Database of Zeolite Structures
 
Framework Type SFW
Powder Diffraction Pattern for SSZ-52
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 = 13.6373 Å b = 13.6373Å c = 44.7311 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(DEDMAB+)6 Na6 (H2O)18| [Al12Si96O216]-SFW
DEDMAB+ = C14H28N+= (1S,5S,6S,7R)-2,2-diethyl-6,7-dimethyl-2-azoniabicyclo[3.2.2]nonane
SMILES: CC[N+]1(CCC2CCC1C(C2C)C)CC
;Images:  stick or 
  Refinement: X-ray synchrotron Rietveld refinement, Rw=0.217 RF=0.059, Rexp=0.117
  Reference: Xie, D., McCusker, L.B., Baerlocher, Ch., Zones, S.I., Wan, W. ad Zou, X.
J. Am. Chem. Soc., 135, 10519-10524 (2013)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.9985 0.2282 0.2568 1 0.63
  Si2
Si
0.997 0.2261 0.187 1 0.63
  Si3
Si
0.0006 0.2282 0.0347 1 0.63
  O1
O
0.9894 0.2525 0.2217 1 0.395
  O2
O
0.1228 0.2456 0.2654 1 0.395
  O3
O
0.9036 0.0964 0.2656 1 0.395
  O4
O
0.9792 0.3151 0.2769 1 0.395
  O5
O
0.9031 0.0969 0.1778 1 0.395
  O6
O
0.9834 0.3168 0.1667 1 0.395
  O7
O
0.1221 0.2442 0.1775 1 0.395
  O8
O
0 0.259 0 1 0.395
  O9
O
0.1201 0.2401 0.0449 1 0.395
  O10
O
0.9025 0.0975 0.042 1 0.395
  C1
C
0.7556 0.3778 0.7754 0.333 2.37
  C2
C
0.6291 0.3468 0.7806 0.167 2.37
  C3
C
0.6156 0.4511 0.7863 0.167 2.37
  C4
C
0.8282 0.4403 0.8033 0.167 2.37
  C5
C
0.7515 0.2645 0.7722 0.167 2.37
  C6
C
0.6928 0.2036 0.7425 0.167 2.37
  C7
C
0.6091 0.2393 0.7293 0.167 2.37
  C8
C
0.5507 0.2754 0.7541 0.333 2.37
  N9
N
0.6667 0.3333 0.7067 1 2.37
  C10
C
0.5786 0.3345 0.6861 0.167 2.37
  C11
C
0.4974 0.2173 0.6725 0.167 2.37
  C12
C
0.7549 0.3231 0.6887 0.167 2.37
  C13
C
0.699 0.2331 0.6638 0.167 2.37
  C14
C
0.8115 0.4518 0.7469 0.167 2.37
  C15
C
0.7211 0.4422 0.724 0.167 2.37
  H21
H
0.603 0.302 0.7982 0.167 2.37
  H31
H
0.597 0.452 0.8067 0.167 2.37
  H32
H
0.685 0.519 0.7818 0.167 2.37
  H33
H
0.555 0.445 0.7741 0.333 2.37
  H41
H
0.794 0.397 0.8208 0.333 2.37
  H42
H
0.903 0.452 0.8009 0.167 2.37
  H43
H
0.833 0.512 0.8051 0.167 2.37
  H51
H
0.827 0.277 0.7724 0.167 2.37
  H52
H
0.711 0.217 0.7886 0.167 2.37
  H61
H
0.75 0.219 0.728 0.167 2.37
  H62
H
0.651 0.124 0.7462 0.167 2.37
  H71
H
0.551 0.175 0.7191 0.167 2.37
  H81
H
0.522 0.318 0.7448 0.167 2.37
  H82
H
0.489 0.208 0.7621 0.167 2.37
  H101
H
0.535 0.359 0.697 0.167 2.37
  H102
H
0.615 0.385 0.6701 0.333 2.37
  H111
H
0.446 0.169 0.6871 0.167 2.37
  H112
H
0.457 0.229 0.6569 0.333 2.37
  H113
H
0.539 0.185 0.6646 0.167 2.37
  H121
H
0.805 0.394 0.6797 0.167 2.37
  H122
H
0.797 0.302 0.7015 0.167 2.37
  H131
H
0.735 0.265 0.6452 0.167 2.37
  H132
H
0.709 0.171 0.6684 0.167 2.37
  H133
H
0.621 0.209 0.6626 0.167 2.37
  H141
H
0.856 0.529 0.7529 0.167 2.37
  H142
H
0.86 0.43 0.7376 0.167 2.37
  H151
H
0.663 0.445 0.735 0.167 2.37
  H152
H
0.752 0.504 0.7105 0.167 2.37
  Na1
Na
0 0 0.0777 0.75 2.37
  Na2
Na
0 0 0.1488 0.25 2.37
  Ow1
O
0.0778 0.1556 0.1174 1 2.37


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