Database of Zeolite Structures
 
Framework Type DFO
Powder Diffraction Pattern for Decamethonium DAF-1
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 6/m m m   (# 191)   
  Cell parameters: a = 22.351 Å b = 22.351Å c = 21.693 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(DecM+2)7 (H2O)40 | [Mg14Al52P66O264]-DFO
DecM+2 = C16H38N2+2 = decamethonium ion
= trimethyl-[10-(trimethylazaniumyl)decyl]azanium
SMILES: C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, Rw=0.122
  Reference: Wright, P.A., Jones, R.H., Natarajan, S., Bell, R.G., Chen, J.S., Hursthouse, M.B. and Thomas, J.M.
Chem. Commun., , 633-635 (1993)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  T1
Si
0.0803 0.3024 0.5 1 1.87
  T2
Si
0.1471 0.4356 0.1836 1 1.88
  T3
Si
0.0816 0.471 0.294 1 1.8
  T4
Si
0.0811 0.4703 0.0727 1 2.27
  T5
Si
0.1217 0.3812 0.3706 1 1.97
  T6
Si
0.0782 0.2904 0.2486 1 2.05
  O1
O
0.0993 0.3514 0.1995 1 3.71
  O2
O
0.0923 0.352 0.4391 1 4.1
  O3
O
0.1063 0.443 0.3533 1 3.48
  O4
O
0.1306 0.4517 0.1122 1 3.49
  O5
O
0.1298 0.4794 0.2351 1 4.37
  O6
O
0.0847 0.3203 0.3175 1 3.98
  O7
O
0 0.2363 0.5 1 3.29
  O8
O
0.1375 0.275 0.5 1 4.37
  O9
O
0 0.2285 0.2361 1 2.88
  O10
O
0 0.4158 0.879 1 4.33
  O11
O
0 0.4188 0.2775 1 3.55
  O12
O
0.0953 0.4615 0 1 3.76
  O13
O
0.2295 0.459 0.1903 1 3.45
  O14
O
0.0935 0.5468 0.3133 1 2.78
  O15
O
0.205 0.4101 0.3678 1 2.8
  O16
O
0.1293 0.2586 0.2404 1 2.8
  O17
O
0.0974 0.5487 0.0867 1 4.36
  C1
C
0.5 0 0.5 1 11.84
  C2
C
0.4453 0.0246 0.5 0.3333 11.84
  C3
C
0.5197 0.0394 0.4403 0.3333 11.84
  C4
C
0.66667 0.33333 0.2688 1 11.84
  C5
C
0.6406 0.2811 0.3088 0.3333 11.84
  C6
C
0.5949 0.2974 0.3129 0.3333 9.67


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