Database of Zeolite Structures
 
Framework Type RTE
Powder Diffraction Pattern for RUB-3
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 1 2/m 1   (# 12)   
  Cell parameters: a = 14.039 Å b = 13.602Å c = 7.428 Å
    α = 90° β = 102.22° γ = 90 °
  Chemical Formula |(ABH)2 | [Si24O48]-RTE
ABH = C7H13N = exo-2-aminobicyclo[2.2.1.]heptane
= bicyclo[2.2.1]heptan-2-amine
SMILES: C1CC2CC1CC2N
;Images:  stick or 
  Refinement: X-ray Rietveld refinement, Rexp=0.152, Rwp=0.139, RF=0.092
  Comment: unique axis b, cell choice 1
  Reference: Marler, B., Grünewald-Lüke, A. and Gies, H.
Zeolites, 15, 388-399 (1995)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  SI1
Si
0.10276 0.11212 -0.04452 1 0
  SI2
Si
0.23364 0.11175 0.35042 1 0
  SI3
Si
0.11292 0.21938 0.58774 1 0
  O1
O
0 0.1419 0 1 0
  O2
O
0.0994 0 -0.10716 1 0
  O3
O
0.18747 0.12661 0.13589 1 0
  O4
O
0.12441 0.17997 -0.20622 1 0
  O5
O
0.26563 0 0.38796 1 0
  O6
O
0.32712 0.18095 0.41035 1 0
  O7
O
0.15422 0.13944 0.46724 1 0
  O8
O
0 0.23919 0.5 1 0


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