Benzo[1,2-b:4,5-b']bis[b]benzothiophene as solution processible organic semiconductor for field-effect transistors.
Gao, Peng; Beckmann, Dirk; Tsao, Hoi Nok; Feng, Xinliang; Enkelmann, Volker; Pisula, Wojciech; Müllen, Klaus; Chemical communications (Cambridge, England)  (2008) 1548–1550; doi:10.1039/b717608b

data_7103003
_publ_section_title
;
 Benzo[1,2-b:4,5-b']bis[b]benzothiophene as solution processible
 organic semiconductor for field-effect transistors.
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_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1548
_journal_page_last               1550
_journal_paper_doi               10.1039/b717608b
_journal_year                    2008
_chemical_formula_moiety         'C26 H26 S2'
_chemical_formula_sum            'C26 H26 S2'
_chemical_formula_weight         402.62
_space_group_IT_number           2
_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
_audit_creation_date             07-12-12
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                89.8540(12)
_cell_angle_beta                 79.5940(13)
_cell_angle_gamma                79.1590(13)
_cell_formula_units_Z            1
_cell_length_a                   4.5840(4)
_cell_length_b                   9.2230(5)
_cell_length_c                   12.4880(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     509.75(6)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10704
_diffrn_reflns_theta_full        25.257
_diffrn_reflns_theta_max         28.701
_diffrn_reflns_theta_min         4.502
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.271
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_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
_exptl_crystal_F_000             214
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000257
_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:
3.16 0.205 1.19
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0565
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0565
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2103
_reflns_number_total             2584
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            b717608b.txt
_cod_data_source_block           gao2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7103003