Systematic Structural Study of Asymmetric Supramolecular Assembly by a Series of Bile Acid Derivatives with Different Side-Chain Lengths
Kato, Kazuaki; Sugahara, Michihiro; Tohnai, Norimitsu; Sada, Kazuki; Miyata, Mikiji; Crystal Growth & Design 4 (2004) 263–; doi:10.1021/cg0341499

data_4505301
_publ_section_title
;
 Systematic Structural Study of Asymmetric Supramolecular Assembly by a
 Series of Bile Acid Derivatives with Different Side-Chain Lengths
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              263
_journal_paper_doi               10.1021/cg0341499
_journal_volume                  4
_journal_year                    2004
_chemical_formula_moiety         'C22 H36 O5 '
_chemical_formula_sum            'C22 H36 O5'
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_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.898(2)
_cell_length_b                   11.011(1)
_cell_length_c                   11.022(3)
_cell_measurement_temperature    212.5
_cell_volume                     2050.8(6)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1771
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1660
_refine_ls_R_factor_gt           0.0000
_refine_ls_shift/su_max          0.0870
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00656|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                0
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg0341499si20030801_025642.cif
_cod_data_source_block           BNCA(0)-GF
_cod_original_cell_volume        2050.8(5)
_cod_original_sg_symbol_H-M      'P 21 21 2    '
_cod_original_formula_sum        'C22 H36 O5 '
_cod_database_code               4505301