Selective guest retention in thermal guest-release process in sandwich-type inclusion crystal of cholic acid
Nakano, Kazunori; Akita, Shigendo; Murai, Taketoshi; Liu, Wen-Tzu; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji; CrystEngComm 12 (2010) 1461–; doi:10.1039/b918639e

data_7212033
_publ_section_title
;
 Selective guest retention in thermal guest-release process in
 sandwich-type inclusion crystal of cholic acid
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1461
_journal_paper_doi               10.1039/b918639e
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C39 H54 F N O5 '
_chemical_formula_sum            'C39 H54 F N O5'
_chemical_formula_weight         635.86
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.6510(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.8259(5)
_cell_length_b                   7.8389(2)
_cell_length_c                   16.1032(5)
_cell_measurement_reflns_used    14200
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      67.8
_cell_measurement_theta_min      3.1
_cell_volume                     1773.21(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.060
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20060
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             688.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2220 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5641
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0605P)^2^+1.2699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                3541
_reflns_number_total             5641
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b918639e.txt
_cod_data_source_block           '_090722nakanosanCA'
_cod_original_formula_sum        'C39 H54 F N O5 '
_cod_database_code               7212033