D3h-symmetrical hydrogen-bonding unit as a saccharide recognition and self-assembling module.
Abe, Hajime; Horii, Asuka; Matsumoto, Shinya; Shiro, Motoo; Inouye, Masahiko; Organic letters 10 (2008) 2685–2688; doi:10.1021/ol800783a

data_1504702
_publ_section_title
;
 D3h-symmetrical hydrogen-bonding unit as a saccharide recognition and
 self-assembling module.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2685
_journal_page_last               2688
_journal_paper_doi               10.1021/ol800783a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C39 H55 O9.50 '
_chemical_formula_sum            'C39 H55 O9.5'
_chemical_formula_weight         675.86
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.9370(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   31.1124(6)
_cell_length_b                   17.8789(3)
_cell_length_c                   14.6484(3)
_cell_measurement_reflns_used    30462
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.9
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_computing_cell_refinement       PROCESS-AUTO
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_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.058
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.787
_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    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2920.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
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_refine_diff_density_max         1.41
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.0340
_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
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_cod_data_source_file            ol800783a-file003.cif
_cod_data_source_block           '_YNU_M'
_cod_original_cell_volume        7707.2(2)
_cod_original_formula_sum        'C39 H55 O9.50 '
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