Database of Zeolite Structures
 
Framework Type AEL
Powder Diffraction Pattern for Di-isopropylamine MnAPO-11
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 b m 2   (# 46)   
  Cell parameters: a = 13.472 Å b = 18.712Å c = 8.4431 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(DIPA)2| [Mn2Al18P20O80]-AEL
DIPA = C6H15N = diisopropylamine = N-propan-2-ylpropan-2-amine
SMILES: CC(C)NC(C)C
;Images:  stick or 
  Refinement: X-ray single crystal refinement, Rw=0.042
  Comment: Non-standard ba-c setting
  Reference: Pluth, J.J., Smith, J.V. and Richardson Jr., J.W.
J. Phys. Chem., 92, 2734-2738 (1988)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  AL1
Al
0.139 0.0331 -0.203 1.034 3.553
  AL2
Al
0.9501 0.106 0.294 1.028 3.553
  AL3
Al
0.8565 0.25 -0.208 1.01 2.921
  P1
P
0.1464 0.0365 0.17 0.913 3.324
  P2
P
0.9515 0.10846 -0.334 0.912 3.024
  P3
P
0.8621 0.25 0.163 0.904 2.661
  O1
O
0.143 0.0364 0 1 9.396
  O2
O
0.9515 0.112 0.491 1 10.185
  O3
O
0.8542 0.25 0.001 1 10.422
  O4
O
0.2455 0.0612 0.228 1 6.711
  O5
O
0.069 0.0874 0.234 1 6.632
  O51
O
0.0564 0.0974 -0.277 1 6.79
  O6
O
0.125 0.9611 0.232 1 7.106
  O61
O
0.1158 0.9498 -0.276 1 7.896
  O7
O
0.9175 0.1863 0.221 1 8.764
  O71
O
0.9169 0.1786 -0.267 1 8.922
  O8
O
0.762 0.25 0.227 1 9.554
  C1
C
0.25 0.25 0.073 0.646 21.318
  C2
C
0.246 0.25 0.346 0.646 21.318
  C3
C
0.3449 0.25 0.457 1.292 13.738
  C4
C
0.161 0.25 0.448 1.292 17.371
  N1
N
0.301 0.206 0.242 0.323 17.371


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