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_4104340
_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_sum            'C100 H69 Cl3 F30 N8 O2 Zn2'
_chemical_formula_weight         2221.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.6514(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9948(4)
_cell_length_b                   39.4282(8)
_cell_length_c                   16.3092(4)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.68
_cell_volume                     9080.7(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Crystal Clear'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            89306
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.9641
_exptl_absorpt_correction_T_min  0.8976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1445
_refine_ls_number_reflns         16700
_refine_ls_number_restraints     584
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1514P)^2^+32.8162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2700
_reflns_number_gt                12081
_reflns_number_total             16700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900220y_si_004.cif
_cod_data_source_block           zn
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4104340