Structure of the inclusion complex of β-cyclodextrin with lipoic acid from laboratory powder diffraction data
Rácz, Csaba-Pal; Borodi, Gheorghe; Pop, Mihaela Maria; Kacso, Irina; Sánta, Szabolcs; Tomoaia-Cotisel, Maria; Acta Crystallographica Section B 68 (2012) 164–170; doi:10.1107/S0108768112004284

data_2105073
_publ_section_title
;
 Structure of the inclusion complex of \b-cyclodextrin with lipoic acid
 from laboratory powder diffraction data
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              164
_journal_page_last               170
_journal_paper_doi               10.1107/S0108768112004284
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C42 H70 O35, C8 H14 O2 S2, 9(H2 O)'
_chemical_formula_structural     'C50 H102 O46 S2'
_chemical_formula_sum            'C50 H102 O46 S2'
_chemical_formula_weight         1503.44
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.5195
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.8929
_cell_length_b                   24.4634
_cell_length_c                   15.7376
_cell_measurement_temperature    295
_cell_volume                     6812.183
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_detector                 '1-dimentional detector'
_diffrn_detector_type            LynxEye
_diffrn_measurement_device_type  'Bruker D8 Advanced'
_diffrn_radiation_monochromator  'Ge 111 crystal'
_diffrn_radiation_polarisn_ratio 0.9
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5405
_diffrn_source                   CuK\a
_diffrn_source_type
'2.2kW Cu anode long fine focus ceramic X-ray tube'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        49.98
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        4699
_pd_meas_scan_method             step
_pd_phase_name                   'from E:/Lipoic-BCD-GSAS/Lip.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        49.97934
_pd_proc_2theta_range_min        2.99934
_pd_proc_info_datetime           2012-01-23T21:22:31
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    528.134     2:   -517.062     3:    167.079     4:   -86.8962    
      5:    62.7871     6:   -26.5990     7:    26.6140     8:    16.8098    
      9:   -17.0629    10:   -6.71591    11:    23.5081    12:    4.96859    
     13:    20.7329    14:   -1.06822    15:   -8.52721    16:   -5.28689    
     17:    14.5610    18:   -7.76431    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 5 with  17 terms
 Profile function not installed.
 This is an error & should not happen!
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0916
_pd_proc_ls_prof_wR_expected     0.0333
_pd_proc_ls_prof_wR_factor       0.1277
_pd_proc_number_of_points        4699
_pd_spec_mounting                'plate holder'
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   5.53
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_restraints     141
_refine_ls_R_Fsqd_factor         0.12487
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.823
_reflns_d_resolution_low         14.739
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_total             625
_cod_depositor_comments
;

2017-08-27
Z value and formula fixed to values more according to usual
chemical conventions. Hydrogen atoms added to formula even if 
not located
                 miguel
;
_cod_original_formula_sum            'C25 O23 S'
_cod_original_formula_weight         700.31
_cod_original_formula_moiety         'C42 O35, C8 O2 S2, O9'
_cod_original_formula_units_Z            8
_cod_data_source_file            gp5045.cif
_cod_data_source_block           LIP
_cod_original_cell_volume        6812.18262
_cod_database_code               2105073
_cod_database_fobs_code          2105073
_publcif_info_exptl_table_max_cols 6