Structures of three inclusion compounds of cholanamide with either (<i>S</i>)-enantiomer, (<i>R</i>)-enantiomer or an optically resolved mixture of butan-2-ol
Briozzo, P.; Kondo, T.; Sada, K.; Miyata, M.; Miki, K.; Acta Crystallographica Section B 52 (1996) 728–733; doi:10.1107/S0108768196004569

data_2101546
_publ_section_title
;
 Structures of three inclusion compounds of cholanamide with either
 (<i>S</i>)-enantiomer, (<i>R</i>)-enantiomer or an optically resolved
 mixture of butan-2-ol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              728
_journal_page_last               733
_journal_paper_doi               10.1107/S0108768196004569
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C24 H41 N1 O4, C4 H10 O1'
_chemical_formula_sum            'C28 H51 N O5'
_chemical_formula_weight         481.71
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 104.710(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.2260(10)
_cell_length_b                   7.871(2)
_cell_length_c                   14.0280(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      28.3
_cell_volume                     1412.5(4)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2882
_diffrn_reflns_theta_max         25.25
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0710
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   'azimuthal scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      1.10
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.30
_refine_ls_hydrogen_treatment
;H atoms of 2-butanol were not refined, positions of other
 H atoms were refined
;
_refine_ls_number_parameters     429
_refine_ls_number_reflns         2133
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         '0.05 for host, 0.25 for guest'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4|F|^2^/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          2133
_reflns_number_total             2760
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as0702.cif
_cod_data_source_block           camsb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4|F|^2^/\s^2^(F)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 4|F|^2^/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_formula_sum        'C28 H51 N1 O5'
_cod_database_code               2101546