On the role of hydronium ions in the protonated micellar aggregates of bile salts
Sofia Candeloro De Sanctis; Angelo A. D'Archivio; Luciano Galantini; Enrico Gavuzzo; Edoardo Giglio; J. Chem. Soc., Perkin Trans. 2  (2000) 403–407; doi:10.1039/a902558h

data_7203853
_publ_section_title
;
 On the role of hydronium ions in the protonated micellar aggregates of
 bile salts
;
_journal_issue                   2
_journal_name_full               'J. Chem. Soc., Perkin Trans. 2'
_journal_page_first              403
_journal_page_last               407
_journal_paper_doi               10.1039/a902558h
_journal_year                    2000
_chemical_formula_sum            'C26 H49 N O8 S'
_chemical_formula_weight         535.7
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.90(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   9.965(1)
_cell_length_b                   8.132(1)
_cell_length_c                   17.301(2)
_cell_measurement_radiation      CuK\a
_cell_measurement_temperature    293
_cell_measurement_wavelength     1.54178
_cell_volume                     1401.8(3)
_computing_structure_refinement  'SIR-CAOS(Camalli al.,User Guide,1986)'
_computing_structure_solution
'SIR92(Altomare al.,J.Appl.Cryst.,1994,27,435)'
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_theta_max         69.50
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.396
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_F_000             584
_refine_diff_density_max         0.519
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    ' H atoms rigid to parent C atom  '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2581
_refine_ls_R_factor_obs          0.066
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     W=(Sin(Theta)/Lambda)^P(2)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.083
_reflns_d_resolution_high        0.825
_reflns_d_resolution_low         17.299
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_observed          2581
_reflns_number_total             2795
_reflns_observed_criterion       ' F >5.0 sigma(F) '
_cod_data_source_file            a902558h.txt
_cod_data_source_block           HTDC
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_thermal_displace_type' value 'uani' changed to
'Uani' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (42 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'W=(Sin(Theta)/Lambda)^P(2)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'W=(Sin(Theta)/Lambda)^P(2)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1401.8(4)
_cod_original_sg_symbol_H-M      'p 21'
_cod_original_formula_sum        H49C26N1O8S1
_cod_database_code               7203853