Database of Zeolite Structures
 
Framework Type OWE
Powder Diffraction Pattern for UiO-28
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 b c m   (# 57)   
  Cell parameters: a = 9.2769 Å b = 14.7984Å c = 14.6106 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(DETA)2(H2O)2|2 [Mg2Al6P8O32]2-OWE
DETA = C4H13N3 = diethylenetriamine
= N'-(2-aminoethyl)ethane-1,2-diamine
SMILES: C(CNCCN)N
;Images:  stick or 
  Refinement: X-ray single crystal refinement,(Shelxtl), R1=0.108, wR2 = 0.284
  Reference: Kongshaug, K.O., Fjellvåg, H. and Lillerud, K.P.
J. Mater. Chem., 11, 1242-1247 (2001)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  P1
P
0.8765 0.343 0.25 1 0.046
  P2
P
0.682 -0.0279 0.25 1 0.041
  P3
P
0.1482 0.13343 0.1031 1 0.05
  Al1
Al
0.1426 0.347 0.115 0.82 0.048
  Mg1
Mg
0.1426 0.347 0.115 0.18 0.048
  Al2
Al
0.9015 0.1356 0.25 1 0.045
  Al3
Al
0.3323 0.0204 0.25 0.3 0.042
  Mg3
Mg
0.3323 0.0204 0.25 0.7 0.042
  O1
O
0.8256 0.2444 0.25 1 0.059
  O2
O
0.7471 0.4018 0.25 1 0.075
  O3
O
0.9667 0.3592 0.1638 1 0.071
  O4
O
0.7559 0.0616 0.25 1 0.093
  O5
O
0.5265 -0.0138 0.25 1 0.098
  O6
O
0.7279 -0.0783 0.3337 1 0.095
  O7
O
0.2562 0.0668 0.1397 1 0.086
  O8
O
0.127 0.1149 0.0007 1 0.078
  O9
O
0.0026 0.1206 0.149 1 0.072
  O10
O
0.1983 0.2308 0.1167 1 0.063
  OW1
O
0.4385 0.1583 0.25 0.48 0.137
  OW2
O
0.5019 0.2552 0.25 0.53 0.349
  N1
N
0.213 -0.084 0.0054 1 0.087
  N2
N
0.6248 0.2425 0.0481 0.5 0.099
  C1
C
0.3689 -0.0966 -0.0138 1 0.136
  C2
C
0.4356 -0.1743 0.4729 1 0.131


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