Database of Zeolite Structures
 
Framework Type JST
Powder Diffraction Pattern for GaGeO-CJ63
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 a -3   (# 205)   
  Cell parameters: a = 16.5716 Å b = 16.5716Å c = 16.5716 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |Ni8(EDA)3| [Ga16Ge32O96]-JST
EDA = C2H8N2 = ethylenediamine
= ethane-1,2-diamine
SMILES: C(CN)N   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, R(F) = 0.0481, R(wF2) = 0.1153
  Reference: Han, Y., Li, Y., Yu, J. and Xu, R.
Angew. Chem. Int. Ed., 50, 3003-3005 (2011)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ga1
Ga
0.84078 0.06714 0.07681 0.33 1.42
  Ge1
Ge
0.84078 0.06714 0.07681 0.67 1.42
  Ga2
Ga
0.86187 0.25744 0.08795 0.33 1.34
  Ge2
Ge
0.86187 0.25744 0.08795 0.67 1.34
  O1
O
0.9276 0.2882 0.1671 1 2.41
  O2
O
0.8174 0.1642 0.116 1 2.37
  O3
O
0.9218 0.0257 0.1328 1 2.29
  O4
O
0.7558 0.003 0.0842 1 2.64
  Ni1
Ni
0.83408 0.83408 0.83408 1 1.8
  C1
C
0.6826 0.9217 0.8326 1 9.32
  H1A
H
0.672 0.934 0.7764 1 11.13
  H1B
H
0.632 0.9282 0.8613 1 11.13
  C2
C
0.8607 0.734 0.9786 1 5.29
  H2C
H
0.9183 0.7254 0.9851 1 6.32
  H2D
H
0.835 0.7216 0.0297 1 6.32
  N1
N
0.7041 0.8394 0.8371 1 4.66
  H1C
H
0.6831 0.812 0.7952 1 5.6
  H1D
H
0.6854 0.8175 0.8832 1 5.6
  N2
N
0.8466 0.8181 0.9593 1 2.6
  H2A
H
0.8882 0.8481 0.9773 1 3.08
  H2B
H
0.8015 0.8351 0.9844 1 3.08


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