A Porphyrin Nanobarrel That Encapsulates C60
Jianxin Song; Naoki Aratani; Hiroshi Shinokubo; Atsuhiro Osuka; Journal of the American Chemical Society 132 (2010) 16356–16357; doi:10.1021/ja107814s

data_4103559
_publ_section_title
;
 A Porphyrin Nanobarrel That Encapsulates C60
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16356
_journal_page_last               16357
_journal_paper_doi               10.1021/ja107814s
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'C232 H216 N24 Ni4, 13.3(C4 H8 O), 9.7(C Cl3)'
_chemical_formula_sum            'C294.89 H322.38 Cl29.11 N24 Ni4 O13.3'
_chemical_formula_weight         5682.23
_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                93.557(2)
_cell_angle_beta                 111.810(2)
_cell_angle_gamma                109.403(2)
_cell_formula_units_Z            1
_cell_length_a                   17.517(2)
_cell_length_b                   21.513(2)
_cell_length_c                   22.412(3)
_cell_measurement_reflns_used    8908
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.44
_cell_volume                     7228.1(14)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46705
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2972.9
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1962
_refine_ls_number_reflns         31147
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0792
_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^)+(0.1230P)^2^+10.0888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2386
_reflns_number_gt                19407
_reflns_number_total             31147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107814s_si_002.cif
_cod_data_source_block           00727so
_cod_original_cell_volume        7227.8(14)
_cod_original_formula_sum        'C294.89 H322.38 Cl29.11 N24 Ni4 O13.30'
_cod_database_code               4103559