Anisotropic Electron Transport Properties in Sumanene Crystal
Toru Amaya; Shu Seki; Toshiyuki Moriuchi; Kana Nakamoto; Takuto Nakata; Hiroyuki Sakane; Akinori Saeki; Seiichi Tagawa; Toshikazu Hirao; Journal of the American Chemical Society 131 (2009) 408–409; doi:10.1021/ja805997v

data_4103787
_publ_contact_author_address
;
Department of Applied Chemistry, 
Graduate School of Engineering, 
Osaka University, Suita, 
Osaka 565-0871, Japan
;
_publ_contact_author_email       ' hirao@chem.eng.osaka-u.ac.jp '
_publ_contact_author_fax         ' +81-6-6879-7415 '
_publ_contact_author_name        ' Toshikazu Hirao '
_publ_contact_author_phone       ' +81-6-6879-7413 '
_publ_section_title
;
 Anisotropic Electron Transport Properties in Sumanene Crystal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              408
_journal_page_last               409
_journal_paper_doi               10.1021/ja805997v
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C21 H12 '
_chemical_formula_sum            'C21 H12'
_chemical_formula_weight         264.33
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.6402(3)
_cell_length_b                   16.6402(3)
_cell_length_c                   7.7024(1)
_cell_measurement_reflns_used    4946
_cell_measurement_temperature    277.2
_cell_measurement_theta_max      67.9
_cell_measurement_theta_min      5.3
_cell_volume                     1847.03(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 5.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6606
_diffrn_reflns_theta_max         67.92
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_coef       0.0191
_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   0.788
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     81
_refine_ls_number_reflns         687
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          -0.0010
_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         0.0862
_reflns_number_gt                687
_reflns_number_total             697
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja805997v_si_001.cif
_cod_data_source_block           080628amaya
_cod_original_cell_volume        1847.03(6)
_cod_original_sg_symbol_H-M      'R 3 c '
_cod_original_formula_sum        'C21 H12 '
_cod_database_code               4103787