N6 Si'
_chemical_formula_weight         524.69
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-05-12
_audit_creation_method
;
Olex2 1.1-beta
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8494(19)
_cell_length_b                   10.0000(7)
_cell_length_c                   13.5537(10)
_cell_measurement_reflns_used    2211
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.5128
_cell_measurement_theta_min      3.8868
_cell_volume                     2825.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_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
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega 99.00 177.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 0.0000 -150.0000 78

2 omega 49.00 95.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 0.0000 -150.0000 46

3 omega -26.00 23.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 38.0000 90.0000 49

4 omega 30.00 72.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 38.0000 90.0000 42

5 omega -112.00 -20.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 125.0000 -120.0000 92

6 omega 73.00 126.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 125.0000 -60.0000 53

7 omega 29.00 127.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 38.0000 -90.0000 98

8 omega 25.00 125.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 120.0000 100

9 omega -83.00 6.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 50.0000 90.0000 89

10 omega 124.00 149.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 132.0000 25

11 omega 90.00 175.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 -120.0000 85

12 omega 40.00 83.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -30.0000 43

13 omega 37.00 68.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 0.0000 31

14 omega 37.00 62.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 90.0000 25

15 omega 37.00 70.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -150.0000 33

16 omega 37.00 66.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 60.0000 29

17 omega 37.00 72.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -90.0000 35

18 omega 40.00 79.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 150.0000 39

19 omega 46.00 83.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -120.0000 37

20 omega 41.00 136.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -13.0000 95

21 omega 40.00 72.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 120.0000 32

22 omega 40.00 77.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 30.0000 37

23 omega 40.00 111.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 132.0000 71

24 omega 62.00 130.00 1.0000 28.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 -148.0000 68
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0002004000
_diffrn_orient_matrix_UB_12      0.1088949000
_diffrn_orient_matrix_UB_13      0.0213157000
_diffrn_orient_matrix_UB_21      0.1540749000
_diffrn_orient_matrix_UB_22      -0.0000284000
_diffrn_orient_matrix_UB_23      -0.0002108000
_diffrn_orient_matrix_UB_31      -0.0003680000
_diffrn_orient_matrix_UB_32      0.0327867000
_diffrn_orient_matrix_UB_33      -0.0706983000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15833
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.90
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_target            Cu
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0603P)^2^+0.2254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                1942
_reflns_number_total             2532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20382k.txt
_cod_data_source_block           jian10
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               1515267
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13