# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics
# This journal is © The Owner Societies 2011

data_ZeoliteA_publ

_pd_block_id
  2010-12-08T14:54|ZeoliteA|STOE_STADI_MP

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-12-17T15:00
_audit_author_name                     ZEOLA1
_audit_update_record
; 2010-12-17T15:00  Initial CIF as created by GSAS2CIF
;

_refine_ls_shift/su_max                16.61
_refine_ls_shift/su_mean               3.37
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           46
_refine_ls_goodness_of_fit_all         2.58
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

_pd_phase_name
                                       "Zeolite A"
_cell_length_a                         24.58020(20)
_cell_length_b                         24.5802
_cell_length_c                         24.5802
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           14851.0(4)
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M         "F m -3 c"

loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Na
NA1     0.09943(12)  0.09943(12)  0.09943(12)  1.0        Uani   0.02005      64
Na
NA2     0.0          0.25         0.25         0.66666    Uiso   0.356(28)    24
Na
NA3     0.25         0.1667(7)    0.1667(7)    0.1667     Uiso   0.371(31)    96
Si
SI1     0.0          0.0936(5)    0.1867(5)    1.0        Uiso   0.0197(23)   96
Al
AL1     0.0          0.1860(5)    0.0905(5)    1.0        Uiso   0.0372(27)   96
O 
O1      0.0          0.1108(4)    0.2485(12)   1.0        Uiso   0.0391(32)   96
O 
O2      0.0          0.1440(8)    0.1449(9)    1.0        Uiso   0.0297(29)   96
O 
O3      0.0539(5)    0.0576(5)    0.17155(15)  1.0        Uiso   0.0240(19)  192
O 
Ow1     0.0          0.2277(10)   0.3082(13)   0.33333    Uiso   0.094(19)    96
O 
Ow2     0.25         0.25         0.043(6)     0.175(17)  Uiso   0.27(7)      48

 
_chemical_formula_sum                  "Al3 Na3.00 O13.26 Si3"
_chemical_formula_weight               446.36
_cell_formula_units_Z                  32


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Na        96.003    0.000    0.000
 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600 
  International_Tables_Vol_C
  Si        96.0    0.000    0.000
 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 
  International_Tables_Vol_C
  Al        96.0    0.000    0.000
 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460 85.0886 1.11510 
  International_Tables_Vol_C
  O         424.396    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.0
_diffrn_radiation_wavelength           1.54056
_diffrn_radiation_type                 Cu_K\a~1~
_pd_proc_ls_prof_R_factor              0.0401
_pd_proc_ls_prof_wR_factor             0.0543
_pd_proc_ls_prof_wR_expected           0.0211
_refine_ls_R_Fsqd_factor               0.26054

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    1599.23     2:   -1117.99     3:    357.394     4:   -42.1635    
      5:    169.019     6:   -186.873     7:    44.8594     8:    100.134    
      9:   -105.372    10:    33.6544    11:   -2.08009    12:   -2.17644    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =      1.8029    
Correction is not refined.
;
_exptl_absorpt_correction_T_min        0.01862
_exptl_absorpt_correction_T_max        0.05313

_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.
 #1(GU)   =    0.000 #2(GV)   =   -9.193 #3(GW)   =    0.000
 #4(GP)   =    9.432 #5(LX)   =    0.000 #6(LY)   =   16.821
 #7(S/L)  =   0.0259 #8(H/L)  =   0.0256
 #9(trns) =    -5.64 #10(shft)=  -0.3134
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.012 #15(L22) =    0.000 #16(L33) =    0.034
 #17(L12) =   -0.004 #18(L13) =   -0.004 #19(L23) =    0.004
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00010
_pd_proc_info_datetime                 2010-12-17T15:00:59
_pd_calc_method                        "Rietveld Refinement"

_pd_meas_2theta_range_min              3.0
_pd_meas_2theta_range_max              67.49
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              3.00069
_pd_proc_2theta_range_max              67.49069
_pd_proc_2theta_range_inc              0.01

_pd_meas_number_of_points              6450
_pd_proc_number_of_points              6450

_reflns_number_total                   144
_reflns_limit_h_min                    2
_reflns_limit_h_max                    19
_reflns_limit_k_min                    0
_reflns_limit_k_max                    12
_reflns_limit_l_min                    0
_reflns_limit_l_max                    10
_reflns_d_resolution_high              1.392
_reflns_d_resolution_low               12.290
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