Capture of Volatile Iodine, a Gaseous Fission Product, by Zeolitic Imidazolate Framework-8
Dorina F. Sava; Mark A. Rodriguez; Karena W. Chapman; Peter J. Chupas; Jeffery A. Greathouse; Paul S. Crozier; Tina M. Nenoff; Journal of the American Chemical Society 133 (2011) 12398–12401; doi:10.1021/ja204757x

data_4106568
_publ_contact_author_address
; 
Surface and Interface Sciences (Org. 1114)
Sandia National Laboratories
Albuquerque, NM 87185-1415, USA
;
_publ_contact_author_email       tmnenof@sandia.gov
_publ_contact_author_fax         '(505) 844-0340'
_publ_contact_author_name        'Tina M. Nenoff'
_publ_contact_author_phone       '(505) 844-5470'
_publ_section_title
;
 Capture of Volatile Iodine, a Gaseous Fission Product, by Zeolitic
 Imidazolate Framework-8
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12398
_journal_page_last               12401
_journal_paper_doi               10.1021/ja204757x
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
;
I5.04, 2(C48 N24 Zn6)
;
_chemical_formula_sum            'C96 I5.04 N48 Zn12'
_chemical_formula_weight         3249.70
_chemical_name_systematic        ' ?'
_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
;
;
_audit_creation_date             2011-02-18T16:31
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-02-18T16:31  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            1
_cell_length_a                   17.0293(3)
_cell_length_b                   17.0293
_cell_length_c                   17.0293
_cell_volume                     4938.45(9)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  '11-BM-B: Advanced Photon Source, ANL'
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.413914
_diffrn_source_type              synchrotron
_exptl_absorpt_correction_T_max  0.93222
_exptl_absorpt_correction_T_min  0.93222
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.10000    
Correction is not refined.
;
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             1537.0
_pd_block_id                     2011-02-18T16:31|8830||
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_phase_name                   'Zn framework'
_pd_proc_info_datetime           2011-02-18T16:31:34
_pd_proc_ls_background_function
;   GSAS Background function number 4 with  7 terms.
 Power series in Q**2n/n!
      1:    150.747     2:    410.331     3:   -313.234     4:    251.323    
      5:   -187.428     6:    88.5093     7:   -18.1168    
;
_pd_proc_ls_peak_cutoff          0.00050
_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 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0641
_pd_proc_ls_prof_wR_expected     0.0407
_pd_proc_ls_prof_wR_factor       0.0869
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_all   2.14
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.12955
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        2.276
_reflns_d_resolution_low         8.515
_reflns_limit_h_max              8
_reflns_limit_h_min              1
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              0
_reflns_number_total             35
_cod_data_source_file            ja204757x_si_002.cif
_cod_data_source_block           8830_publ
_cod_original_cell_volume        4938.47(9)
_cod_database_code               4106568
_cod_database_fobs_code          4106568
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000