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_7215090
_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'
_chemical_formula_sum            'C50 H38 Si'
_chemical_formula_weight         666.89
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled Jan 17 2012 15:45:47, GUI svn.r4036)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5955(3)
_cell_length_b                   10.43900(10)
_cell_length_c                   13.54670(10)
_cell_measurement_reflns_used    9505
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.4290
_cell_measurement_theta_min      3.6636
_cell_volume                     3619.06(6)
_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
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
1 omega 37.00 68.20 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 30.0000 39

2 omega -9.00 50.20 0.8000 3.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -113.0000 53.0000 74

3 omega -112.00 -26.40 0.8000 5.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 125.0000 -90.0000 107

4 omega -14.00 75.60 0.8000 5.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -57.0000 150.0000 112

5 omega 11.00 126.20 0.8000 5.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 19.0000 -30.0000 144

6 omega -86.00 3.60 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 64.0000 120.0000 112

7 omega -68.00 8.00 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 25.0000 90.0000 95

8 omega 39.00 71.00 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 90.0000 40

9 omega 40.00 71.20 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -180.0000 39

10 omega 39.00 71.00 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 0.0000 40

11 omega 51.00 83.00 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -150.0000 40

12 omega 39.00 70.20 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -90.0000 39

13 omega 37.00 61.80 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -120.0000 31

14 omega 41.00 70.60 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -60.0000 37

15 omega 41.00 70.60 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 120.0000 37

16 omega 41.00 70.60 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 150.0000 37

17 omega 41.00 70.60 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -30.0000 37

18 omega 104.00 172.00 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 -90.0000 85

19 omega 43.00 177.40 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 0.0000 -120.0000 168

20 omega 125.00 149.00 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 -115.0000 30

21 omega 42.00 123.60 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 120.0000 102

22 omega 39.00 148.60 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -30.0000 137

23 omega 49.00 110.60 0.8000 12.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 -115.0000 77
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0896621000
_diffrn_orient_matrix_UB_12      0.0866163000
_diffrn_orient_matrix_UB_13      -0.0101862000
_diffrn_orient_matrix_UB_21      0.0298959000
_diffrn_orient_matrix_UB_22      -0.0078404000
_diffrn_orient_matrix_UB_23      0.0582522000
_diffrn_orient_matrix_UB_31      0.0632205000
_diffrn_orient_matrix_UB_32      -0.1192687000
_diffrn_orient_matrix_UB_33      -0.0112637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21793
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         5.35
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88035
_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    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0597P)^2^+0.4033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                5615
_reflns_number_total             6474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm34621d.txt
_cod_data_source_block           tao2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7215090
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13