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_4505304
_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            'C86 H116 O14'
_chemical_formula_weight         1373.85
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                98.553(2)
_cell_angle_beta                 99.218(3)
_cell_angle_gamma                88.287(3)
_cell_formula_units_Z            1
_cell_length_a                   12.3553(8)
_cell_length_b                   15.0734(9)
_cell_length_c                   10.2995(8)
_cell_measurement_reflns_used    6219
_cell_measurement_temperature    198.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.0
_cell_volume                     1872.3(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_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 0.9229
_diffrn_measured_fraction_theta_max 0.9229
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10560
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_Flack   0.6(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.246
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     902
_refine_ls_number_reflns         6321
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.0045
_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         0.1686
_reflns_number_gt                5745
_reflns_number_total             6321
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg0341499si20030801_025642.cif
_cod_data_source_block           NCA(1)/1-tetralone
_cod_original_sg_symbol_H-M      'P 1          '
_cod_original_formula_sum        'C86 H116 O14 '
_cod_database_code               4505304