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_4101925
_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         'C77 H14 Cu2 F35 N7 O2, 1.5(C2 H4 Cl2)'
_chemical_formula_sum            'C80 H20 Cl3 Cu2 F35 N7 O2'
_chemical_formula_weight         2009.46
_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                97.239(5)
_cell_angle_beta                 95.604(5)
_cell_angle_gamma                117.085(5)
_cell_formula_units_Z            2
_cell_length_a                   14.780(5)
_cell_length_b                   15.482(5)
_cell_length_c                   20.108(5)
_cell_measurement_reflns_used    4568
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.32
_cell_volume                     4001(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 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14793
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1978
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         11838
_refine_ls_number_restraints     774
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1289P)^2^+6.2873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                7502
_reflns_number_total             11838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909929s_si_003.cif
_cod_data_source_block           81201saito
_cod_database_code               4101925