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_1502752
_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 II'
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2008-12-04T17:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-12-04T17:39  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.9361(33)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.0496(5)
_cell_length_b                   11.80399(19)
_cell_length_c                   20.9323(8)
_cell_measurement_temperature    293
_cell_volume                     3408.40(19)
_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 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_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_block_id                     2008-12-04T17:39|ACB_CARDIFF|kotaro_fujii|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        69.9299
_pd_meas_2theta_range_min        5.017
_pd_meas_number_of_points        3888
_pd_phase_name
'from C:/uk/work/acrinol/Acrinol_powder/AcB_080515_cardiff/rietveld'
_pd_proc_2theta_range_inc        0.0167
_pd_proc_2theta_range_max        69.95472
_pd_proc_2theta_range_min        5.04182
_pd_proc_info_datetime           2008-12-04T17:39:33
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    4881.15     2:   -5626.42     3:    2261.30     4:   -543.152    
      5:   -22.6841     6:   -20.6482     7:    333.343     8:   -426.688    
      9:    287.925    10:   -108.149    11:    17.7373    12:    40.2807    
     13:   -92.0703    14:    66.1614    15:   -7.15955    16:   -14.6316    
     17:   -13.6878    18:    11.9570    19:   -15.5598    20:    28.2490    
     21:   -43.0069    22:    61.3850    23:   -61.2004    24:    11.9205    
     25:    17.1956    26:   -37.5588    27:    46.2455    28:   -39.3784    
     29:    11.0374    30:    3.94062    31:   -3.54199    32:   -6.24907    
     33:    5.66050    34:   -2.22158    35:    4.44547    36:   0.254080    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 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.
 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        0.0328
_pd_proc_ls_prof_wR_expected     0.0129
_pd_proc_ls_prof_wR_factor       0.0452
_pd_proc_number_of_points        3888
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_restraints     153
_refine_ls_R_Fsqd_factor         0.08533
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.345
_reflns_d_resolution_low         10.276
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_total             739
_cod_data_source_file            jp908636t_si_002.cif
_cod_data_source_block           ACB_CARDIFF_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 (74
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 (79 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3408.38(17)
_cod_original_formula_sum        'C18 H21.00 N3 O4'
_cod_database_code               1502752
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000