Database of Zeolite Structures
 
Framework Type SAO
Powder Diffraction Pattern for STA-1, Magnesium Aluminophosphate
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: P -4 n 2   (# 118)   
  Cell parameters: a = 13.62 Å b = 13.62Å c = 21.649 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(DQH+2)2.6 (H2O)6 | [Mg5Al23P28O112]-SAO
DQH+2 = C21H40N2+2 = 1,7-diquinuclidiniumheptane
= 1-[7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane
SMILES: C1C[N+]2(CCC1CC2)CCCCCCC[N+]34CCC(CC3)CC4   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, R = 0.059, Rw = 0.076; At T = 200K.
  Reference: Noble, G.W., Wright, P.A., Lightfoot, P., Morris, R.E., Hudson, K.J., Kvick, Å. and Graafsma, H.
Angew. Chem. Int. Ed., 36, 81-83 (1997)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  P1
P
0.3905 0.1197 0.1332 1 1.6
  P2
P
0.11 0.1207 0.1892 1 1.69
  P3
P
0.2094 -0.1143 0.0563 1 1.7
  P4
P
0.2953 -0.2047 0.25 1 1.73
  Al1
Al
0.2022 0.1119 0.0597 1 1.76
  Al2
Al
0.1156 -0.1114 0.1885 1 1.85
  Al3
Al
0.39 -0.1082 0.1346 1 1.96
  Al4
Al
0.295 0.205 0.25 1 1.57
  O1
O
0.322 0.141 0.0821 1 3
  O2
O
0.3706 0.1832 0.1872 1 3.3
  O3
O
0.3763 0.0132 0.1538 1 2.4
  O4
O
0.4928 0.136 0.111 1 2.5
  O5
O
0.1959 -0.0099 0.0369 1 3.7
  O6
O
0.126 0.1403 0.122 1 2.6
  O7
O
0.1812 0.1848 -0.0039 1 3.1
  O8
O
0.1737 0.1878 0.2267 1 2.5
  O9
O
0.1332 0.0152 0.2036 1 2.5
  O10
O
0.3141 -0.1304 0.0715 1 3.8
  O11
O
0.1439 -0.1372 0.1105 1 2.9
  O12
O
0.0057 0.1434 0.2061 1 2.5
  O13
O
0.1906 -0.1879 0.2353 1 2.8
  O14
O
0.3577 -0.1789 0.1965 1 4


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