Database of Zeolite Structures
 
Framework Type MSO
Powder Diffraction Pattern for MCM-61
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: R -3 m   (# 166)   
  Cell parameters: a = 17.227 Å b = 17.227Å c = 19.3064 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |K6.3 (18-crown-6)3|1/3 [Al6.3Si83.7O180]1/3-MSO
18-crown-6 = C12H24O6 = 18-crown-6 ether
= 1,4,7,10,13,16-hexaoxacyclooctadecane
SMILES: C1COCCOCCOCCOCCOCCO1
;Images:  stick or 
  Refinement: X-ray Rietveld refinement, Rp = 0.0533, Rwp = 0.0704
  Comment: hexagonal setting
  Reference: Shantz, D.F., Burton, A. and Lobo, R.F.
Microporous Mesoporous Mat., 31, 61-73 (1999)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
-0.0002 0.1797 0.2725 1 0.58
  Si2
Si
0.0002 0.1795 0.1129 1 0.58
  Si3
Si
0 0.3073 0 1 0.58
  O1
O
0.093 0.1861 0.295 1 1.43
  O2
O
0.9232 0.0768 0.2889 1 1.43
  O3
O
0.9845 0.2469 0.32 1 1.43
  O4
O
-0.0012 0.2058 0.1927 1 1.43
  O5
O
0.0755 0.151 0.1005 1 1.43
  O6
O
0.0205 0.2648 0.0667 1 1.43
  O7
O
0.9044 0.0955 0.09 1 1.43
  K1
K
-0.6667 -0.3333 0.2355 0.5 6.59
  K2
K
0 0 0.0057 0.344 6.9
  K3
K
-0.6667 -0.3333 0.2829 0.167 1.7
  C1
C
0.5504 -0.2694 0.1662 1 10
  O8
O
-0.5198 -0.3338 0.1231 0.5 9.86
  H1
H
-0.5346 -0.0692 0.1486 4 12


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