A 1:1 Deoxycholic Acid–Salicylic Acid Complex
Limmatvapirat, Sontaya; Yamaguchi, Kentaro; Yonemochi, Etsuo; Oguchi, Toshio; Yamamoto, Keiji; Acta Crystallographica Section C 53 (1997) 803–805; doi:10.1107/S0108270197000899

data_2006240
_publ_section_title
;
 A 1:1 Deoxycholic Acid--Salicylic Acid Complex
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              803
_journal_page_last               805
_journal_paper_doi               10.1107/S0108270197000899
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C7 H6 O3, C24 H40 O4'
_chemical_formula_moiety         'C31 H46 O7'
_chemical_formula_sum            'C31 H46 O7'
_chemical_formula_weight         530.70
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.866(2)
_cell_length_b                   17.320(2)
_cell_length_c                   10.3158(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      19.2
_cell_volume                     2834.8(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  'not measured'
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2963
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         67.56
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        -0.68
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     'Type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.867
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2455
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0413
_refine_ls_shift/esd_max         0.0320
_refine_ls_shift/esd_mean        0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0444
_reflns_number_observed          2455
_reflns_number_total             2900
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            oa1013.cif
_cod_data_source_block           DCA_SA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00006|Fo|^2^]' 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) + 0.00006|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006240