Database of Zeolite Structures
 
Framework Type SOS
Powder Diffraction Pattern for SU-16
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 1 21/c 1   (# 14)   
  Cell parameters: a = 6.936 Å b = 10.493Å c = 20.448 Å
    α = 90° β = 90.09° γ = 90 °
  Chemical Formula |(DETA)4| [B8Ge16O48]-SOS
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=0.034, wR2 = 0.099
  Reference: Li, Y. and Zou, X.
Angew. Chem. Int. Ed., 44, 2012-2015 (2005)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ge1
Ge
0.44769 0.92488 0.20378 1 0.97
  Ge2
Ge
0.55025 1.22809 0.1728 1 0.94
  Ge3
Ge
0.74819 0.91223 0.08802 1 1.16
  Ge4
Ge
0.24464 1.15354 0.06335 1 1.04
  B1
B
0.1081 0.9612 0.1391 1 0.87
  B2
B
-0.1137 1.1496 0.1183 1 0.95
  O1
O
0.3987 1.2552 0.10543 1 1.39
  O2
O
0.2047 0.8949 0.19389 1 1.29
  O3
O
0.4995 1.087 0.21617 1 1.43
  O4
O
0.7309 1.0752 0.08322 1 1.35
  O5
O
0.0102 1.2084 0.06705 1 1.32
  O6
O
0.5948 0.8484 0.14707 1 1.52
  O7
O
-0.0001 1.0703 0.16222 1 1.11
  O8
O
0.7894 1.2503 0.15503 1 1.27
  O9
O
0.5231 0.8528 0.27676 1 1.53
  O10
O
0.9799 0.8662 0.10641 1 1.36
  O11
O
0.2616 1.0002 0.09239 1 1.28
  O12
O
0.3278 1.1651 -0.01695 1 1.61
  N1
N
-0.0725 0.6863 0.2192 1 1.97
  H21A
H
-0.0451 0.6537 0.2583 1 2.37
  H21B
H
-0.1804 0.732 0.2218 1 2.37
  H21C
H
0.0239 0.7362 0.2063 1 2.37
  N2
N
0.2324 0.5697 0.1353 1 4.3
  H21
H
0.3212 0.6164 0.1523 1 5.13
  N3
N
0.2743 0.7516 0.0312 1 1.91
  H31A
H
0.1478 0.7659 0.0317 1 2.29
  H31B
H
0.3276 0.7946 -0.0017 1 2.29
  H31C
H
0.3257 0.7772 0.0689 1 2.29
  C1
C
-0.0992 0.5815 0.1714 1 2.42
  H1A
H
-0.1294 0.6167 0.1288 1 2.92
  H1B
H
-0.206 0.528 0.1849 1 2.92
  C2
C
0.0836 0.5019 0.1671 1 2.87
  H2A
H
0.1255 0.4788 0.2108 1 3.47
  H2B
H
0.0568 0.424 0.1433 1 3.47
  C3
C
0.1941 0.5376 0.0592 0.675 2.84
  H3A
H
0.2242 0.449 0.0504 0.675 3.47
  H3B
H
0.0597 0.5522 0.0484 0.675 3.47
  C3'
C
0.372 0.56 0.0907 0.325 2.68
  H3A'
H
0.407 0.471 0.0855 0.325 3.16
  H3B'
H
0.4854 0.6054 0.1061 0.325 3.16
  C4
C
0.3098 0.6156 0.0225 1 3.88
  H4A
H
0.2917 0.5945 -0.0233 1 4.66
  H4B
H
0.4432 0.598 0.0334 1 4.66


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