Database of Zeolite Structures
 
Framework Type NON
Powder Diffraction Pattern for 2-aminopentane Nonasil
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: F m m m   (# 69)   
  Cell parameters: a = 22.232 Å b = 15.058Å c = 13.627 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(PenA)4 | [Si88O176]-NON
PenA = C5H13N = 2-aminopentane = pentan-2-amine
SMILES: CCCC(C)N   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, Rw=0.125
  Reference: Marler, B., Dehnbostel, N., Eulert, H.-H., Gies, H. and Liebau, F.
J. Incl. Phenom., 4, 339-349 (1986)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  SI1
Si
0.3745 0.1635 0.3103 1 1.66
  SI2
Si
0.2798 0.5 0.5 1 2.05
  SI3
Si
0.295 0.327 0 1 2.84
  SI4
Si
0.5 0.1051 0.6156 1 0.32
  SI5
Si
0.3173 0.5 0.2831 1 2.29
  O1
O
0.3356 0.3282 0.9056 1 5.13
  O2
O
0.4427 0.1462 0.3374 1 1.97
  O3
O
0.352 0.405 0.2525 1 10.11
  O4
O
0.2702 0.4329 0 1 12.79
  O5
O
0.3197 0.5 0.5937 1 3.4
  O6
O
0.3667 0.25 0.25 1 17.13
  O7
O
0 0 0.1392 1 2.05
  O8
O
0.5 0.1155 0.5 1 0.39
  O9
O
0.25 0 0.25 1 1.82
  O10
O
0.25 0.25 0 1 9.95
  C1
C
0.5 0.4489 0.57 1 19.11
  C2
C
0.4659 0.3547 0.5 1 10.11
  C3
C
0 0 0.5 1 32.37


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