Trialkylsilylethynyl-Functionalized Tetraceno[2,3-b]thiophene and Anthra[2,3-b]thiophene Organic Transistors
Tang, Ming L.; Reichardt, Anna D.; Siegrist, Theo; Mannsfeld, Stefan C. B.; Bao, Zhenan; Chemistry of Materials 20 (2008) 4669–; doi:10.1021/cm800644y

data_4001218
_publ_section_title
;
 Trialkylsilylethynyl-Functionalized Tetraceno[2,3-b]thiophene and
 Anthra[2,3-b]thiophene Organic Transistors
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4669
_journal_paper_doi               10.1021/cm800644y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'C28 H26 S2 Si2'
_chemical_formula_weight         482.81
_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
_cell_angle_alpha                75.43
_cell_angle_beta                 77.40
_cell_angle_gamma                84.70
_cell_formula_units_Z            1
_cell_length_a                   5.93
_cell_length_b                   10.00
_cell_length_c                   11.53
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     645.295
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_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    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4327
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.457
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             249.363
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.33
_refine_ls_extinction_coef       -20(20)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.2246
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          2.802155
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2170
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2170
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1274
_reflns_number_total             2054
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            cm800644y-file001.cif
_cod_data_source_block           TMSE-thio-tet
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        645.21832(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C7.14 H6.50 S0.37 Si0.50'
_cod_database_code               4001218