Database of Zeolite Structures
 
Framework Type SAV
Powder Diffraction Pattern for Magnesium STA-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/n   (# 85)   
  Cell parameters: a = 18.7732 Å b = 18.7732Å c = 9.4537 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(HMHACO)1.96 (H2O)7 | [Mg4.8Al19.2P24O96]-SAV
HMHACO = C18H42N6 = hexamethylhexacyclen
= 1,4,7,10,13,16-hexamethyl-1,4,7,10,13,16-hexazacyclooctadecane
SMILES: CN1CCN(CCN(CCN(CCN(CCN(CC1)C)C)C)C)C   Images:  stick or 3D
  Refinement: X-ray synchrotron single crystal refinement, R1 = 0.0539, wR2 = 0.1422
  Comment: second origin choice in IT
  Reference: Wright, P.A., Maple, M.J., Slawin, A.M.Z., Patinec, V., Aitken, R.A., Welsh, S. and Cox, P.A.
J. Chem. Soc., Dalton Trans., , 1243-1248 (2000)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Al1
Al
0.06412 0.66568 0.0809 0.8 2.04
  Al2
Al
0.95577 0.83599 0.8422 0.8 2.13
  Al3
Al
0.9493 0.43481 0.3358 0.8 1.99
  Mg1
Mg
0.06412 0.66568 0.0809 0.2 2.04
  Mg2
Mg
0.95577 0.83599 0.8422 0.2 2.13
  Mg3
Mg
0.9493 0.43481 0.3358 0.2 1.99
  P1
P
0.06413 0.55768 0.3363 1 2.12
  P2
P
0.94979 0.66685 0.8378 1 2.12
  P3
P
0.06624 0.8342 0.0942 1 2.15
  O1
O
0.0574 0.6243 0.2463 1 3.78
  O2
O
0.0754 0.5807 0.4878 1 3.73
  O3
O
0.1273 0.5128 0.2903 1 3.67
  O4
O
0.995 0.5162 0.3239 1 3.8
  O5
O
0.9849 0.6567 0.9811 1 3.6
  O6
O
0.9974 0.6359 0.7225 1 3.6
  O7
O
0.8779 0.6292 0.8402 1 3.9
  O8
O
0.9376 0.7442 0.8068 1 4.1
  O9
O
0.9979 0.8449 0.0127 1 3.88
  O10
O
0.1297 0.863 0.0146 1 3.62
  O11
O
0.0599 0.8703 0.2363 1 4.14
  O12
O
0.0795 0.7556 0.1207 1 3.97


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