Thermal and structural properties of ethylammonium chloride and its mixture with water.
Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero; The journal of physical chemistry. B 115 (2011) 4887–4899; doi:10.1021/jp2010138

data_1501696
_publ_section_title
;
 Thermal and structural properties of ethylammonium chloride and its
 mixture with water.
;
_journal_issue                   17
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              4887
_journal_page_last               4899
_journal_paper_doi               10.1021/jp2010138
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C2 Cl N'
_chemical_formula_weight         73.48
_chemical_name_systematic        ' ?'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_audit_creation_date             2010-05-25T13:20
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-05-25T13:20  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.05111(7)
_cell_length_b                   5.05111
_cell_length_c                   9.99493(24)
_cell_volume                     255.008(7)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_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
2010-05-25T13:20|100_P4NMMM|paolo|Bruker_AXS_D8_Advance
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.022
_pd_meas_2theta_range_max        89.994
_pd_meas_2theta_range_min        8.0
_pd_meas_number_of_points        3728
_pd_phase_name                   ethyl
_pd_proc_2theta_range_inc        0.022
_pd_proc_2theta_range_max        89.994
_pd_proc_2theta_range_min        8.0
_pd_proc_info_datetime           2010-05-25T13:20:35
_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:    522.854     2:   -435.806     3:    193.084     4:   -73.0203    
      5:    69.3043     6:   -88.4581     7:    110.601     8:   -83.2246    
      9:    30.7759    10:    2.32854    11:   -5.96328    12:   -1.41967    
     13:    14.4351    14:   -24.0471    15:    20.9115    16:   -8.44214    
     17:   -3.39316    18:    6.43772    19:   -4.24317    20:   -4.66088    
     21:    9.73580    22:   -8.01590    23:   -2.36077    24:    9.98716    
     25:   -10.2717    26:    2.61171    27:    5.11427    28:   -7.34224    
     29:    3.67985    30:  -0.274768    
;
_pd_proc_ls_peak_cutoff          0.00050
_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 0.0005 times the peak
   Aniso. broadening axis   0.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0423
_pd_proc_ls_prof_wR_expected     0.0442
_pd_proc_ls_prof_wR_factor       0.0548
_pd_proc_number_of_points        3728
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.25
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     9
_refine_ls_R_Fsqd_factor         0.12398
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.093
_reflns_d_resolution_low         9.995
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             170
_cod_data_source_file            jp2010138_si_012.cif
_cod_data_source_block           100_P4NMMM_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 2.4.1 from 2010-06-29 (13
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 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        255.007(10)
_cod_original_sg_symbol_H-M      p4/nmm;2
_cod_original_formula_sum        'C2.00 Cl N'
_cod_database_code               1501696
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000