Sodium Cholate Methanolate and Sodium Cholate 2-Propanolate
Wahle, M. C.; Byrn, S. R.; Acta Crystallographica Section C 52 (1996) 2495–2499; doi:10.1107/S0108270196006506

data_2005468
_publ_section_title
;
 Sodium Cholate Methanolate and Sodium Cholate 2-Propanolate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2495
_journal_page_last               2499
_journal_paper_doi               10.1107/S0108270196006506
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Na + , C24 H39 O5 - , C3 H8 O1'
_chemical_formula_structural     'C24 H39 O5 Na1, C3 H8 O1'
_chemical_formula_sum            'C27 H47 Na O6'
_chemical_formula_weight         490.66
_chemical_name_systematic
;
Sodium 3\a,7\a,12\a-Trihydroxy-5\b-cholan-24-oate 2-Propanolate
;
_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           'IntTabC Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.370(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.466(2)
_cell_length_b                   7.6364(19)
_cell_length_c                   17.197(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295
_cell_measurement_theta_max      42
_cell_measurement_theta_min      17
_cell_volume                     1374.4(5)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELXL93_(Sheldrick,_1993)
_computing_structure_solution    Direct_methods_(SIR92;_Altomare_et_al.,_1989)
_diffrn_ambient_temperature      295
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2803
_diffrn_reflns_theta_max         68.13
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details 'known fragment'
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.216
_refine_ls_hydrogen_treatment    'H atoms riding; 9 torsion angles refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.205
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.205
_refine_ls_wR_factor_obs         0.134
_reflns_number_observed          1123
_reflns_number_total             2710
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            bk1236.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0702P)^2^] 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^)+(0.0702P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1374.4(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C27 H47 Na1 O6'
_cod_database_code               2005468