Switching between Supramolecular Dimer and Nonthreaded Supramolecular Self-Assembly of Stilbene Amide-α-Cyclodextrin by Photoirradiation
Kazuhiro Yamauchi; Yoshinori Takashima; Akihito Hashidzume; Hiroyasu Yamaguchi; Akira Harada; Journal of the American Chemical Society 130 (2008) 5024–5025; doi:10.1021/ja7113135

data_4107694
_publ_section_title
;
 Switching between Supramolecular Dimer and Nonthreaded Supramolecular
 Self-Assembly of Stilbene Amide-\a-Cyclodextrin by Photoirradiation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5024
_journal_page_last               5025
_journal_paper_doi               10.1021/ja7113135
_journal_volume                  130
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C51 H87 N O38 '
_chemical_formula_sum            'C51 H87 N O38'
_chemical_formula_weight         1322.23
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   19.3707(4)
_cell_length_b                   19.3707(4)
_cell_length_c                   32.1948(6)
_cell_measurement_reflns_used    99386
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.2
_cell_volume                     12080.3(4)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.063
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            166249
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.791
_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    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             5632.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.46
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     704
_refine_ls_number_reflns         6177
_refine_ls_R_factor_gt           0.1193
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+15.3500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3416
_reflns_number_gt                4850
_reflns_number_total             6177
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja7113135-file003.cif
_cod_data_source_block           '_3-stilbene_amido_alpha_CD'
_cod_original_cell_volume        12080.2(4)
_cod_original_formula_sum        'C51 H87 N O38 '
_cod_database_code               4107694