How do substituents affect silole emission?
Engui Zhao; Jacky W. Y. Lam; Yuning Hong; Jianzhao Liu; Qian Peng; Jianhua Hao; Herman H. Y. Sung; Ian D. Williams; Ben Zhong Tang; Journal of Materials Chemistry C 1 (2013) 5661–5668; doi:10.1039/C3TC30880D

data_7233503
_publ_section_title
;
 How do substituents affect silole emission?
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5661
_journal_page_last               5668
_journal_paper_doi               10.1039/C3TC30880D
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C39 H34 Si2'
_chemical_formula_sum            'C39 H34 Si2'
_chemical_formula_weight         558.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.794(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8276(4)
_cell_length_b                   11.9360(3)
_cell_length_c                   15.0270(3)
_cell_measurement_reflns_used    4532
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.5772
_cell_measurement_theta_min      3.3698
_cell_volume                     3265.02(13)
_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      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
1 omega -24.00 41.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -99.0000 90.0000 65
2 omega -84.00 -28.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 77.0000 60.0000 56
3 omega -124.00 -52.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 -57.0000 60.0000 72
4 omega 36.00 127.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 38.0000 0.0000 91
5 omega -139.00 -53.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 178.0000 90.0000 86
6 omega 37.00 72.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 0.0000 35
7 omega 38.00 85.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -111.0000 -30.0000 47
8 omega 123.00 149.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 50.0000 26
9 omega 37.00 63.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 60.0000 26
10 omega 38.00 70.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 120.0000 32
11 omega 38.00 148.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -90.0000 110
12 omega 39.00 68.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -90.0000 29
13 omega 42.00 177.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 12.0000 0.0000 135
14 omega 39.00 71.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 150.0000 32
15 omega 37.00 70.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 30.0000 33
16 omega 40.00 71.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 90.0000 31
17 omega 46.00 78.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -60.0000 32
18 omega 88.00 178.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 30.0000 90
19 omega 40.00 104.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 50.0000 64
20 omega -16.00 61.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -38.0000 -150.0000 77
21 omega 38.00 149.00 1.0000 7.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 117.0000 111
22 omega -65.00 -40.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 57.0000 150.0000 25
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0461359000
_diffrn_orient_matrix_UB_12      0.0703245000
_diffrn_orient_matrix_UB_13      0.0681174000
_diffrn_orient_matrix_UB_21      0.0922547000
_diffrn_orient_matrix_UB_22      -0.0590409000
_diffrn_orient_matrix_UB_23      0.0041241000
_diffrn_orient_matrix_UB_31      0.0244432000
_diffrn_orient_matrix_UB_32      0.0906708000
_diffrn_orient_matrix_UB_33      -0.0501329000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17680
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         4.79
_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    1.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37088
_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    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0883P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                4495
_reflns_number_total             5703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3265.01(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7233503
_reflns_odcompleteness_completeness 98.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13