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_4102470
_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 H12 F20 N6 Ni2 O2, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C58 H20 Cl4 F20 N6 Ni2 O2'
_chemical_formula_weight         1472.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.521(5)
_cell_angle_beta                 103.388(5)
_cell_angle_gamma                103.748(5)
_cell_formula_units_Z            2
_cell_length_a                   12.107(5)
_cell_length_b                   12.881(5)
_cell_length_c                   18.510(5)
_cell_measurement_reflns_used    10321
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.5
_cell_volume                     2612.4(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13634
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_correction_T_min  0.7431
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.757
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         10312
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0695
_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^)+(0.1157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.2034
_reflns_number_gt                6782
_reflns_number_total             10312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101040s_si_002.cif
_cod_data_source_block           90129ko
_cod_database_code               4102470