Sodium 3α,7α,12α-Trihydroxy-5β-cholan-24-oate Ethanolate (Sodium Cholate Ethanolate)
Wahle, M. C.; Stowell, J. G.; Byrn, S. R.; Acta Crystallographica Section C 52 (1996) 325–328; doi:10.1107/S0108270195009152

data_2004486
_publ_section_title
;
 Sodium 3\a,7\a,12\a-Trihydroxy-5\b-cholan-24-oate Ethanolate (Sodium
 Cholate Ethanolate)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              325
_journal_page_last               328
_journal_paper_doi               10.1107/S0108270195009152
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Na 1+, C24 H39 O5 1-, C2 H6 O1'
_chemical_formula_moiety         'C24 H39 Na O5 , C2 H6 O1'
_chemical_formula_sum            'C26 H45 Na O6'
_chemical_formula_weight         476.63
_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'
_atom_type_scat_source           'IntTabC Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7383(17)
_cell_length_b                   15.098(2)
_cell_length_c                   22.515(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295
_cell_measurement_theta_max      43
_cell_measurement_theta_min      20
_cell_volume                     2630.5(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN  (Fair, 1990)'
_computing_molecular_graphics
'ORTEPII Johnson (1976); Quanta4.0 (Molecular Simulations Inc., 1994)'
_computing_publication_material  MolEN
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2738
_diffrn_reflns_theta_max         68.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment
;H3O, H7O, H90O, H5 refined isotropically, other H atoms not refined
(U = 1.3U~eq~ of parent atom)
;
_refine_ls_number_parameters     320
_refine_ls_number_reflns         2737
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w =  1/[\s^2^(F)+(0.0560P)^2^+0.5148P], where P=(Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.109
_reflns_number_observed          2737
_reflns_number_total             2738
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cr1178.cif
_cod_data_source_block           cr1178a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =
1/[\s^2^(F)+(0.0560P)^2^+0.5148P], where P=(Fo^2^+2F~c~^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^(F)+(0.0560P)^2^+0.5148P], where P=(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2630.5(15)
_cod_database_code               2004486