Database of Zeolite Structures
 
Framework Type SFO
Powder Diffraction Pattern for SSZ-51
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 = 21.759 Å b = 13.821Å c = 14.224 Å
    α = 90° β = 98.849° γ = 90 °
  Chemical Formula |(DMAP)4 (H2O)2|2 [Al16P16O64]2-SFO
DMAP = C7H10N2 = 4-dimethylaminopyridine
= N,N-dimethylpyridin-4-amine
SMILES: CN(C)C1=CC=NC=C1
;Images:  stick or 
  Refinement: X-ray single crystal refinement (Shelxtl), R1=0.063, wR2 = 0.144
  Reference: Morris, R.E., Burton, A., Bull, L.M. and Zones, S.I.
Chem. Mater., 16, 2844-2851 (2004)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  P1
P
0.05959 0.12051 0.01465 1 0.92
  P2
P
0.17164 -0.21536 -0.10591 1 0.72
  P3
P
0.26241 0.11092 0.06219 1 0.7
  P4
P
0.15797 -0.11435 0.20493 1 0.84
  Al5
Al
0.16167 0.20348 -0.09108 1 0.72
  Al6
Al
0.08374 -0.10027 0.00792 1 1.02
  Al7
Al
0.24608 -0.1086 0.05953 1 0.97
  Al8
Al
0.16015 0.10872 0.19667 1 0.9
  F1
F
0.16788 -0.0447 0.0268 1 1.41
  O1
O
0.22897 -0.1626 -0.055 1 0.99
  O2
O
0.06186 0.018 -0.0248 1 1.78
  O3
O
0.22339 0.1355 -0.0337 1 0.98
  O4
O
0.11318 -0.1871 -0.0648 1 1.18
  O5
O
0.22535 0.1317 0.1424 1 1.18
  O6
O
0.09876 -0.1272 0.1326 1 1.09
  O7
O
-0.00718 0.1541 0.0104 1 1.11
  O8
O
0.28447 0.0057 0.0636 1 0.99
  O9
O
0.15195 0.1788 -0.2107 1 1.27
  O10
O
0.17882 0.32662 -0.0764 1 0.92
  O11
O
0.18042 -0.3253 -0.0945 1 0.89
  O12
O
0.09318 0.1886 -0.0449 1 1.49
  O13
O
0.16196 0.1915 0.2881 1 1.18
  O14
O
0.21551 -0.1449 0.1634 1 1.41
  O15
O
0.09222 0.1252 0.1172 1 2
  O16
O
0.16478 -0.009 0.24 1 1.29
  N1
N
0.5645 0.0736 0.8922 1 2.87
  H1
H
0.603 0.0952 0.9014 1 3.47
  C2
C
0.5183 0.1371 0.8795 1 2.88
  H2
H
0.5273 0.2044 0.8815 1 3.47
  C3
C
0.4587 0.1067 0.8638 1 2.58
  H3
H
0.426 0.1529 0.8536 1 3.08
  C4
C
0.444 0.0056 0.8622 1 1.5
  C5
C
0.4951 -0.0583 0.8771 1 2.46
  H5
H
0.4881 -0.1261 0.8772 1 2.92
  C6
C
0.5548 -0.0236 0.8915 1 2.83
  H6
H
0.5891 -0.067 0.9008 1 3.4
  N7
N
0.3847 -0.0218 0.847 1 2.64
  C8
C
0.3332 0.0453 0.8325 1 3.5
  H8A
H
0.3378 0.0925 0.8845 1 4.18
  H8B
H
0.2941 0.0098 0.8312 1 4.18
  H8C
H
0.3328 0.0791 0.7718 1 4.18
  C9
C
0.3698 -0.126 0.8446 1 4.11
  H9A
H
0.3974 -0.1602 0.8075 1 4.97
  H9B
H
0.3265 -0.1354 0.8151 1 4.97
  H9C
H
0.3756 -0.1515 0.9097 1 4.97
  OW1
O
0.5 -0.2701 0.75 0.6 4.82
  OW2
O
0.5 -0.413 0.75 0.2 4.18
  OW3
O
0.5 0.311 0.75 0.2 5.37


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