Butane-1,4-diyl dications stabilized by steric factors: electrochiroptical response systems based on reversible interconversion between dihydro[5]helicene-type electron acceptors and electron-donating 1,1'-binaphthyls.
Ohta, Eisuke; Higuchi, Hiroki; Kawai, Hidetoshi; Fujiwara, Kenshu; Suzuki, Takanori; Organic & biomolecular chemistry 3 (2005) 3024–3031; doi:10.1039/b506435j

data_7150220
_publ_section_title
;
 Butane-1,4-diyl dications stabilized by steric factors:
 electrochiroptical response systems based on reversible
 interconversion between dihydro[5]helicene-type electron acceptors and
 electron-donating 1,1'-binaphthyls.
;
_journal_issue                   16
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3024
_journal_page_last               3031
_journal_paper_doi               10.1039/b506435j
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C49.5 H30 Cl15 O2 Sb2'
_chemical_formula_weight         1432.07
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_date             'Thu Jun 9 10:47:37 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   57.17(1)
_cell_length_b                   35.880(9)
_cell_length_c                   10.483(3)
_cell_measurement_reflns_used    11176
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     21503(9)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.9692
_diffrn_measured_fraction_theta_max 0.9692
_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  0.144
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41676
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.62
_refine_diff_density_min         -1.66
_refine_ls_abs_structure_Flack   0.17(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.451
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     610
_refine_ls_number_reflns         6324
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                1582
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b506435j.txt
_cod_data_source_block           050516r
_cod_original_cell_volume        21504(8)
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_original_formula_sum        'C99 H60 Cl30 O4 Sb4 '
_cod_database_code               7150220