The Cholic Acid-Methanol-Water Inclusion Complex
Volkov, Anatoly; Huizhe, Zhu; Shuncheng, Liu; White, Mark A.; Coppens, Philip; Acta Crystallographica Section C 54 (1998) IUC9800026–; doi:10.1107/S0108270198099569

data_2007477
_publ_section_title
;
 The Cholic Acid-Methanol-Water Inclusion Complex
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800026
_journal_paper_doi               10.1107/S0108270198099569
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C24 H40 O5 , C H3 O H , H2 O'
_chemical_formula_moiety         'C24 H40 O5 , C H4 O , H2 O'
_chemical_formula_sum            'C25 H46 O7'
_chemical_formula_weight         458.63
_chemical_name_systematic
;
the cholic acid methanol-water inclusion complex
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3110(10)
_cell_length_b                   11.4100(10)
_cell_length_c                   14.5610(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.42
_cell_measurement_theta_min      6.81
_cell_volume                     2543.8(3)
_computing_cell_refinement
;
CAD-4 diffractometer software (Enraf Nonius, 1988)
;
_computing_data_collection
;
MAC Science DIP-2020K (MAC Science Co.Ltd., 1995)
;
_computing_data_reduction
;
MacDenzo 1.4.0 (Otwinowski, 1993; Minor, 1993)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 1997), Crystan-GM 6.2.1 (MAC Science Co.Ltd., 1994)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994) in
Crystan-GM 6.2.1 (MAC Science Co.Ltd., 1994) package
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'MAC Science DIP-2020K'
_diffrn_measurement_method       'oscillation photo on \w axis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MAC Science M18XHF'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29710
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3139
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+1.2832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                3035
_reflns_number_total             3139
_reflns_threshold_expression     Fo^2^>2\s(Fo^2^)
_cod_data_source_file            qb0013.cif
_cod_data_source_block           C25H46O7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+1.2832P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+1.2832P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007477