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_4103560
_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, 3(C60), 4(C Cl3)'
_chemical_formula_sum            'C416 H216 Cl12 N24 Ni4'
_chemical_formula_weight         6210.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 90.049(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.506(3)
_cell_length_b                   27.945(3)
_cell_length_c                   26.552(3)
_cell_measurement_reflns_used    5637
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.25
_cell_volume                     19667(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.1952
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            101284
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.73
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.8815
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2709
_refine_ls_number_reflns         34592
_refine_ls_number_restraints     2157
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2242
_reflns_number_gt                11913
_reflns_number_total             34592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107814s_si_003.cif
_cod_data_source_block           00126so
_cod_original_cell_volume        19668(4)
_cod_database_code               4103560