Database of Zeolite Structures
 
Framework Type ASV
Powder Diffraction Pattern for ASU-7
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 c c   (# 124)   
  Cell parameters: a = 8.7795 Å b = 8.7795Å c = 14.4696 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(DMA)2 (H2O)2 | [Ge20O40]-ASV
DMA = C2H7N = dimethylamine = N-methylmethanamine
SMILES: CNC
;Images:  stick or 
  Refinement: X-ray single crystal refinement, RF = 0.025, wRF2 = 0.053; at -75 C.
  Reference: Li, H. and Yaghi, O.M.
J. Am. Chem. Soc., 120, 10569-10570 (1998)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ge1
Ge
0 0.5 0.25 1 0.71
  Ge2
Ge
0.2565 0.4239 0.1086 1 0.71
  O1
O
0.1043 0.3755 0.181 1 0.95
  O20
O
0.201 0.3595 0 0.5 1.11
  O21
O
0.1764 0.4393 0 0.5 0.95
  O30
O
0.3257 0.5936 0.1557 0.5 1.18
  O31
O
0.3793 0.2692 0.1194 0.5 0.95
  H2O1
O2-(H2O)
0.5 0.5 0 1 2.53
  C1
C
0 0 0.1258 0.5 6.63
  C2
C
-0.0333 0.0537 0.208 0.125 7.42
  N1
N
-0.0333 0.0537 0.208 0.125 7.42


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