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_4001219
_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            'C38 H50 S Si2'
_chemical_formula_weight         595.05
_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             07-11-09
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                68.223(11)
_cell_angle_beta                 86.768(9)
_cell_angle_gamma                85.011(8)
_cell_formula_units_Z            1
_cell_length_a                   8.3354(8)
_cell_length_b                   10.4582(10)
_cell_length_c                   11.0523(15)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     891.01(18)
_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 0.875
_diffrn_measured_fraction_theta_max 0.739
_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  0.049
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10144
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         32.971
_diffrn_reflns_theta_min         3.116
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_F_000             271.952
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.9614
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1806
_refine_ls_R_factor_gt           0.1132
_refine_ls_shift/su_max          0.004177
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2489
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2489
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              -15
_reflns_number_gt                2546
_reflns_number_total             8137
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            cm800644y-file001.cif
_cod_data_source_block           TIPSE-thio-ant
_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        'C18.50 S0.69 Si1'
_cod_database_code               4001219