Database of Zeolite Structures
 
Framework Type BOF
Powder Diffraction Pattern for UCSB-15GaGe
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 n m a   (# 62)   
  Cell parameters: a = 7.7308 Å b = 13.375Å c = 14.6126 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(Pipa)4| [Ga4Ge20O48]-BOF
Pipa = C4H10N2 = piperazine = piperazine
SMILES: C1CNCCN1   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, R(F) = 0.0468, R(wF2) = 0.0757
  Reference: Bu, X., Feng, P., Gier, T.E., Zhao, D. and Stucky, G.D.
J. Am. Chem. Soc., 120, 13389-13397 (1998)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ge1
Ge
0.0619 0.6295 0.6768 1 1.03
  Ge2
Ge
0.6694 0.5624 0.6214 1 1.1
  Ge3
Ge
0.3276 0.6264 0.5109 0.5 0.95
  Ga1
Ga
0.3276 0.6264 0.5109 0.5 0.95
  O1
O
0.5511 0.6219 0.5346 1 1.66
  O2
O
0.0571 0.5551 0.7753 1 1.89
  O3
O
-0.142 0.6335 0.6272 1 2.21
  O4
O
0.205 0.5744 0.6008 1 1.97
  O5
O
0.2849 0.5621 0.4078 1 1.82
  O6
O
0.1303 0.75 0.7056 1 1.66
  O7
O
0.2599 0.75 0.4856 1 1.66
  C1
C
0.3745 0.6574 0.1171 1 2.84
  C2
C
0.2268 0.6588 0.1867 1 2.84
  N1
N
0.4809 0.75 0.1363 0.5 2.29
  N2
N
0.1179 0.75 0.1764 0.5 3.08
  N3
N
0.3444 0.75 0.0515 0.5 2.37
  N4
N
0.2542 0.75 0.244 0.5 5.21


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