Database of Zeolite Structures
 
Framework Type SAS
Powder Diffraction Pattern for STA-6
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 4/m n c   (# 128)   
  Cell parameters: a = 14.322 Å b = 14.322Å c = 10.424 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(TMC)1.5 (H2O)2.5 | [Mg3Al13P16O64]-SAS
TMC = C14H34N4 = tetramethylcyclam
= 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane
SMILES: CN1CCCN(CCN(CCCN(CC1)C)C)C   Images:  stick or 3D
  Refinement: X-ray synchrotron single crystal refinement, RF = 0.094, wR2 = 0.313
  Reference: Patinec, V., Wright, P.A., Lightfoot, P., Aitken, R.A. and Cox, P.A.
J. Chem. Soc., Dalton Trans., , 3909-3911 (1999)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Al1
Al
0.2689 0.1091 0 0.85 1.66
  Al2
Al
0.3907 0.8907 0.75 0.85 2.45
  Mg1
Mg
0.2689 0.1091 0 0.15 1.66
  Mg2
Mg
0.3907 0.8907 0.75 0.15 2.45
  P1
P
0.6101 0.8899 0.75 1 2.45
  P2
P
0.2666 0.8863 0 1 1.89
  O1
O
0.2414 0.9886 0 1 3
  O2
O
0.3209 0.8603 0.8826 1 3.87
  O3
O
0.5093 0.8722 0.7865 1 3.87
  O4
O
0.175 0.8339 0 1 3.4
  O5
O
0.6683 0.8619 0.8614 1 5.05
  N1
N
0.5595 0.6718 0.0547 0.09 23.7
  N2
N
0.5368 0.3621 0 0.09 23.7
  N3
N
0.4221 0.5146 0.2956 0.09 23.7
  N4
N
0.4938 0.5105 0.7902 0.09 23.7
  C1
C
0.4937 0.7371 1 0.09 23.7
  C2
C
0.6187 0.3376 0.0918 0.09 23.7
  C3
C
0.4966 0.4748 0.3812 0.09 23.7
  C4
C
0.4092 0.5505 0.7258 0.09 23.7
  C5
C
0.4451 0.32 0.0477 0.09 23.7
  C6
C
0.4066 0.348 0.1815 0.09 23.7
  C7
C
0.3685 0.4473 0.2101 0.09 23.7
  C8
C
0.4508 0.605 0.2332 0.09 23.7
  C9
C
0.5145 0.5906 0.1159 0.09 23.7
  C10
C
0.646 0.6501 0.9782 0.09 23.7
  C11
C
0.648 0.5692 0.8802 0.09 23.7
  C12
C
0.581 0.5662 0.7643 0.09 23.7
  C13
C
0.5025 0.4061 0.7672 0.09 23.7
  C14
C
0.5593 0.3481 0.8665 0.09 23.7


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