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_1505694
_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] *18H2O'
_chemical_formula_sum            'Al0.92 D0.38 Na0.91 O4.19 Si1.08'
_chemical_formula_weight         143.79
_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             2005-08-01T20:24
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-08-01T20:24  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            96
_cell_length_a                   25.10741(16)
_cell_length_b                   25.10741
_cell_length_c                   25.10741
_cell_measurement_temperature    5
_cell_volume                     15827.26(10)
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  EXPGUI
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.4
_exptl_absorpt_correction_T_max  0.98183
_exptl_absorpt_correction_T_min  0.98177
_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.
;
_pd_block_id                     2005-08-01T20:24|NAX25
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        151.2
_pd_meas_2theta_range_min        0.05
_pd_meas_number_of_points        3024
_pd_phase_name                   NaX-25
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        151.1279
_pd_proc_2theta_range_min        -0.0221
_pd_proc_info_datetime           2005-08-01T20:24:47
_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:    199.778     2:   -19.5786     3:    30.2938     4:   -5.24347    
      5:    3.04775     6:   -4.20423     7:   -2.72784     8:   -1.15154    
      9:   -3.31095    10:   -3.24475    11:  -0.287343    12:    2.55833    
     13:   -5.29209    14:   -2.89879    15:   0.455718    16:   -1.44847    
     17:   -2.30224    18:   0.101916    19:   -1.08280    20:   0.258534    
;
_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
;
_pd_proc_ls_prof_R_factor        0.0273
_pd_proc_ls_prof_wR_expected     0.0199
_pd_proc_ls_prof_wR_factor       0.0355
_pd_proc_number_of_points        3024
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.81
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_restraints     28
_refine_ls_R_Fsqd_factor         0.01929
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.243
_reflns_d_resolution_low         8.877
_reflns_limit_h_max              20
_reflns_limit_h_min              1
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_total             369
_cod_data_source_file            jp054636usi20050825_095613.cif
_cod_data_source_block           NAX25_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 (818
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 (44 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        15827.26(30)
_cod_original_sg_symbol_Hall     'F d -3'
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               1505694
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000