Database of Zeolite Structures
 
Framework Type AFY
Powder Diffraction Pattern for Di-n-propylamine CoAPO-50
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   (# 147)   
  Cell parameters: a = 12.7468 Å b = 12.7468Å c = 9.0153 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(DPA)3 (H2O)7 | [Co3Al5P8O32]-AFY
DPA = C6H15N = dipropylamine = N-propylpropan-1-amine
SMILES: CCCNCCC
;Images:  stick or 
  Refinement: X-ray single crystal refinement, Rw=0.071
  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)
    
  AL2
Al
0.85585 0.32535 0.40999 1 0.09
  CO1
Co
0.33333 0.66667 0.18423 1 0.24
  P1
P
0.66667 0.33333 0.19314 1 0.23
  P2
P
0.32138 0.86415 0.38454 1 0.23
  O31
O
0.85934 0.44164 0.5244 1 0.29
  O32
O
0.3976 0.20587 0.52481 1 0.39
  O11
O
0.54705 0.23176 0.25047 1 0.45
  O12
O
0.20298 0.50794 0.24269 1 0.36
  O14
O
0.33333 0.66667 -0.02687 1 0.36
  O2
O
0.3566 0.99417 0.35229 1 0.44
  C1
C
0.40093 0.40351 0.07477 1 8.9
  C11
C
0.21931 0.21598 0.20291 1 10.03
  C2
C
0.46509 0.00622 0.04137 1 14.41
  C21
C
0.34138 0.32934 0.23073 1 17.57
  N1
N
0.28549 0.01616 0.90866 1 20.45


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