Reprobing the mechanism of negative thermal expansion in siliceous faujasite
Attfield, Martin; Feygenson, Mikhail; Neuefeind, Joerg C.; Proffen, Thomas E.; Hriljac, J. A.; Lucas, Timothy C.; RSC Adv.  (2016) –; doi:10.1039/C5RA23827G

data_7224242
_publ_section_title
;
 Reprobing the mechanism of negative thermal expansion in siliceous
 faujasite
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA23827G
_journal_year                    2016
_chemical_formula_sum            'O2 Si'
_chemical_formula_weight         60.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2015-07-02T12:42
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-07-02T12:42  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            192
_cell_length_a                   24.2489(12)
_cell_length_b                   24.2489
_cell_length_c                   24.2489
_cell_volume                     14258.6(7)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_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
2015-07-02T12:42|ZDDAYC35A7500KBANK5|Martin_Attfield|NOMAD
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_fixed            154.000
_pd_meas_number_of_points        3000
_pd_phase_name                   zdday
_pd_proc_info_datetime           2015-07-02T12:42:20
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:   9.973040E-02 2:   4.752260E-03 3:  -6.004120E-03 4:  -3.673820E-03
      5:  -5.537250E-03 6:   3.679070E-03 7:  -1.667640E-03 8:  -8.499890E-03
      9:  -4.795220E-0310:   1.366920E-0311:   1.038320E-0412:   2.127800E-04
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_profile_function
;
 TOF Profile function number-3 with  21 terms
 Profile coefficients for exponential pseudovoigt
  convolution Von Dreele, 1990 (unpublished)
 Peak tails are ignored  where the intensity is below 0.0020 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     0.0207
_pd_proc_ls_prof_wR_factor       0.0332
_pd_proc_number_of_points        3000
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.63
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09953
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.561
_reflns_d_resolution_low         1.556
_reflns_limit_h_max              43
_reflns_limit_h_min              1
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_total             1921
_cod_data_source_file            c5ra23827g6.cif
_cod_data_source_block           ZDDAYC35A7500KBANK5_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (40
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (10
times).

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        14258.5(21)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7224242
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000