Database of Zeolite Structures
 
Framework Type AFS
Powder Diffraction Pattern for Di-n-propylamine MAPSO-46
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 3 c 1   (# 158)   
  Cell parameters: a = 13.2251 Å b = 13.2251Å c = 26.8922 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(DPA)8 (H2O)14 | [Mg6Al22P26Si2O112]-AFS
DPA = C6H15N = dipropylamine = N-propylpropan-1-amine
SMILES: CCCNCCC   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, Rw=0.119
  Reference: Bennett, J.M. and Marcus, B.K.
Stud. Surf. Sci. Catal., 37, 269-279 (1988)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  AL1
Al
0 0 0.06457 1 1.55
  AL2
Al
0.46967 0.31584 0.13168 1 2.55
  AL3
Al
0.19875 0.96524 0.18925 1 1.04
  AL4
Al
0.46726 0.11576 0.30775 1 1.42
  AL5
Al
0.19352 0.1729 0.36246 1 1.46
  AL6
Al
0.66667 0.33333 0.4395 1 1.39
  P1
P
0.66667 0.33333 0.06039 1 1.22
  P2
P
0.19862 0.18082 0.13165 1 1.62
  P3
P
0.46965 0.10767 0.1905 1 1.02
  P4
P
0.20093 0.96592 0.30722 1 1.73
  P5
P
0.4696 0.31962 0.36555 1 1.16
  P6
P
0 0 0.43771 1 1.6
  O12
O
0.9846 0.1174 0.5852 1 1.75
  O16
O
0 0 0.9957 1 2.49
  O21
O
0.6875 0.2336 0.0819 1 1.36
  O22
O
0.735 0.0649 0.116 1 1.02
  O231
O
0.9192 0.4727 0.1661 1 2.29
  O23
O
0.7826 0.2713 0.1759 1 1.91
  O32
O
0.1515 0.2587 0.1616 1 2.65
  O321
O
0.191 0.0927 0.1748 1 1.96
  O33
O
0.3389 0.9936 0.1796 1 2.58
  O34
O
0.1638 0.2199 0.7555 1 3.21
  O43
O
0.8976 0.5052 0.7477 1 1.74
  O44
O
0.3218 0.0036 0.3158 1 1.95
  O45
O
0.5189 0.4365 0.3483 1 1.15
  O451
O
0.4884 0.2442 0.3316 1 2.85
  O54
O
0.1405 0.2616 0.3398 1 1.76
  O541
O
0.1867 0.0777 0.3187 1 2.29
  O55
O
0.7279 0.075 0.3741 1 2.09
  O56
O
0.9997 0.8889 0.4222 1 2.66
  O61
O
0.6666 0.3333 0.0081 1 2.85
  O65
O
0.7979 0.4676 0.4151 1 2.54
  C1
C
0.2968 0.1621 0.5117 1 4
  C11
C
0.0527 0.3242 0.4726 1 4
  C21
C
0.3242 0.4316 0.9472 1 4
  C2
C
0.9726 0.7011 0.5117 1 4
  N1
N
0.3242 0.08 0.4863 1 4


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