A Solid-State Dehydration Process in an Organic Material Associated with Substantial Hydrogen-Bond Reorganization, Investigated by Powder X-ray Diffraction
Martí-Rujas, Javier; Morte-Ródenas, Anabel; Guo, Fang; Thomas, Nigel; Fujii, Kotaro; Kariuki, Benson M.; Harris, Kenneth D. M.; Crystal Growth & Design 10 (2010) 3176–; doi:10.1021/cg100330c

data_4501722
_publ_section_title
;
 A Solid-State Dehydration Process in an Organic Material Associated with
 Substantial Hydrogen-Bond Reorganization, Investigated by Powder X-ray
 Diffraction
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3176
_journal_paper_doi               10.1021/cg100330c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C6 H15 N O2'
_chemical_formula_weight         133.19
_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             2010-02-05T11:14
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-02-05T11:14  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                66.6999(13)
_cell_angle_beta                 84.6295(15)
_cell_angle_gamma                83.1542(10)
_cell_formula_units_Z            2
_cell_length_a                   6.42596(15)
_cell_length_b                   7.19411(17)
_cell_length_c                   10.04415(26)
_cell_volume                     422.873(18)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_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                     2010-02-05T11:14|TBA-ACETATE||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        59.9293
_pd_meas_2theta_range_min        7.6917
_pd_meas_number_of_points        3129
_pd_phase_name
'from C:/data/Tba_Acac/Rietveld/RIETVELD_HADD_1.cif'
_pd_proc_2theta_range_inc        0.0167
_pd_proc_2theta_range_max        59.96237
_pd_proc_2theta_range_min        7.72477
_pd_proc_info_datetime           2010-02-05T11:14:46
_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:    9515.91     2:   -10425.1     3:    3338.13     4:    1.26907    
      5:   -1063.73     6:    723.388     7:    100.924     8:   -552.056    
      9:    499.559    10:   -333.391    11:    89.3579    12:    122.780    
     13:   -71.8137    14:    1.94855    15:   -103.363    16:    177.016    
     17:   -84.0958    18:   -39.8071    19:    98.9055    20:   -106.565    
     21:    61.5119    22:    4.86365    23:   -31.1755    24:    33.9334    
     25:   -56.8087    26:    33.7996    27:   -7.95281    28:   -2.87831    
     29:    11.7540    30:   -17.8772    31:    5.27995    32:    26.9935    
     33:   -24.5103    34:    20.4075    35:   -19.7317    36:    27.6906    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.17941  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.60954, Max=   1.28082
;
_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 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0147
_pd_proc_ls_prof_wR_expected     0.0101
_pd_proc_ls_prof_wR_factor       0.0207
_pd_proc_number_of_points        3129
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.11
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_restraints     62
_refine_ls_R_Fsqd_factor         0.08426
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.551
_reflns_d_resolution_low         9.213
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              -4
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             242
_cod_data_source_file            cg100330c_si_001.cif
_cod_data_source_block           TBA-ACETATE_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 (29
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 (39 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        422.873(23)
_cod_database_code               4501722
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000