Host‒Guest Stabilization of a Zeolite Strained Framework: In Situ Transformation of Zeolite MTW into the Less Dense and More Strained ITW
Rojas, Alex; San-Roman, María Luisa; Zicovich-Wilson, Claudio M.; Camblor, Miguel A.; Chemistry of Materials 25 (2013) 729–; doi:10.1021/cm303709e

data_4001759
_publ_section_title
;
 Host--Guest Stabilization of a Zeolite Strained Framework: In Situ
 Transformation of Zeolite MTW into the Less Dense and More Strained ITW
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              729
_journal_paper_doi               10.1021/cm303709e
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'C7 F N2 O24 Si12'
_chemical_formula_weight         852.10
_chemical_name_systematic        ' ?'
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_audit_creation_date             2012-07-31T15:25
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-07-31T15:25  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.05730(20)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.498797(34)
_cell_length_b                   14.91631(5)
_cell_length_c                   8.846944(32)
_cell_measurement_temperature    298
_cell_volume                     1331.408(8)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.98
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.55
_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 2
 Surface roughness abs. correction (Pitschke, et al.)
Terms =      0.0000         0.0000    
Correction is not refined.
;
_pd_block_id                     2012-07-31T15:25|AZ22403RBDEF2|mac|8C2_Pohang
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_phase_name
'from /media/Datos/AZ/TMIDMI-ITW/estructuras/PAL/AZ22403/GSAS/AZ224'
_pd_proc_info_datetime           2012-07-31T15:25:43
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    357.522     2:   -441.163     3:    348.694     4:   -257.689    
      5:    200.602     6:   -151.158     7:    113.508     8:   -90.5103    
      9:    73.2099    10:   -65.2678    11:    61.9800    12:   -56.4523    
     13:    44.6117    14:   -34.5407    15:    21.6169    16:   -9.66470    
     17:   0.578043    18:    4.94648    19:   -4.73341    20:    1.77445    
;
_pd_proc_ls_peak_cutoff          0.00020
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.86815  h= 0.000  k= 2.000  l= 1.000
 Prefered orientation correction range: Min=   0.80897, Max=   1.17401
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0002 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0707
_pd_proc_ls_prof_wR_expected     0.0434
_pd_proc_ls_prof_wR_factor       0.0921
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.13
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_restraints     62
_refine_ls_R_Fsqd_factor         0.06182
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            cm303709e_si_002.cif
_cod_data_source_block           AZ22403RBDEF2_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (134
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (169 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1331.408(10)
_cod_original_formula_sum        'C7.00 F N2.00 O24 Si12'
_cod_database_code               4001759
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000