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_4108595
_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         'C57 H39 N3, H2 O '
_chemical_formula_sum            'C57 H41 N3 O'
_chemical_formula_weight         783.97
_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             2008-04-23
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                76.0841(19)
_cell_angle_beta                 88.684(2)
_cell_angle_gamma                75.237(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9038(4)
_cell_length_b                   15.5360(5)
_cell_length_c                   16.0430(7)
_cell_measurement_reflns_used    9631
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      4.6
_cell_volume                     2081.24(15)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.040
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24042
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.873
_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    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             824.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7415
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1003P)^2^+0.0674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                4494
_reflns_number_total             7415
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja804885k_si_004.cif
_cod_data_source_block           '_080418'
_cod_original_formula_sum        'C57 H41 N3 O '
_cod_database_code               4108595