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_4001216
_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            'C42 H52 S Si2'
_chemical_formula_weight         645.11
_chemical_name_systematic
5,12-bis(triisopropylsilylethynyl)tetraceno[2,3-b]thiophene
_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                75.650(9)
_cell_angle_beta                 86.542(13)
_cell_angle_gamma                81.391(8)
_cell_formula_units_Z            1
_cell_length_a                   7.6335(7)
_cell_length_b                   7.6550(8)
_cell_length_c                   16.8281(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    125
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     941.65(14)
_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      125
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.807
_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  0.044
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10170
_diffrn_reflns_theta_full        25.198
_diffrn_reflns_theta_max         30.729
_diffrn_reflns_theta_min         2.774
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       platelet
_exptl_crystal_F_000             345.654
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0115
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4693
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.000691
_refine_ls_structure_factor_coef Fsqd
_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: 
 0.141E+04 0.234E+04 0.138E+04 562. 127. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2233
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2233
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                4693
_reflns_number_total             4704
_reflns_threshold_expression     I>-3.0\s(I)
_cod_data_source_file            cm800644y-file001.cif
_cod_data_source_block           TIPSE-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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C10.53 H11.80 S0.28 Si0.50'
_cod_database_code               4001216