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_4505305
_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_sum            'C29 H48 O7'
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_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.48(3)
_cell_angle_beta                 92.88(1)
_cell_angle_gamma                105.19(2)
_cell_formula_units_Z            2
_cell_length_a                   12.264(2)
_cell_length_b                   14.452(7)
_cell_length_c                   8.178(2)
_cell_measurement_temperature    288.2
_cell_volume                     1396.7(8)
_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_measured_fraction_theta_full 0.8573
_diffrn_measured_fraction_theta_max 0.8573
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_Flack   5(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.766
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     650
_refine_ls_number_reflns         4237
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                3972
_reflns_number_total             4237
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg0341499si20030801_025642.cif
_cod_data_source_block           CA(2)/2,4-pentadione
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_cod_original_sg_symbol_H-M      'P 1          '
_cod_original_formula_sum        'C29 H48 O7 '
_cod_database_code               4505305