Protonated [4n]π and [4n+2]π Octaphyrins Choose Their Möbius/Hückel Aromatic Topology
Jong Min Lim; Jae-Yoon Shin; Yasuo Tanaka; Shohei Saito; Atsuhiro Osuka; Dongho Kim; Journal of the American Chemical Society 132 (2010) 3105–3114; doi:10.1021/ja909744z

data_4102009
_publ_section_title
;
 Protonated [4n]\p and [4n+2]\p Octaphyrins Choose Their M\"obius/H\"uckel
 Aromatic Topology
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3105
_journal_page_last               3114
_journal_paper_doi               10.1021/ja909744z
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C88 H24 F40 N8, 2(C2 F3 O2), O'
_chemical_formula_sum            'C92 H24 F46 N8 O5'
_chemical_formula_weight         2195.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 108.491(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.518(5)
_cell_length_b                   25.907(4)
_cell_length_c                   15.380(2)
_cell_measurement_reflns_used    6405
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.21
_cell_volume                     13044(3)
_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_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0975
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33009
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.9446
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4344
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details          ' '
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                5162
_reflns_number_total             11722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909744z_si_002.cif
_cod_data_source_block           90326saito
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4102009