Naphthalene-substituted 2,3,4,5-tetraphenylsiloles: synthesis, structure, aggregation-induced emission and efficient electroluminescence
Jiang, Tao; Jiang, Yibing; Qin, Wei; Chen, Shuming; Lu, Yahong; Lam, Jacky W. Y.; He, Bairong; Lu, Ping; Sung, Herman H. Y.; Williams, Ian D.; Kwok, Hoi Sing; Zhao, Zujin; Qiu, Huayu; Tang, Ben Zhong; Journal of Materials Chemistry 22 (2012) 20266–; doi:10.1039/c2jm34621d

data_7215089
_publ_section_title
;
 Naphthalene-substituted 2,3,4,5-tetraphenylsiloles: synthesis, structure,
 aggregation-induced emission and efficient electroluminescence
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              20266
_journal_paper_doi               10.1039/c2jm34621d
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C50 H38 Si, C4 H8 O'
_chemical_formula_sum            'C54 H46 O Si'
_chemical_formula_weight         739.00
_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             2011-12-21
_audit_creation_method
;
Olex2 1.1-beta
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                101.357(4)
_cell_angle_beta                 99.878(4)
_cell_angle_gamma                97.211(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9439(6)
_cell_length_b                   13.7898(7)
_cell_length_c                   14.4698(7)
_cell_measurement_reflns_used    5699
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.5203
_cell_measurement_theta_min      4.6950
_cell_volume                     2080.32(19)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
1 omega 38.00 71.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -180.0000 33

2 omega 34.00 77.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -178.0000 150.0000 43

3 omega -14.00 75.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -57.0000 150.0000 89

4 omega 34.00 124.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 57.0000 -60.0000 90

5 omega -18.00 93.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -19.0000 -30.0000 111

6 omega 78.00 127.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 161.0000 -114.0000 49

7 omega -141.00 -53.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 178.0000 -90.0000 88

8 omega 39.00 68.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -120.0000 29

9 omega 41.00 70.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 -132.0000 29

10 omega 41.00 72.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 60.0000 31

11 omega 37.00 72.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 0.0000 35

12 omega 50.00 83.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -30.0000 33

13 omega 40.00 66.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -30.0000 26

14 omega 87.00 178.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 38.0000 -180.0000 91

15 omega 46.00 71.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 120.0000 25

16 omega 37.00 70.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 150.0000 33

17 omega 42.00 70.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -60.0000 28

18 omega 89.00 145.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 -132.0000 56

19 omega 82.00 146.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 74.0000 64

20 omega 82.00 148.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -30.0000 66

21 omega 38.00 71.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -150.0000 33

22 omega 38.00 70.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 150.0000 32

23 omega 92.00 147.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 150.0000 55

24 omega 86.00 136.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 38.0000 120.0000 50

25 omega 143.00 175.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 38.0000 120.0000 32

26 omega 43.00 69.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 74.0000 26
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0584400000
_diffrn_orient_matrix_UB_12      -0.1024772000
_diffrn_orient_matrix_UB_13      -0.0673933000
_diffrn_orient_matrix_UB_21      -0.0164881000
_diffrn_orient_matrix_UB_22      0.0501241000
_diffrn_orient_matrix_UB_23      -0.0865476000
_diffrn_orient_matrix_UB_31      0.1315310000
_diffrn_orient_matrix_UB_32      -0.0182610000
_diffrn_orient_matrix_UB_33      -0.0161508000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12066
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         5.77
_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    0.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81815
_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    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7231
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0670
_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^)+(0.0980P)^2^+0.9034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                5909
_reflns_number_total             7231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm34621d.txt
_cod_data_source_block           tao1cult
_cod_original_cell_volume        2080.31(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215089
_reflns_odcompleteness_completeness 97.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13