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_4505306
_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            'C100 H168 O20'
_chemical_formula_weight         1690.42
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      76
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5419(5)
_cell_length_b                   11.5419(5)
_cell_length_c                   69.338(4)
_cell_measurement_reflns_used    24263
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      2.5
_cell_volume                     9236.9(8)
_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    SAPI91
_diffrn_measured_fraction_theta_full 0.9710
_diffrn_measured_fraction_theta_max 0.9710
_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  0.053
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            17447
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.77
_refine_ls_abs_structure_Flack   2.4(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.831
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         8270
_refine_ls_R_factor_gt           0.1715
_refine_ls_shift/su_max          0.9742
_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         0.4185
_reflns_number_gt                7427
_reflns_number_total             8270
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg0341499si20030801_025642.cif
_cod_data_source_block           HCA(3)-GF
_cod_original_sg_symbol_H-M      'P 41         '
_cod_original_formula_sum        'C100 H168 O20 '
_cod_database_code               4505306