Database of Zeolite Structures
 
Framework Type STW
Powder Diffraction Pattern for SU-32
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 61 2 2   (# 178)   
  Cell parameters: a = 12.2635 Å b = 12.2635Å c = 30.2527 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(DIPA)6 F6| [Ge31.68Si28.32O120]-STW
DIPA = C6H15N = diisopropylamine = N-propan-2-ylpropan-2-amine
SMILES: CC(C)NC(C)C
;Images:  stick or 
  Refinement: X-ray single crystal refinement, R(F) = 0.0386, R(wF2) = 0.0758
  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
0.70471 0.38082 0.03344 0.684 1.4
  Si1
Si
0.70471 0.38082 0.03344 0.32 1.402
  Ge2
Ge
0.52888 0.4169 -0.03266 0.645 1.3
  Si2
Si
0.52888 0.4169 -0.03266 0.35 1.3
  Ge3
Ge
0.29888 0.39598 -0.14961 0.572 1.31
  Si3
Si
0.29888 0.39598 -0.14961 0.43 1.31
  Ge4
Ge
0.2461 0.33482 -0.04819 0.558 1.18
  Si4
Si
0.2461 0.33482 -0.04819 0.44 1.18
  Ge5
Ge
-0.03153 0.11936 -0.03335 0.179 1.14
  Si5
Si
-0.03153 0.11936 -0.03335 0.82 1.14
  O1
O
-0.0821 0 0 1 3.34
  O2
O
0.5747 0.3345 0.00054 1 2.77
  O3
O
0.12 0.2044 -0.02646 1 2.64
  O4
O
-0.0663 0.0663 -0.0833 1 3.32
  O5
O
-0.0979 0.2038 -0.0241 1 3
  O6
O
0.6438 0.3219 0.0833 1 4.97
  O7
O
0.3693 0.324 -0.03127 1 5.29
  O8
O
0.7711 0.3024 0.00996 1 5.13
  O9
O
0.7828 0.5368 0.0287 1 6.16
  O10
O
0.229 0.322 -0.10301 1 6.71
  O11
O
0.5884 0.5604 -0.0094 1 7.1
  O12
O
0.5848 0.4152 -0.0833 1 6
  F1
F
0.9016 0.4508 0.0833 1 8.37
  C1
C
0.972 0.4287 -0.1144 0.5 7.34
  H1A
H
0.9955 0.4021 -0.1408 0.5 10.98
  H1B
H
0.8878 0.3668 -0.1062 0.5 10.98
  H1C
H
0.0289 0.438 -0.091 0.5 10.98
  C2
C
0.978 0.5516 -0.1226 0.5 8.45
  H2
H
0.0703 0.6037 -0.1206 0.5 10.18
  C3
C
0.952 0.612 -0.0912 0.5 7.18
  H3A
H
0.9617 0.6889 -0.103 0.5 10.75
  H3B
H
0.0093 0.6311 -0.0668 0.5 10.75
  H3C
H
0.8675 0.5596 -0.0811 0.5 10.75
  N1
N
0.9685 0.5804 -0.1681 0.5 14.3
  H1D
H
0.9891 0.5353 -0.1857 0.5 21.4
  H1E
H
0.0205 0.662 -0.173 0.5 21.4
  H1F
H
0.8898 0.5617 -0.1737 0.5 21.4


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