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_7233504
_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         'C50 H46 Si3, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H50 Cl4 Si3'
_chemical_formula_weight         900.99
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.987(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2522(2)
_cell_length_b                   24.9636(4)
_cell_length_c                   18.4374(4)
_cell_measurement_reflns_used    8619
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4589
_cell_measurement_theta_min      3.0455
_cell_volume                     5002.82(17)
_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 0.980
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
1 omega 37.00 73.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 150.0000 36
2 omega -69.00 -22.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -57.0000 -180.0000 47
3 omega -21.00 18.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -57.0000 -180.0000 39
4 omega -112.00 -18.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 125.0000 -180.0000 94
5 omega 25.00 124.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 60.0000 99
6 omega -7.00 79.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -66.0000 -77.0000 86
7 omega -6.00 68.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -38.0000 90.0000 74
8 omega -136.00 -44.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 12.0000 150.0000 92
9 omega 89.00 178.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 38.0000 90.0000 89
10 omega 51.00 83.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 30.0000 32
11 omega 88.00 118.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -120.0000 30
12 omega 38.00 70.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -180.0000 32
13 omega 44.00 73.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 90.0000 29
14 omega 44.00 71.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 150.0000 27
15 omega 39.00 67.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -120.0000 28
16 omega 41.00 85.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -111.0000 -30.0000 44
17 omega 38.00 66.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -150.0000 28
18 omega 88.00 172.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 64.0000 -180.0000 84
19 omega 39.00 148.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 0.0000 109
20 omega 39.00 69.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 60.0000 30
21 omega 93.00 148.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 60.0000 55
22 omega 84.00 149.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 150.0000 65
23 omega 38.00 74.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -60.0000 36
24 omega 80.00 163.00 1.0000 22.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 120.0000 83
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0303795000
_diffrn_orient_matrix_UB_12      -0.0462879000
_diffrn_orient_matrix_UB_13      0.0591640000
_diffrn_orient_matrix_UB_21      -0.0786565000
_diffrn_orient_matrix_UB_22      0.0081467000
_diffrn_orient_matrix_UB_23      -0.0992728000
_diffrn_orient_matrix_UB_31      0.0192262000
_diffrn_orient_matrix_UB_32      -0.0399950000
_diffrn_orient_matrix_UB_33      -0.0887332000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15006
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.05
_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    3.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28463
_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    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.055
_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     270
_refine_ls_number_reflns         4381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0973P)^2^+6.2458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                4105
_reflns_number_total             4381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_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        5002.81(16)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7233504
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13