A Self-Assembled Organic Capsule Formed from the Union of Six Hexagram-Shaped Amphiphile Molecules
Shuichi Hiraoka; Koji Harano; Motoo Shiro; Mitsuhiko Shionoya; Journal of the American Chemical Society 130 (2008) 14368–14369; doi:10.1021/ja804885k

data_4108594
_publ_contact_author_email       shionoya@chem.s.u-tokyo.ac.jp
_publ_contact_author_fax         ' +81-3-5841-8060 '
_publ_contact_author_name        'Mistuhiko Shionoya'
_publ_contact_author_phone       ' +81-3-5841-8060 '
_publ_section_title
;
 A Self-Assembled Organic Capsule Formed from the Union of Six
 Hexagram-Shaped Amphiphile Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14368
_journal_page_last               14369
_journal_paper_doi               10.1021/ja804885k
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         '6(C60 H45 N3), 16(C2 H3 N) '
_chemical_formula_sum            'C392 H318 N34'
_chemical_formula_weight         5505.05
_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'
_audit_creation_date             2008-06-18
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                70.590(3)
_cell_angle_beta                 85.200(3)
_cell_angle_gamma                64.466(3)
_cell_formula_units_Z            1
_cell_length_a                   20.0400(9)
_cell_length_b                   21.6580(11)
_cell_length_c                   21.7027(10)
_cell_measurement_reflns_used    61056
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.0
_cell_volume                     7996.8(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla, 2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            65890
_diffrn_reflns_theta_full        50.50
_diffrn_reflns_theta_max         50.50
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             2908.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.538
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1425
_refine_ls_number_reflns         16574
_refine_ls_R_factor_gt           0.1452
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4273
_reflns_number_gt                10735
_reflns_number_total             16574
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja804885k_si_003.cif
_cod_data_source_block           '_RGK1158'
_cod_original_cell_volume        7996.7(7)
_cod_original_formula_sum        'C392 H318 N34 '
_cod_database_code               4108594