Understanding Carbon Dioxide Adsorption on Univalent Cation Forms of the Flexible Zeolite Rho at Conditions Relevant to Carbon Capture from Flue Gases
Magdalena M. Lozinska; Enzo Mangano; John P. S. Mowat; Ashley M. Shepherd; Russell F. Howe; Stephen P. Thompson; Julia E. Parker; Stefano Brandani; Paul A. Wright; Journal of the American Chemical Society 134 (2012) 17628–17642; doi:10.1021/ja3070864

data_4118799
_publ_section_title
;
 Understanding Carbon Dioxide Adsorption on Univalent Cation Forms of the
 Flexible Zeolite Rho at Conditions Relevant to Carbon Capture from Flue
 Gases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17628
_journal_page_last               17642
_journal_paper_doi               10.1021/ja3070864
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Al0.1 Na0.09 O Si0.4'
_chemical_formula_weight         32.11
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_author_name               jpsm
_audit_creation_date             2012-07-11T17:02
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-07-11T17:02  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                   14.41336(10)
_cell_length_b                   14.41336
_cell_length_c                   14.41336
_cell_measurement_temperature    298
_cell_volume                     2994.30(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_polarisn_ratio 0.93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.827159
_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                     2012-07-11T17:02|Na-Rho|JPSM|i11
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        49.9975
_pd_meas_2theta_range_min        2.0025
_pd_meas_number_of_points        9600
_pd_phase_name                   'from D:/gsas/MyWork/MML269a/NaRho.EXP'
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        49.99749
_pd_proc_2theta_range_min        2.00249
_pd_proc_info_datetime           2012-07-11T17:02:34
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 30 terms.
 Linear interpolation
      1:    163.589     2:    101.239     3:    80.2873     4:    72.4667    
      5:    75.1749     6:    112.992     7:    139.164     8:    99.0981    
      9:    75.7076    10:    63.3395    11:    51.7694    12:    43.5294    
     13:    46.2881    14:    42.9369    15:    45.3759    16:    43.2239    
     17:    41.8309    18:    43.8143    19:    47.8809    20:    42.4235    
     21:    48.9649    22:    45.8471    23:    44.9038    24:    43.6738    
     25:    40.5249    26:    28.9289    27:    26.8405    28:    27.2822    
     29:    27.9624    30:    27.1324    
;
_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   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0770
_pd_proc_ls_prof_wR_expected     0.0689
_pd_proc_ls_prof_wR_factor       0.1034
_pd_proc_number_of_points        9600
_refine_ls_goodness_of_fit_all   1.53
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_restraints     12
_refine_ls_R_Fsqd_factor         0.06993
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.985
_reflns_d_resolution_low         10.192
_reflns_limit_h_max              15
_reflns_limit_h_min              1
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_total             195
_cod_data_source_file            ja3070864_si_002_1.cif
_cod_data_source_block           Na-Rho_publ
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_cell_volume        2994.30(6)
_cod_original_formula_sum        'Al0.10 Na0.09 O Si0.40'
_cod_database_code               4118799
_cod_database_fobs_code          4118799
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000