Database of Zeolite Structures
 
Framework Type SGT
Powder Diffraction Pattern for 1-aminoadamantane Sigma-2
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 41/a m d   (# 141)   
  Cell parameters: a = 10.2387 Å b = 10.2387Å c = 34.3829 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(AdaA)4 | [Si64O128]-SGT
AdaA = C10H17N = 1-aminoadamantane = adamantan-1-amine
SMILES: C1C2CC3CC1CC(C2)(C3)N
;Images:  stick or 
  Refinement: X-ray Rietveld refinement, Rwp=0.225, RF=0.100
  Comment: second origin choice in IT
  Reference: McCusker, L.B.
J. Appl. Crystallogr., 21, 305-310 (1988)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  SI1
Si
0.2843 0.25 0.1182 1 0.08
  SI2
Si
0.2811 0 0 1 0.16
  SI3
Si
0.1539 0.25 0.0349 1 0.08
  SI4
Si
0.151 0.25 0.1954 1 0.24
  O1
O
0 0.25 0.2072 1 1.03
  O2
O
0.2165 0.1201 0.2131 1 1.03
  O3
O
0.2297 0.25 0.0754 1 0.32
  O4
O
0.1689 0.25 0.1493 1 0.55
  O5
O
0 0.25 0.043 1 1.5
  O6
O
0.1913 0.1219 0.01 1 0.63
  O7
O
0.3729 0.1229 0.125 1 1.66
  C1
C
0.124 -0.126 0.125 0.3 7.9
  C2
C
0 -0.25 0.073 0.3 7.9
  C3
C
0 -0.126 0.099 0.3 7.9
  C4
C
0 -0.003 0.103 0.46 7.9
  C5
C
0.115 -0.151 0.086 0.53 7.9
  C6
C
0 -0.077 0.145 0.47 7.9


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