Database of Zeolite Structures
 
Framework Type PWN
Powder Diffraction Pattern for PST-29
Input Parameters
  Wavelength:  or
  2θ range:
  Step size:
  Polarization factor:
  Background:
  Reference peak is
    peak closest to °2θ
    reflection (hkl)
       scaled to
  Intensity axis:
     
Peak shape
  Pseudo-Voigt: (1-n)Gaussian + n Lorentzian
  FWHM = sqrt (U + V tan θ + W tan2θ)
  Mixing parameter (n): %
  Peak range: FWHM
  Peak width:
    set UVW at: U =   V =   W =
    FWHM =
    FWHM =
  FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: I m -3 m   (# 229)   
  Cell parameters: a = 25.039 Å b = 25.039Å c = 25.039 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(DM-DABCO+2)11Na32(H2O)120 | [Al54Si186O480]-PWN
DM-DABCO+2 = C8H18N2+2 = dimethyltriethylenediammonium ion
= 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane
SMILES: C[N+]12CC[N+](CC1)(CC2)C
;Images:  stick or 
  Refinement: X-ray single crystal refinement, RI=0.065, wR2=0.230
  Reference: Lee, H., Shin, J., Choi, W., Choi, H.J., Yang, T., Zou, X. and Hong, S.B.
Chem. Mater., 30, 6619-6623 (2018)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.43747 0.25 0.06253 1 0.61586
  Si2
Si
0.36204 0.15046 0.06218 1 0.46979
  Si3
Si
0.23828 0.15024 0.06191 1 0.43426
  O1
O
0.30006 0.16877 0.07133 1 1.06592
  O2
O
0.40123 0.19873 0.08023 1 2.0055
  O3
O
0.37299 0.13404 0 1 1.31858
  O4
O
0.5 0.23491 0.07313 1 1.68968
  O5
O
0.22786 0.1326 0 1 0.98696
  O6
O
0.37667 0.09815 0.09815 1 1.75284
  O7
O
0.20054 0.20054 0.07808 1 1.60282
  O8
O
0.22341 0.09899 0.09899 1 1.57914
  Na1
Na
0 0 0.22334 0.361 7.89568
  Na2
Na
0 0 0.34141 0.274 7.89568
  Na3
Na
0.4371 0.2091 0.2091 0.239 7.89568
  Na4
Na
0.54 0.155 0.155 0.264 7.89568
  OW1
O
0.5 0.1348 0.1348 0.571 4.34262
  OW2
O
-0.0965 -0.0965 0.5 0.417 7.89568
  OW3
O
0.0389 0.0389 0.1481 0.277 7.89568
  C1
C
0.3572 0.211 0.213 0.0647 2.68453
  N1
N
0.3047 0.2255 0.2364 0.0647 3.4741
  C2
C
0.2616 0.2225 0.1938 0.0647 3.63201
  C3
C
0.2115 0.2489 0.2159 0.0647 4.18471
  C4
C
0.3071 0.282 0.2583 0.0647 4.18471
  C5
C
0.2576 0.2911 0.2924 0.0647 4.50054
  C6
C
0.2912 0.1871 0.281 0.0647 5.05324
  C7
C
0.2329 0.1953 0.2963 0.0647 5.36906
  N2
N
0.2159 0.2501 0.2764 0.0647 4.81636
  C8
C
0.1635 0.265 0.3 0.0647 4.34262
  C9
C
0.02292 -0.0145 0.60923 0.0477 3.94784
  N3
N
0.02263 -0.0081 0.54997 0.0477 3.94784
  C10
C
0.07919 0.003889 0.52952 0.0477 3.94784
  C11
C
0.0742 0.0256 0.473 0.0477 3.94784
  C12
C
-0.0128 0.0389 0.5344 0.0477 3.94784
  C13
C
-0.0236 0.035 0.4746 0.0477 3.94784
  C14
C
0.0034 -0.0586 0.5223 0.0477 3.94784
  C15
C
0.0179 -0.0548 0.4634 0.0477 3.94784
  N4
N
0.02228 0.004107 0.44931 0.0477 3.94784
  C16
C
0.02216 0.0108 0.39022 0.0477 3.94784


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)