In-Water Truly Monodisperse Aggregation of Gear-Shaped Amphiphiles Based on Hydrophobic Surface Engineering
Shuichi Hiraoka; Takashi Nakamura; Motoo Shiro; Mitsuhiko Shionoya; Journal of the American Chemical Society 132 (2010) 13223–13225; doi:10.1021/ja1069135

data_4103139
_publ_section_title
;
 In-Water Truly Monodisperse Aggregation of Gear-Shaped Amphiphiles Based
 on Hydrophobic Surface Engineering
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13223
_journal_page_last               13225
_journal_paper_doi               10.1021/ja1069135
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C372 H306 N18, 2(C9 H9 Br3), 6(H2 O), I12'
_chemical_formula_sum            'C390 H336 Br6 I12 N18 O6'
_chemical_formula_weight         7373.34
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   37.4619(19)
_cell_length_b                   37.4619(19)
_cell_length_c                   20.9301(15)
_cell_measurement_reflns_used    25964
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      33.4
_cell_measurement_theta_min      3.4
_cell_volume                     25438(3)
_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_ambient_temperature      93.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.101
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38603
_diffrn_reflns_theta_full        33.43
_diffrn_reflns_theta_max         33.43
_exptl_absorpt_coefficient_mu    9.898
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.242
_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    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             11088.00
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.421
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2001
_refine_ls_R_factor_gt           0.1452
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4109
_reflns_number_gt                1537
_reflns_number_total             2001
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja1069135_si_002.cif
_cod_data_source_block           '_081203'
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_original_formula_sum        'C390 H336 Br6 I12 N18 O6 '
_cod_database_code               4103139