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_4118800
_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            'C0.11 Al0.1 Na0.1 O1.21 Si0.4'
_chemical_formula_weight         36.77
_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             2012-07-11T15:51
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-07-11T15:51  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                   14.62823(6)
_cell_length_b                   14.62823
_cell_length_c                   14.62823
_cell_measurement_temperature    298
_cell_volume                     3130.223(13)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_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                     2012-07-11T15:51|Na-Rho-CO2|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 C:/Users/john/Dropbox/Magda/MML269b_Diamond/MML269b/HRho.EXP'
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        49.99751
_pd_proc_2theta_range_min        2.00251
_pd_proc_info_datetime           2012-07-11T15:51:05
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 20 terms.
 Linear interpolation
      1:    896.332     2:    448.465     3:    387.081     4:    511.711    
      5:    745.954     6:    477.094     7:    339.866     8:    305.147    
      9:    256.885    10:    259.714    11:    254.890    12:    258.733    
     13:    245.839    14:    268.459    15:    266.766    16:    234.996    
     17:    201.100    18:    169.492    19:    156.853    20:    152.622    
;
_pd_proc_ls_peak_cutoff          0.00085
_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 0.0009 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0559
_pd_proc_ls_prof_wR_expected     0.0296
_pd_proc_ls_prof_wR_factor       0.0712
_pd_proc_number_of_points        9600
_refine_ls_goodness_of_fit_all   2.43
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_restraints     7
_refine_ls_R_Fsqd_factor         0.07395
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.982
_reflns_d_resolution_low         10.344
_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             204
_cod_data_source_file            ja3070864_si_002_2.cif
_cod_data_source_block           Na-Rho-CO2_publ
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_cell_volume        3130.23(4)
_cod_original_formula_sum        'C0.11 Al0.10 Na0.10 O1.21 Si0.40'
_cod_database_code               4118800
_cod_database_fobs_code          4118800
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000