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_4108593
_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), 2(C9 H9 Br3), 8(C H4 O), 14(H2 O)             
;
_chemical_formula_sum            'C386 H348 Br6 N18 O22'
_chemical_formula_weight         6070.53
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2007-08-03
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   23.8971(6)
_cell_length_b                   23.8971(6)
_cell_length_c                   50.1378(12)
_cell_measurement_reflns_used    21667
_cell_measurement_temperature    110.1
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      4.5
_cell_volume                     24796.3(11)
_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    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.059
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            32774
_diffrn_reflns_theta_full        39.97
_diffrn_reflns_theta_max         39.97
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.819
_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    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             9528.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.87
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.484
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3281
_refine_ls_R_factor_gt           0.1545
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+172.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4376
_reflns_number_gt                2573
_reflns_number_total             3281
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja804885k_si_002.cif
_cod_data_source_block           '_H060628L'
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_original_formula_sum        'C386 H348 Br6 N18 O22 '
_cod_database_code               4108593