Physicochemical Understanding of Polymorphism and Solid-State Dehydration/Rehydration Processes for the Pharmaceutical Material Acrinol, by Ab Initio Powder X-ray Diffraction Analysis and Other Techniques
Fujii, Kotaro; Uekusa, Hidehiro; Itoda, Naoko; Hasegawa, Gen; Yonemochi, Etsuo; Terada, Katsuhide; Pan, Zhigang; Harris, Kenneth D. M.; The Journal of Physical Chemistry C 114 (2010) 580–; doi:10.1021/jp908636t

data_1502751
_publ_section_title
;
 Physicochemical Understanding of Polymorphism and Solid-State
 Dehydration/Rehydration Processes for the Pharmaceutical Material
 Acrinol, by Ab Initio Powder X-ray Diffraction Analysis and Other
 Techniques
;
_journal_issue                   1
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              580
_journal_paper_doi               10.1021/jp908636t
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C15H16N3O+, C3H5O3-'
_chemical_formula_sum            'C18 H21 N3 O4'
_chemical_formula_weight         343.38
_chemical_name_common            'Acrinol anhydrous form I'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-06-27T18:09
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-06-27T18:09  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                102.4356(19)
_cell_angle_beta                 103.1773(31)
_cell_angle_gamma                98.6481(25)
_cell_formula_units_Z            2
_cell_length_a                   8.04668(25)
_cell_length_b                   9.35578(20)
_cell_length_c                   11.91507(22)
_cell_measurement_temperature    293
_cell_volume                     833.92(4)
_computing_molecular_graphics    'Mercury (CCDC)'
_computing_publication_material  'GSAS (A.C. Larson and R.B. Von Dreele 2000)'
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.9
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.19712
_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_colour            yellow
_pd_block_id                     2008-06-27T18:09|ACA_SP8_080222|kotaro_fujii|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        77.13
_pd_meas_2theta_range_min        4.01
_pd_meas_number_of_points        7313
_pd_phase_name
'from C:/uk/work/acrinol/Acrinol_powder/AcA_080222/rietveld/input_p'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        77.13638
_pd_proc_2theta_range_min        4.01638
_pd_proc_info_datetime           2008-06-27T18:09:01
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    2282.27     2:    2167.08     3:    2076.35     4:    2212.15    
      5:    2352.26     6:    2562.66     7:    2783.29     8:    3104.12    
      9:    3170.71    10:    3331.40    11:    2923.88    12:    2760.29    
     13:    2477.71    14:    2196.99    15:    2061.78    16:    2317.38    
     17:    1930.84    18:    2024.31    19:    2022.11    20:    2033.57    
     21:    1920.82    22:    1896.31    23:    1799.49    24:    1778.14    
     25:    1697.74    26:    1610.53    27:    1655.91    28:    1599.79    
     29:    1661.94    30:    1711.92    31:    1756.73    32:    1713.54    
     33:    1624.95    34:    1572.46    35:    1445.04    36:    1429.16    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     1.000 Frac     0.000  h= 0.000  k= 0.000  l= 1.000
 AXIS  2 Ratio=     1.014 Frac     1.000  h= 0.000  k= 1.000  l= 0.000
 AXIS  3 Ratio=     1.000 Frac     0.000  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.95995, Max=   1.02065
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0431
_pd_proc_ls_prof_wR_expected     0.0175
_pd_proc_ls_prof_wR_factor       0.0580
_pd_proc_number_of_points        7313
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.45
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_restraints     151
_refine_ls_R_Fsqd_factor         0.08420
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.044
_reflns_d_resolution_low         11.204
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              11
_reflns_limit_l_min              -12
_reflns_number_total             1531
_cod_data_source_file            jp908636t_si_001.cif
_cod_data_source_block           ACA_SP8_080222_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (73
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (77 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        833.916(26)
_cod_database_code               1502751
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000