Structural Studies on the Radical Cations of Benzene, Naphthalene, Biphenylene, and Anthracene Fully Annelated with Bicyclo[2.2.2]octene Frameworks [J.Am. Chem.Soc.2000,122, 10007-10016].
Akira Matsuura; Tohru Nishinaga; Koichi Komatsu; Journal of the American Chemical Society 129 (2007) 14830–14830; doi:10.1021/ja077519g

data_4110250
_publ_section_title
;
 Structural Studies on the Radical Cations of Benzene, Naphthalene,
 Biphenylene, and Anthracene Fully Annelated with Bicyclo[2.2.2]octene
 Frameworks [J.Am. Chem.Soc.2000,122, 10007-10016].
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14830
_journal_page_last               14830
_journal_paper_doi               10.1021/ja077519g
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C24 H30 Cl1, C2 H2 Cl4, Cl6 Sb'
_chemical_formula_sum            'C26 H32 Cl11 Sb'
_chemical_formula_weight         856.22
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.344(4)
_cell_length_b                   12.128(2)
_cell_length_c                   15.010(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3339.4(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area 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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19567
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.7242
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     706
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          1.034
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+2.7708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                3457
_reflns_number_total             3992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077519gsi20070929_035712.cif
_cod_data_source_block           9yama
_cod_original_cell_volume        3339.3(11)
_cod_database_code               4110250