A Stable Non-Kekulé Singlet Biradicaloid from meso-Free 5,10,20,25-Tetrakis(Pentafluorophenyl)-Substituted [26]Hexaphyrin(1.1.1.1.1.1)
Taro Koide; Ko Furukawa; Hiroshi Shinokubo; Jae-Yoon Shin; Kil Suk Kim; Dongho Kim; Atsuhiro Osuka; Journal of the American Chemical Society 132 (2010) 7246–7247; doi:10.1021/ja101040s

data_4102471
_publ_section_title
;
 A Stable Non-Kekul\'e Singlet Biradicaloid from meso-Free
 5,10,20,25-Tetrakis(Pentafluorophenyl)-Substituted
 [26]Hexaphyrin(1.1.1.1.1.1)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7246
_journal_page_last               7247
_journal_paper_doi               10.1021/ja101040s
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C54 H16 F20 N6 O2, 4(C2 H4 Cl2)'
_chemical_formula_sum            'C62 H32 Cl8 F20 N6 O2'
_chemical_formula_weight         1556.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 113.082(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.068(4)
_cell_length_b                   27.269(7)
_cell_length_c                   11.909(4)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.470
_cell_volume                     3007.8(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29039
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_correction_T_min  0.8281
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+10.2179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2555
_reflns_number_gt                4709
_reflns_number_total             6862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101040s_si_003.cif
_cod_data_source_block           90222-1
_cod_original_cell_volume        3007.6(17)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_database_code               4102471