Antiaromatic planar cyclooctatetraene: a strategy for developing ambipolar semiconductors for field effect transistors
Tohru Nishinaga; Takeshi Ohmae; Kazunari Aita; Masayoshi Takase; Masahiko Iyoda; Tatsuya Arai; Yoshihito Kunugi; Chem.Commun. 49 (2013) 5354–; doi:10.1039/c3cc41764f

data_7109364
_publ_section_title
;
 Antiaromatic planar cyclooctatetraene: a strategy for developing
 ambipolar semiconductors for field effect transistors
;
_journal_name_full               Chem.Commun.
_journal_page_first              5354
_journal_paper_doi               10.1039/c3cc41764f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C60 H84 S6 Si4'
_chemical_formula_weight         1109.99
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.010(2)
_cell_angle_beta                 87.452(2)
_cell_angle_gamma                74.597(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7404(14)
_cell_length_b                   15.0150(15)
_cell_length_c                   15.4645(15)
_cell_measurement_temperature    123(2)
_cell_volume                     3116.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD aarea detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13390
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+0.4301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                7159
_reflns_number_total             8889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41764f.txt
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109364