Vapour Induced Crystalline Transformation Investigated byab initioPowder X-ray Diffraction Analysis
Fujii, Kotaro; Ashida, Yasunari; Uekusa, Hidehiro; Hirano, Shinya; Toyota, Shinji; Toda, Fumio; Pan, Zhigang; Harris, Kenneth D. M.; Crystal Growth & Design 9 (2009) 1201–; doi:10.1021/cg801142p

data_4509268
_publ_section_title
;
 Vapour Induced Crystalline Transformation Investigated byab initioPowder
 X-ray Diffraction Analysis
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1201
_journal_paper_doi               10.1021/cg801142p
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C6 H7 N O, C9 H6 O6, H2 O'
_chemical_formula_sum            'C15 H15 N O8'
_chemical_formula_weight         337.28
_chemical_name_common
;
hydrate of 5-methyl-2-pyridone and trimesic acid
;
_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             2008-06-24T18:40
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-06-24T18:40  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                107.9097(15)
_cell_angle_beta                 97.7465(14)
_cell_angle_gamma                88.0882(10)
_cell_formula_units_Z            2
_cell_length_a                   10.54226(20)
_cell_length_b                   10.94869(29)
_cell_length_c                   7.09935(10)
_cell_volume                     772.58(3)
_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     1.2368
_exptl_absorpt_correction_T_max  0.73545
_exptl_absorpt_correction_T_min  0.73110
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.15000    
Correction is not refined.
;
_exptl_crystal_colour            white
_pd_block_id                     2008-06-24T18:40|TODA1|Kotaro_Fujii|BL19B2
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        70.0
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        6501
_pd_phase_name
'from C:/data/powder/sp8_19B2_20060313/toda1/gsas/toda1_060320_RRR_'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        69.99673
_pd_proc_2theta_range_min        4.99673
_pd_proc_info_datetime           2008-06-24T18:40:15
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 30 terms.
 Shifted Chebyshev function of 1st kind
      1:    6390.06     2:   -2786.61     3:    604.316     4:    330.390    
      5:   -620.791     6:    41.6928     7:    255.789     8:   -391.699    
      9:    122.397    10:    252.622    11:   -273.294    12:    145.352    
     13:    8.52929    14:   -201.574    15:    143.405    16:   -61.6304    
     17:   -45.9863    18:    33.7409    19:   -42.6375    20:    43.4506    
     21:    16.7749    22:   -65.1150    23:    43.5639    24:    47.2818    
     25:   -91.8905    26:    20.0581    27:    41.0822    28:   -43.6528    
     29:    48.2281    30:   -48.5181    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.98087  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.97145, Max=   1.05964
;
_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        0.0353
_pd_proc_ls_prof_wR_expected     0.0106
_pd_proc_ls_prof_wR_factor       0.0517
_pd_proc_number_of_points        6501
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.91
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_restraints     113
_refine_ls_R_Fsqd_factor         0.08028
_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.078
_reflns_d_resolution_low         10.446
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             1302
_cod_data_source_file            cg801142psup1.cif
_cod_data_source_block           TODA1_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 (134
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 (57 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        772.583(28)
_cod_database_code               4509268
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000