Dinaphtho[1,2-b:2′,1′-d]chalcogenophenes: Comprehensive Investigation of the Effect of the Chalcogen Atoms in the Phenacene-Type π-Electronic Cores
Mitsui, Chikahiko; Okamoto, Toshihiro; Matsui, Hiroyuki; Yamagishi, Masakazu; Matsushita, Takeshi; Soeda, Junshi; Miwa, Kazumoto; Sato, Hiroyasu; Yamano, Akihito; Uemura, Takafumi; Takeya, Jun; Chemistry of Materials 25 (2013) 3952–; doi:10.1021/cm303376g

data_4001831
_publ_section_title
;
 Dinaphtho[1,2-b:2&#x2032;,1&#x2032;-d]chalcogenophenes: Comprehensive
 Investigation of the Effect of the Chalcogen Atoms in the Phenacene-Type
 \p-Electronic Cores
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3952
_journal_paper_doi               10.1021/cm303376g
_journal_volume                  25
_journal_year                    2013
_chemical_formula_moiety         'C20 H12 Se'
_chemical_formula_sum            'C20 H12 Se'
_chemical_formula_weight         331.27
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.7290(3)
_cell_length_b                   26.7472(12)
_cell_length_c                   7.7813(4)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      3.03
_cell_volume                     1400.49(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8433
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.670
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             664.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1292
_refine_ls_number_restraints     94
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0342P)^2^+5.0367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                699
_reflns_number_total             1292
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm303376g_si_003.cif
_cod_data_source_block           DNSe-W
_cod_original_cell_volume        1400.51(12)
_cod_database_code               4001831