Unusual Interchromophoric Interactions in β,β' Directly and Doubly Linked Corrole Dimers: Prohibited Electronic Communication and Abnormal Singlet Ground States
Sung Cho; Jong Min Lim; Satoru Hiroto; Pyosang Kim; Hiroshi Shinokubo; Atsuhiro Osuka; Dongho Kim; Journal of the American Chemical Society 131 (2009) 6412–6420; doi:10.1021/ja900220y

data_4104338
_publ_section_title
;
 Unusual Interchromophoric Interactions in \b,\b' Directly and Doubly
 Linked Corrole Dimers: Prohibited Electronic Communication and Abnormal
 Singlet Ground States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6412
_journal_page_last               6420
_journal_paper_doi               10.1021/ja900220y
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C74 H16 F30 N8, C14 O, C7'
_chemical_formula_sum            'C95 H16 F30 N8 O'
_chemical_formula_weight         1855.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 92.241(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.63(3)
_cell_length_b                   6.521(7)
_cell_length_c                   40.62(4)
_cell_measurement_reflns_used    1509
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.41
_cell_volume                     7578(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      90(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1100
_diffrn_reflns_av_sigmaI/netI    0.1391
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            17027
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9495
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1878
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1761P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.3159
_reflns_number_gt                2945
_reflns_number_total             6630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900220y_si_002.cif
_cod_data_source_block           61207hiroto
_cod_database_code               4104338