Database of Zeolite Structures
 
Framework Type ATN
Powder Diffraction Pattern for MAPO-39
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 4/m   (# 87)   
  Cell parameters: a = 13.2088 Å b = 13.2088Å c = 5.2771 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(DPA)x (H2O)y| [MgHAl7P8O32]-ATN
DPA = C6H15N = dipropylamine = N-propylpropan-1-amine
SMILES: CCCNCCC
;Images:  stick or 
  Refinement: X-ray single crystal refinement, Rw = 0.02, RF = 0.093
  Reference: Baur, W.H., Joswig, W., Kassner, D., Bieniok, A., Finger, G. and Kornatowski, J.
Z. Kristallogr., 214, 154-159 (1999)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  P1
P
0.21631 0.38206 0 0.898 2.4
  P2
P
0.1226 0.4167 0 0.04 1.2
  Al1
Al
0.37846 0.20842 0 0.4495 2.5
  Al3+1
Al3+
0.37846 0.20842 0 0.4495 2.5
  Al2
Al
0.4104 0.1156 0 0.02 1.6
  Al2+1
Al3+
0.4104 0.1156 0 0.02 1.6
  O1-1
O1-
0.31508 0.32477 0 0.959 4.6
  O1-2
O1-
0.15488 0.35625 0.2302 1.008 6.8
  O1-3
O1-
0.2418 0.49346 0 0.926 4.9
  O1-31
O1-
0.187 0.511 0 0.04 3.3
  O1-32
O1-
0.517 0.19 0 0.04 3.3
  O1-41
O1-
0.015 0.445 0 0.04 3.3
  C1
C
0.5 0.5 0.743 0.37 4.3
  C2
C
0.449 0.522 0.5 0.82 45.8
  C3
C
0.4857 0.513 0 0.259 23.7
  C4
C
0.4676 0.0389 0 0.381 10.5


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