Bile acid–amino acid ester conjugates: gelation, structural properties, and thermoreversible solid to solid phase transition
Noponen, Virpi; Nonappa,; Lahtinen, Manu; Valkonen, Arto; Salo, Hannu; Kolehmainen, Erkki; Sievänen, Elina; Soft Matter 6 (2010) 3789–; doi:10.1039/b925795k

data_1515932
_publ_section_title
;
 Bile acid--amino acid ester conjugates: gelation, structural properties,
 and thermoreversible solid to solid phase transition
;
_journal_issue                   16
_journal_name_full               'Soft Matter'
_journal_page_first              3789
_journal_paper_doi               10.1039/b925795k
_journal_volume                  6
_journal_year                    2010
_chemical_formula_moiety         'C30 H51 N1 O4 S1'
_chemical_formula_sum            'C30 H51 N O4 S'
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 101.6547(19)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   10.1039(3)
_cell_length_b                   7.5996(2)
_cell_length_c                   19.6507(5)
_cell_measurement_temperature    293
_cell_volume                     1477.78(7)
_computing_data_collection       'X\'pert data collector'
_computing_molecular_graphics    'Mercury 2.2'
_computing_structure_refinement  'FULLPROF 4.7'
_computing_structure_solution    'DASH 3.1'
_diffrn_ambient_temperature      293(1)
_diffrn_detector
'real time multi strip detector, window 2.122\%'
_diffrn_detector_type            X\'Celerator
_diffrn_measurement_device_type  'PANalytical X\'pert Pro'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  'Johansson type focusing'
_diffrn_radiation_type           'CuK\a 1'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed X-ray'
_pd_char_colour                  colorless
_pd_char_particle_morphology     'fine powder, visual inspection'
_pd_meas_2theta_range_inc        0.008001
_pd_meas_2theta_range_max        74.98800
_pd_meas_2theta_range_min        3.01200
_pd_meas_number_of_points        8998
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.008001
_pd_proc_2theta_range_max        74.9356
_pd_proc_2theta_range_min        2.9596
_pd_proc_ls_background_function
'20 refined points with cubic spline iterpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.4660
_pd_proc_ls_prof_wR_expected     5.2485
_pd_proc_ls_prof_wR_factor       5.8799
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' silicon made zero-background holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              10
_pd_spec_size_equat              10
_pd_spec_size_thick              0.1
_refine_ls_number_parameters     131
_refine_ls_number_reflns         970
_refine_ls_number_restraints     131
_refine_ls_R_I_factor            3.9524
_cod_data_source_file            b925795k.txt
_cod_data_source_block           TAZ070
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C30 H51 N1 O4 S1'
_cod_database_code               1515932
_pd_proc_ls_prof_cr_factor       11.5172
_pd_proc_ls_prof_cwr_factor      11.5079
_pd_proc_ls_prof_cwr_expected    10.2722
_pd_proc_ls_prof_chi2            1.2551
_pd_proc_ls_prof_echi2           1.2437