Synchrotron X-ray, Photoluminescence, and Quantum Chemistry Studies of Bismuth-Embedded Dehydrated Zeolite Y
Hong-Tao Sun; Yoshitaka Matsushita; Yoshio Sakka; Naoto Shirahata; Masahiko Tanaka; Yoshio Katsuya; Hong Gao; Keisuke Kobayashi; Journal of the American Chemical Society 134 (2012) 2918–2921; doi:10.1021/ja211426b

data_4117463
_publ_section_title
;
 Synchrotron X-ray, Photoluminescence, and Quantum Chemistry Studies of
 Bismuth-Embedded Dehydrated Zeolite Y
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2918
_journal_page_last               2921
_journal_paper_doi               10.1021/ja211426b
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Bi0.04 Na0.14 O2 Si'
_chemical_formula_weight         72.34
_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_author_name               NAA1
_audit_creation_date             2011-05-31T17:28
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-05-31T17:28  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                   24.60237(14)
_cell_length_b                   24.60237
_cell_length_c                   24.60237
_cell_volume                     14891.24(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 2.677
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.653
_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                     2011-05-31T17:28|NAA1|NAA1|Sychro
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        38.3281
_pd_meas_2theta_range_min        1.5001
_pd_meas_number_of_points        12277
_pd_phase_name                   'from C:/GSAS/NAA1-TRY28/FAU.cif'
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        38.26868
_pd_proc_2theta_range_min        1.440677
_pd_proc_info_datetime           2011-05-31T17:28:22
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    661.179     2:   -369.775     3:    128.354     4:   -42.1215    
      5:   0.324405     6:   -39.3887     7:    70.9181     8:   -44.3619    
      9:    2.94398    10:    24.3546    11:   -28.1561    12:    9.03354    
     13:    5.60900    14:   -13.9440    15:    14.2181    16:   -1.94916    
     17:   -1.66313    18:    1.89533    19:   0.415388    20:   -11.0020    
     21:    14.2313    22:   -8.12564    23:   -1.86180    24:    7.94458    
     25:   -5.27395    26:    1.59904    27:    2.16314    28:   -2.28171    
     29:   -2.44595    30:    1.21103    31:   0.762109    32:   0.476456    
     33:   6.356000E-0334:   -1.57854    35:    1.58940    36:   5.553500E-02
;
_pd_proc_ls_peak_cutoff          0.01000
_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 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0201
_pd_proc_ls_prof_wR_expected     0.0372
_pd_proc_ls_prof_wR_factor       0.0314
_pd_proc_number_of_points        12277
_refine_ls_goodness_of_fit_all   0.84
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.16459
_refine_ls_shift/su_max          1.49
_refine_ls_shift/su_mean         0.41
_reflns_d_resolution_high        0.998
_reflns_d_resolution_low         14.204
_reflns_limit_h_max              25
_reflns_limit_h_min              1
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_total             419
_cod_data_source_file            ja211426b_si_002.cif
_cod_data_source_block           NAA1_publ
_cod_original_cell_volume        14891.24(25)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4117463
_cod_database_fobs_code          4117463
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000