Effect of Molecular Packing on Field-Effect Performance of Single Crystals of Thienyl-Substituted Pyrenes
Ashizawa, Minoru; Yamada, Koichi; Fukaya, Atsuko; Kato, Reizo; Hara, Kouji; Takeya, Jun; Chemistry of Materials 20 (2008) 4883–; doi:10.1021/cm703499q

data_4001142
_publ_section_title
;
 Effect of Molecular Packing on Field-Effect Performance of Single
 Crystals of Thienyl-Substituted Pyrenes
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4883
_journal_paper_doi               10.1021/cm703499q
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'C22 H22 S4 '
_chemical_formula_sum            'C22 H22 S4'
_chemical_formula_weight         414.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.278(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.948(2)
_cell_length_b                   11.007(6)
_cell_length_c                   27.36(1)
_cell_measurement_reflns_used    2034
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     1188.9(10)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.71
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9963
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             436.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.67
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2710
_refine_ls_R_factor_gt           0.1163
_refine_ls_shift/su_max          0.0160
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3397
_reflns_number_gt                1777
_reflns_number_total             2710
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            cm703499q-file001.cif
_cod_data_source_block           '_1a'
_cod_original_cell_volume        1188(1)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C22 H22 S4 '
_cod_database_code               4001142