Database of Zeolite Structures
 
Framework Type SBS
Powder Diffraction Pattern for UCSB-6GaCo
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 -3 1 c   (# 163)   
  Cell parameters: a = 17.8356 Å b = 17.8356Å c = 27.1816 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |(DAN)12 | [Ga24Co24P48O192]-SBS
DAN = C9H22N2 = 1,9-diaminononane
= nonane-1,9-diamine
SMILES: C(CCCCN)CCCCN   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, RF = 0.070, Rw = 0.201
  Reference: Bu, X., Feng, P. and Stucky, G.D.
Science, 278, 2080-2085 (1997)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ga1
Ga
-0.1059 0.2593 0.5978 1 3.1
  Ga2
Ga
-0.3132 -0.0696 0.5392 1 2.8
  Co3
Co
-0.3324 0.1607 0.6925 1 1.8
  Co4
Co
0.1597 0.4754 0.4858 1 2.3
  P1
P
0.0636 0.3015 0.549 1 2
  P2
P
-0.2758 0.0833 0.6104 1 2.4
  P3
P
0.3445 0.4963 0.489 1 2.4
  P4
P
-0.1572 0.3339 0.6866 1 2.2
  O1
O
-0.1815 0.1465 0.6031 1 8.5
  O2
O
-0.0993 0.3059 0.6604 1 3.7
  O3
O
-0.3021 0.0832 0.6645 1 5.4
  O4
O
-0.444 0.1312 0.6708 1 3.9
  O5
O
0.1005 0.3966 0.5389 1 3.5
  O6
O
0.0043 0.2744 0.594 1 2.9
  O7
O
-0.2905 -0.0069 0.5983 1 3.8
  O8
O
0.284 0.5324 0.4864 1 4.2
  O9
O
0.3446 0.4533 0.44 1 3.4
  O10
O
-0.2789 -0.1458 0.5616 1 3.9
  O11
O
-0.3289 0.1432 0.7592 1 4.6
  O12
O
0.1071 0.4363 0.4219 1 4
  O13
O
-0.2515 0.276 0.6719 1 4
  O14
O
0.1302 0.5642 0.5001 1 3.5
  O15
O
0.3173 0.4293 0.5305 1 4.3
  O16
O
-0.2357 0.0127 0.4954 1 4
  N1
N
-0.3333 0.3333 0.5967 1 4.3
  N2
N
0.0266 0.5103 0.5912 1 4.4
  C3
C
0.0863 0.5395 0.6361 1 10.9
  C4
C
0.3333 0.6667 0.577 1 17.5
  O17
O
-0.1496 0.1913 0.5275 1 10.3


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