A Combined Solid-State NMR and Synchrotron X-ray Diffraction Powder Study on the Structure of the Antioxidant (+)-Catechin 4.5-hydrate.
James K. Harper; Jennifer A. Doebbler; Elisabeth Jacques; David M. Grant; Robert B. Von Dreele; Journal of the American Chemical Society 132 (2010) 2928–2937; doi:10.1021/ja907671p

data_4101988
_publ_contact_author_address
; Department of Chemistry
University of Utah
315 South 1400 East
Salt Lake City
UT 
84112
;
_publ_contact_author_email       grant@chem.utah.edu
_publ_contact_author_name        'David M. Grant'
_publ_contact_author_phone       011(1)8015818854
_publ_section_title
;
 A Combined Solid-State NMR and Synchrotron X-ray Diffraction Powder Study
 on the Structure of the Antioxidant (+)-Catechin 4.5-hydrate.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2928
_journal_page_last               2937
_journal_paper_doi               10.1021/ja907671p
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'from green tea'
_chemical_formula_moiety         'C15 O6 H14, 4.5(H2 O)'
_chemical_formula_sum            'C15 H23 O10.5'
_chemical_formula_weight         242.18
_chemical_name_common            catechin
_chemical_name_systematic        (+)-catechin
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_author_name               plate
_audit_creation_date             2009-08-03T15:10
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-08-03T15:10  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 126.4029(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.16888(19)
_cell_length_b                   4.71127(5)
_cell_length_c                   20.16462(23)
_cell_volume                     1695.10(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.813386
_diffrn_source                   synchrotron
_diffrn_source_type              'APS beamline 11-BM'
_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.
;
_exptl_crystal_recrystallization_method '25mL water to 5g catechin'
_pd_block_id                     2009-08-03T15:10|NMR2A|plate|11bm
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   'C2 catechin sum of 291-294'
_pd_proc_info_datetime           2009-08-03T15:10:34
_pd_proc_ls_background_function
;   GSAS Background function number 9 with 18 terms.
 Not used
      1:    11.2488     2:    11.6537     3:    12.1211     4:    13.1074    
      5:    15.0178     6:    16.8922     7:    23.4081     8:    25.6963    
      9:    24.9978    10:    31.0246    11:    40.0203    12:    34.2140    
     13:    27.2830    14:    26.8045    15:    25.4804    16:    17.9345    
     17:    12.7425    18:    11.6383    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0622
_pd_proc_ls_prof_wR_expected     0.0611
_pd_proc_ls_prof_wR_factor       0.0817
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.36
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     110
_refine_ls_R_Fsqd_factor         0.22150
_refine_ls_shift/su_max          0.14
_refine_ls_shift/su_mean         0.04
_cod_data_source_file            ja907671p_si_003.cif
_cod_data_source_block           NMR2A_publ
_cod_original_cell_volume        1695.097(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C15 O10.5 H23'
_cod_database_code               4101988
_cod_database_fobs_code          4101988
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000