3α,7α,12α-Trihydroxy-5β-cholan-24-oic Acid Methyl Ester Ethanolate (Methyl Cholate Ethanolate)
Wahle, M. C.; Byrn, S. R.; Acta Crystallographica Section C 52 (1996) 2500–2502; doi:10.1107/S0108270196005161

data_2005466
_publ_section_title
;
 3\a,7\a,12\a-Trihydroxy-5\b-cholan-24-oic Acid Methyl Ester Ethanolate
 (Methyl Cholate Ethanolate)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2500
_journal_page_last               2502
_journal_paper_doi               10.1107/S0108270196005161
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C25 H42 O5 , C2 H6 O1'
_chemical_formula_sum            'C27 H48 O6'
_chemical_formula_weight         468.68
_chemical_name_systematic        ' ?'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.581(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.483(4)
_cell_length_b                   8.0133(19)
_cell_length_c                   15.339(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      53
_cell_measurement_theta_min      40
_cell_volume                     2668.4(11)
_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  SHELX93_(Sheldrick,_1993)
_computing_structure_solution    Direct_methods_(SHELXS86;_Sheldrick,_1985)
_diffrn_ambient_temperature      297
_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  0.035
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3015
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.45
_refine_ls_abs_structure_details 'known fragment'
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_goodness_of_fit_all   1.101
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1347P)^2^+1.0921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.190
_refine_ls_wR_factor_obs         0.190
_reflns_number_observed          2266
_reflns_number_total             2905
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bk1233.cif
_cod_data_source_block           MECAETOH
_cod_depositor_comments
;
 Changing the space group from 'P 2y' to 'C 2y' after consulting the original
 publication. All related space group information was changed accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1347P)^2^+1.0921P] 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^)+(0.1347P)^2^+1.0921P] 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        2668(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2005466