Database of Zeolite Structures
 
Framework Type TON
Powder Diffraction Pattern for Diethylamine Theta-1 (Silica ZSM-22)
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: C m c 21   (# 36)   
  Cell parameters: a = 13.859 Å b = 17.42Å c = 5.038 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |DEA| [Si24O48]-TON
DEA = C4H11N = diethylamine = N-ethylethanamine
SMILES: CCNCC
;Images:  stick or 
  Refinement: X-ray single crystal refinement, Rw=0.056
  Reference: Marler, B.
Zeolites, 7, 393-397 (1987)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  SI1
Si
0 0.2737 0.25 1 0.67
  SI2
Si
0 0.3768 0.7465 1 0.58
  SI3
Si
0.2951 0.0482 0.2265 1 0.8
  SI4
Si
0.2055 0.2112 0.1445 1 0.58
  O1
O
0.0923 0.4268 0.6977 1 1.47
  O2
O
0.0942 0.2224 0.2068 1 1.9
  O3
O
0.2712 0.3789 0.6639 1 1.88
  O4
O
0.2288 0.48 0.0234 1 1.05
  O5
O
0.2705 0.2584 0.3535 1 1.48
  O6
O
0 0.3062 0.5441 1 1.6
  O7
O
0 0.345 0.0493 1 1.45
  C1
C
0.5 0.5195 0.1363 0.575 22.11
  C2
C
0.5 0.5124 0.3458 0.7 22.11


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