Supramolecular Self-Assemblies of β-Cyclodextrins with Aromatic Tethers: Factors Governing the Helical Columnar versus Linear Channel Superstructures
Yu Liu; Zhi Fan; Heng-Yi Zhang; Ying-Wei Yang; Fei Ding; Shuang-Xi Liu; Xue Wu; Takehiko Wada; Yoshihisa Inoue; Journal of Organic Chemistry 68 (2003) 8345–8352; doi:10.1021/jo034632q

data_4022491
_publ_section_title
;
 Supramolecular Self-Assemblies of \b-Cyclodextrins
 with Aromatic Tethers: Factors Governing the Helical
 Columnar versus Linear Channel Superstructures
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8345
_journal_page_last               8352
_journal_paper_doi               10.1021/jo034632q
_journal_volume                  68
_journal_year                    2003
_chemical_formula_sum            'C48 H80 N0 O37 Se'
_chemical_formula_weight         1328.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.074(15)
_cell_length_b                   22.074(15)
_cell_length_c                   28.61(4)
_cell_measurement_reflns_used    943
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.20
_cell_measurement_theta_min      2.50
_cell_volume                     13938(23)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2692
_diffrn_reflns_av_sigmaI/netI    0.2771
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            49515
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.8591
_exptl_absorpt_correction_T_min  0.8343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         12273
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.629
_refine_ls_R_factor_all          0.2826
_refine_ls_R_factor_gt           0.1257
_refine_ls_shift/su_max          1.579
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2722
_refine_ls_wR_factor_ref         0.3424
_reflns_number_gt                4494
_reflns_number_total             12273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo034632qsi20030910_105415.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4022491