Adsorption structures of water in NaX studied by DRIFT spectroscopy and neutron powder diffraction.
Hunger, Jens; Beta, Ilir A.; Böhlig, Heinz; Ling, Chris; Jobic, Herve; Hunger, Bernd; The journal of physical chemistry. B 110 (2006) 342–353; doi:10.1021/jp054636u

data_1505695
_publ_section_title
;
 Adsorption structures of water in NaX studied by DRIFT spectroscopy and
 neutron powder diffraction.
;
_journal_issue                   1
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              342
_journal_page_last               353
_journal_paper_doi               10.1021/jp054636u
_journal_volume                  110
_journal_year                    2006
_chemical_formula_analytical     'Na88.1[Al88.1Si103.9O384] *43H2O'
_chemical_formula_sum            'Al0.92 D0.89 Na0.84 O4.45 Si1.08'
_chemical_formula_weight         147.49
_chemical_name_common            NaX
_chemical_name_systematic        ' ?'
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_audit_creation_date             2005-08-01T20:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-08-01T20:13  Initial CIF as created by GSAS2CIF'
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_cell_length_b                   25.10442
_cell_length_c                   25.10442
_cell_measurement_temperature    5
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_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  EXPGUI
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
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_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.45173E-02
Correction is not refined.
;
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_pd_proc_info_datetime           2005-08-01T20:13:45
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    182.346     2:   -30.6779     3:    29.7169     4:   -4.50833    
      5:    3.10634     6:   -3.18890     7:    2.44189     8:   -1.72787    
      9:  -0.781007    10:  -0.474458    11:   0.804027    12:    2.86164    
     13:   -2.07429    14:   -1.54306    15:    2.91886    16:  -0.107104    
     17:   0.885740    18:    1.19362    19:  -0.696129    20:   0.400034    
;
_pd_proc_ls_peak_cutoff          0.00000
_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 0.0000 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
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_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
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_cod_data_source_file            jp054636usi20050825_095708.cif
_cod_data_source_block           NAX48_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 (1700
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 (8976 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        15821.61(26)
_cod_original_sg_symbol_Hall     'F d -3'
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_gsas_exptl_extinct_corr_t_min   1.00000
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