Database of Zeolite Structures
 
Framework Type SOF
Powder Diffraction Pattern for SU-15
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: C 1 2/c 1   (# 15)   
  Cell parameters: a = 20.578 Å b = 12.401Å c = 10.457 Å
    α = 90° β = 104.58° γ = 90 °
  Chemical Formula |(DIPA)4 F4| [Ge23.6Si16.4O80]-SOF
DIPA = C6H15N = diisopropylamine = N-propan-2-ylpropan-2-amine
SMILES: CC(C)NC(C)C   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, R(F) = 0.0479, R(wF2) = 0.119
  Reference: Tang, L., Shi, L., Bonneau, C., Sun, J., Yue, H., Ojuva, A., Lee, B.-L., Kritikos, M., Bell, R.G., Bacsik, Z., Mink, J. and Zou, X.
Nature Mater., 7, 381-385 (2008)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ge1
Ge
0.30607 0.09677 0.18033 0.7331 0.758016
  Ge2
Ge
0.30373 -0.09227 0.37763 0.7511 0.813288
  Ge3
Ge
0.34845 0.33902 0.1978 0.6401 0.836976
  Ge4
Ge
0.34438 0.33428 -0.10102 0.5931 0.860664
  Ge5
Ge
0.45298 0.49325 -0.1492 0.2201 0.742224
  Si1
Si
0.30607 0.09677 0.18033 0.2672 0.758016
  Si2
Si
0.30373 -0.09227 0.37763 0.2492 0.813288
  Si3
Si
0.34845 0.33902 0.1978 0.3602 0.836976
  Si4
Si
0.34438 0.33428 -0.10102 0.4072 0.860664
  Si5
Si
0.45298 0.49325 -0.1492 0.7802 0.742224
  O11
O
0.34107 0.0015 0.299 1 1.721328
  O10
O
0.5 0.4736 -0.25 1 3.86904
  O9
O
0.3071 0.0396 0.0316 1 1.887144
  O8
O
0.4052 0.3863 -0.1674 1 1.863456
  O7
O
0.5 0.5 0 1 3.71112
  O6
O
0.3636 0.3849 0.0546 1 2.416176
  O5
O
0.3597 0.204 0.22 1 1.792392
  O4
O
0.4102 0.3945 0.3213 1 2.179296
  O3
O
0.2279 0.1222 0.2033 1 2.037168
  O2
O
0.2249 -0.1157 0.2774 1 1.887144
  O1
O
0.3578 -0.1998 0.3875 1 1.966104
  F1
F
0.25 0.25 0 1 6.39576
  N1
N
0.4668 0.8025 0.235 0.25 0.23688
  N1'
N
0.4697 0.8606 0.1938 0.25 0.3948
  C1
C
0.3676 0.7727 0.054 0.5 3.948
  C2
C
0.432 0.8324 0.095 0.5 2.84256
  C3
C
0.4721 0.8258 0.01 0.5 4.26384


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