Reversible σ-Bond Formation in Bowl-Shaped π-Radical Cations: The Effects of Curved and Planar Structures.
Yokoi, Hiroki; Hiroto, Satoru; Shinokubo, Hiroshi; Journal of the American Chemical Society 140 (2018) 4649–4655; doi:10.1021/jacs.8b00798

data_4132039
_publ_section_title
;
 Reversible \s-Bond Formation in Bowl-Shaped \p-Radical Cations: The
 Effects of Curved and Planar Structures.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4649
_journal_page_last               4655
_journal_paper_doi               10.1021/jacs.8b00798
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C100 H94 N2, 2(Cl6 Sb), C6 H5 Cl'
_chemical_formula_sum            'C106 H99 Cl13 N2 Sb2'
_chemical_formula_weight         2105.22
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
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_cell_angle_beta                 104.903(2)
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_cell_formula_units_Z            2
_cell_length_a                   17.484(8)
_cell_length_b                   18.351(8)
_cell_length_c                   18.671(9)
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_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     4842(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
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_computing_structure_solution    SIR97
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_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
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_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       22
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_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48579
_diffrn_reflns_point_group_measured_fraction_full 0.991
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_exptl_absorpt_coefficient_mu    0.966
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_exptl_absorpt_correction_T_min  0.895
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_number_reflns         21568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0927
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1343P)^2^+2.2769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             21568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b00798_si_002.cif
_cod_data_source_block           shelxl
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_shelx_estimated_absorpt_t_min   0.723
_shelx_estimated_absorpt_t_max   0.962
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_shelx_res_checksum              40816
_shelx_hkl_checksum              36172