Database of Zeolite Structures
 
Framework Type JSY
Powder Diffraction Pattern for JU-60, as-made
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 63/m   (# 176)   
  Cell parameters: a = 13.466 Å b = 13.466Å c = 25.758 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(DACH)x/2(H2O)y| [MgxAl30-xP30O120 ]-JSY
DACH = C6H14N2 = 1,2-diaminocyclohexane
= cyclohexane-1,2-diamine
SMILES: C1CCC(C(C1)N)N
;Images:  stick or 
  Refinement: X-ray single crystal refinement (SHELXL-2014), MoK(alpha), R1=0.0908, wR2 = 0.2506
  Reference: Li,Y., Li, X., Liu, J., Duan, F. and Yu, J.
Nat Commun, 6, 8328 (2015)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  P1
P
0.89979 -0.42878 0.53827 1 2.03
  P2
P
0.6649 -0.43061 0.66371 1 1.9
  P3
P
1.008 -0.2352 0.75 1 2.07
  Mg1
Mg
0.9058 -0.4253 0.66127 0.5 2.18
  Al1
Al
0.9058 -0.4253 0.66127 0.5 2.18
  Al2
Al
0.662 -0.4377 0.54256 1 1.86
  Al3
Al
0.7658 -0.2443 0.75 1 1.78
  O1
O
0.7553 -0.4633 0.6734 1 3.89
  O2
O
0.9882 -0.3555 0.4979 1 4.58
  O3
O
1.0035 -0.3014 0.7015 1 4.03
  O4
O
0.6918 -0.3246 0.6949 1 3.77
  O5
O
0.55 -0.5288 0.6785 1 3.89
  O6
O
1.1182 -0.1237 0.75 1 3.47
  O7
O
0.8692 -0.5529 0.5323 1 3.99
  O8
O
0.9436 -0.3843 0.5915 1 3.88
  O9
O
0.6631 -0.3982 0.6074 1 3.34
  O10
O
0.7948 -0.4204 0.526 1 3.89
  O11
O
0.91 -0.2106 0.75 1 3.55
  O1W
O
0.6667 -0.6667 0.75 1 5.37
  O2W
O
0.447 -0.42 0.75 0.3333 7.03
  C1
C
0.937 -0.123 0.5977 0.375 4.66
  C2
C
1.064 -0.061 0.6073 0.375 5.68
  C3
C
0.729 -0.544 0.3965 0.375 6.24
  C4
C
0.781 -0.611 0.3919 0.375 8.84


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)