Fully π-Conjugated Helices from Oxidative Cleavage of meso-Aryl-Substituted Expanded Porphyrins
Shohei Saito; Ko Furukawa; Atsuhiro Osuka; Journal of the American Chemical Society 132 (2010) 2128–2129; doi:10.1021/ja909929s

data_4101924
_publ_section_title
;
 Fully \p-Conjugated Helices from Oxidative Cleavage of
 meso-Aryl-Substituted Expanded Porphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2128
_journal_page_last               2129
_journal_paper_doi               10.1021/ja909929s
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C88 H16 Cu2 F40 N8 O2'
_chemical_formula_sum            'C88 H16 Cu2 F40 N8 O2'
_chemical_formula_weight         2104.19
_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                 114.3080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.112(3)
_cell_length_b                   18.9019(12)
_cell_length_c                   27.3436(18)
_cell_measurement_reflns_used    9263
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.29
_cell_volume                     18423(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43584
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.8421
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8272
_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         0.949
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1413
_refine_ls_number_reflns         14470
_refine_ls_number_restraints     1398
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0961P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                9602
_reflns_number_total             14470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909929s_si_002.cif
_cod_data_source_block           90602saito
_cod_database_code               4101924