Guest-induced inversion of an asymmetric host layer in inclusion crystals of cholic acid
Nakano, Kazunori; Sada, Kazuki; Aburaya, Kazuaki; Nakagawa, Kenji; Yoswathananont, Nungruethai; Tohnai, Norimitsu; Miyata, Mikiji; CrystEngComm 8 (2006) 461–; doi:10.1039/b602862d

data_7216028
_publ_section_title
;
 Guest-induced inversion of an asymmetric host layer in inclusion crystals
 of cholic acid
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              461
_journal_paper_doi               10.1039/b602862d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C32 H49 Br O5'
_chemical_formula_weight         593.64
_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'
_audit_creation_date             'Thu Oct 28 11:17:11 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 111.379(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9681(6)
_cell_length_b                   8.1491(3)
_cell_length_c                   16.3101(7)
_cell_measurement_reflns_used    5772
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      5.7
_cell_volume                     1481.25(11)
_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 0.9791
_diffrn_measured_fraction_theta_max 0.9791
_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  0.034
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8901
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    2.193
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.76
_refine_ls_abs_structure_Flack   0.12(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.569
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2865
_refine_ls_R_factor_gt           0.0592
_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         0.1436
_reflns_number_gt                2444
_reflns_number_total             2865
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             7203349
_cod_data_source_file            b602862d.cif
_cod_data_source_block           4-Bromo-o-xylene
_cod_original_cell_volume        1481.2(1)
_cod_original_formula_sum        'C32 H49 Br O5 '
_cod_database_code               7216028