Database of Zeolite Structures
 
Framework Type JSN
Powder Diffraction Pattern for CoAPO-CJ69
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 1 21/c 1   (# 14)   
  Cell parameters: a = 8.9024 Å b = 14.2796Å c = 15.0637 Å
    α = 90° β = 95.068° γ = 90 °
  Chemical Formula |(DEA)2|2 [Co2Al6P8O32]2-JSN
DEA = C4H11N = diethylamine = N-ethylethanamine
SMILES: CCNCC
;Images:  stick or 
  Refinement: X-ray single crystal refinement, R(F) = 0.0478, R(wF2) = 0.1235
  Reference: Liu, Z., Song, X., Li, J., Li, Y., Yu, J. and Xu, R.
Inorg. Chem., 51, 1969-1974 (2012)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Co1
Co
0.82257 0.05886 0.24323 0.494 1.71
  Al1
Al
0.82257 0.05886 0.24323 0.506 1.71
  Co2
Co
0.61917 -0.0602 -0.09068 0.211 1.61
  Al2
Al
0.61917 -0.0602 -0.09068 0.789 1.61
  Co3
Co
0.63958 0.07044 -0.38532 0.151 1.69
  Al3
Al
0.63958 0.07044 -0.38532 0.849 1.69
  Co4
Co
0.42598 0.21385 -0.66416 0.142 1.88
  Al4
Al
0.42598 0.21385 -0.66416 0.858 1.88
  P4
P
0.60091 0.28166 -0.33783 1 1.54
  P3
P
0.64094 0.05539 -0.58707 1 1.68
  P2
P
0.64951 -0.08051 0.11125 1 1.68
  P1
P
0.81206 -0.06628 -0.25415 1 1.62
  O16
O
0.7006 -0.0547 0.02001 1 2.9
  O15
O
0.6997 0.0387 -0.49041 1 2.64
  O14
O
0.5031 0.0372 -0.1216 1 3.17
  O13
O
0.7694 -0.0638 -0.15948 1 3.3
  O12
O
0.7657 -0.0477 0.1836 1 3.47
  O11
O
0.7648 0.0246 -0.30116 1 3.13
  O10
O
0.7753 0.0648 0.3593 1 3.16
  O9
O
0.5464 0.1449 -0.5912 1 3.21
  O8
O
0.6358 -0.18648 0.1149 1 3.6
  O7
O
0.5449 -0.0265 -0.6227 1 3.2
  O6
O
0.6451 0.19226 -0.3825 1 3.23
  O5
O
0.5304 0.2557 -0.2534 1 3.65
  O4
O
0.742 0.1617 0.1822 1 3.66
  O3
O
0.5107 -0.1652 -0.1004 1 3.29
  O2
O
1.0216 0.0798 0.252 1 4.65
  O1
O
0.2664 0.1477 -0.6971 1 3.47
  N1
N
0.989 0.192 0.0476 0.5 11.37
  N1'
N
1.013 0.3026 -0.0488 0.5 11.84
  C1
C
0.8732 0.1777 -0.1126 1 14.69
  C2
C
0.914 0.1423 -0.0334 0.5 10.58
  C2'
C
0.943 0.2159 -0.0447 0.5 8.53
  C3
C
1.046 0.28 0.0361 0.5 15.32
  C3'
C
1.087 0.3442 0.0376 0.5 17.37
  C4
C
1.1054 0.32 0.1186 1 13.26


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