Molecular engineering to improve the charge carrier balance in single-layer silole-based OLEDs
Aubouy, Laurent; Huby, Nolwenn; Hirsch, Lionel; van der Lee, Arie; Gerbier, Philippe; New Journal of Chemistry 33 (2009) 1290–; doi:10.1039/b900780f

data_7053791
_publ_section_title
;
 Molecular engineering to improve the charge carrier balance in
 single-layer silole-based OLEDs
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1290
_journal_paper_doi               10.1039/b900780f
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C56 H44 Br2 Cl4 Si2'
_chemical_formula_sum            'C56 H44 Br2 Cl4 Si2'
_chemical_formula_weight         1074.78
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_alpha                90
_cell_angle_beta                 98.256(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8694(8)
_cell_length_b                   14.3213(8)
_cell_length_c                   26.3741(14)
_cell_measurement_reflns_used    10077
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.4427
_cell_measurement_theta_min      2.7005
_cell_volume                     5184.3(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2006)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details
;
1 omega -54.00 61.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 30.0000 -79.0000 0.0000 0.0000 0.0000 115

2 omega -54.00 61.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 30.0000 -79.0000 90.0000 0.0000 0.0000 115

3 omega -54.00 61.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 30.0000 -79.0000 180.0000 0.0000 0.0000 115

4 omega -54.00 61.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 30.0000 -79.0000 270.0000 0.0000 0.0000 115

5 omega -111.00 10.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -25.0000 -80.0000 100.0000 0.0000 0.0000 121

6 omega -116.00 71.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -25.0000 -10.0000 180.0000 0.0000 0.0000 187

7 omega -110.00 12.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -25.0000 -80.0000 0.0000 0.0000 0.0000 122

;
_diffrn_measurement_device       'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.0126722596
_diffrn_orient_matrix_UB_12      -0.0166904149
_diffrn_orient_matrix_UB_13      0.0254310468
_diffrn_orient_matrix_UB_21      -0.0284439785
_diffrn_orient_matrix_UB_22      0.0359184683
_diffrn_orient_matrix_UB_23      0.0090506787
_diffrn_orient_matrix_UB_31      -0.0412597059
_diffrn_orient_matrix_UB_32      -0.0297923648
_diffrn_orient_matrix_UB_33      -0.0033308947
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.059
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_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
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_diffrn_reflns_theta_max         32.549
_diffrn_reflns_theta_min         2.707
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ' 30 frames'
_diffrn_standards_number         ' 2 frames'
_exptl_absorpt_coefficient_mu    1.852
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_exptl_absorpt_process_details
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellow transparant'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184.027
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3634
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000882
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
5.02 -5.94 3.60 -1.40
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0720
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_reflns_limit_h_max              19
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_reflns_limit_k_min              0
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_reflns_limit_l_min              0
_reflns_number_gt                3634
_reflns_number_total             8532
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0391
_oxford_refine_ls_scale          0.6414(7)
_oxford_reflns_number_all        8532
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            b900780fsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5184.4(5)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7053791