PUN
Framework Type
PUN
Powder Diffraction Pattern for PUK-9
Set Parameters:
2θ range:
°
-
°
Step size:
°2θ
Background:
Polarization factor:
Wavelength:
As specified
CrA1 (2.28970 Å)
CrA2 (2.29361 Å)
Cr (2.29090 Å)
FeA1 (1.93604 Å)
FeA2 (1.93998 Å)
Fe (1.93730 Å)
CuA1 (1.54056 Å)
CuA2 (1.54439 Å)
Cu (1.54180 Å)
MoA1 (0.70930 Å)
MoA2 (0.71359 Å)
Mo (0.71070 Å)
AgA1 (0.55941 Å)
AgA2 (0.56380 Å)
Ag (0.56080 Å)
or
Å
keV
Peak shape parameters
(The pattern is calculated using a pseudo Voigt function with FWHM = sqrt(U + V tan θ + W tan
2
θ))
:
Peak range:
FWHM
Mixing parameter:
%
Peak width:
set UVW at
calculate UVW such that
U =
FWHM =
at
°2θ
V =
FWHM =
at
°2θ
W =
FWHM =
at
°2θ
Intensity scale:
Reference peak, scaled to
,
is the
highest peak in 2θ range
peak closest to
°2θ
reflection (hkl)
Plot parameters:
Output:
on screen
Postscript
HP-GL
ASCII
Size:
small (410x310)
medium (640x480)
large (880x650)
Intensity axis:
-
List hkl and intensity
plot powder pattern
Crystal data:
Composition:
|
(C
5
H
14
N)
+1
8
|[
Ge
28
Al
8
O
72
]
-
PUN
Refined composition:
|
(C
5
H
14
N)
+1
8
|[
Ge
28
Al
8
O
72
]
-
PUN
Space group:
Pbcn
(# 60)
Setting:
Cell parameters:
a
=
15.578Å
b
=
9.1704Å
c
=
19.993Å
α =
90.00°
β =
90.00°
γ =
90.00°
Refinement:
X-ray single crystal refinement, R(F) = 0.078, R(wF
2
) = 0.13
Reference:
Su, J., Wang, Y., Wang, Z. and Lin, J.
J. Am. Chem. Soc.
,
131
, 6080-6081 (2009)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Ge1
Ge
0.63216
0.79958
0.64727
0.78
1.41
Ge2
Ge
0.49375
0.58373
0.59932
0.78
1.34
Ge3
Ge
0.21865
0.40739
0.41086
0.78
1.63
Ge4
Ge
0.36915
0.61943
0.47471
0.78
1.50
Ge5
Ge
0.5
0.67442
0.75
0.78
1.35
Al1
Al
0.63216
0.79958
0.64727
0.22
1.41
Al2
Al
0.49375
0.58373
0.59932
0.22
1.34
Al3
Al
0.21865
0.40739
0.41086
0.22
1.63
Al4
Al
0.36915
0.61943
0.47471
0.22
1.50
Al5
Al
0.5
0.67442
0.75
0.22
1.35
O1
O
0.5591
0.7352
0.5875
1
2.08
O2
O
0.3962
0.604
0.558
1
2.50
O3
O
0.2804
0.5082
0.4643
1
2.45
O4
O
0.2748
0.3028
0.3541
1
2.76
O5
O
0.5855
0.7846
0.7261
1
2.57
O6
O
0.4695
0.5644
0.6829
1
2.25
O7
O
0.4568
0.5751
0.4258
1
2.57
O8
O
0.6506
0.9833
0.6357
1
2.85
O9
O
0.1552
0.3005
0.4619
1
2.90
N1
N
0.6234
0.8917
0.3784
1
6.32
C1
C
0.6539
0.7749
0.4168
1
12.6
H1A
H
0.6063
0.7219
0.4351
1
19.0
H1B
H
0.689
0.8116
0.4525
1
19.0
H1C
H
0.6875
0.7113
0.3891
1
19.0
C2
C
0.5659
0.8447
0.3274
1
19.0
H2A
H
0.534
0.9265
0.3093
1
22.8
H2B
H
0.5256
0.7734
0.3447
1
22.8
C3
C
0.5763
0.987
0.4207
1
33.2
H3A
H
0.5281
0.9352
0.4393
1
49.9
H3B
H
0.5561
1.0685
0.3953
1
49.9
H3C
H
0.6126
1.0202
0.4563
1
49.9
C4
C
0.695
0.964
0.351
1
24.1
H4A
H
0.6759
1.046
0.3249
1
36.2
H4B
H
0.7264
0.8982
0.3228
1
36.2
H4C
H
0.7316
0.9979
0.3864
1
36.2
C5
C
0.626
0.774
0.2715
1
32.4
H5A
H
0.5914
0.7375
0.2355
1
48.6
H5B
H
0.6583
0.695
0.2907
1
48.6
H5C
H
0.665
0.8464
0.2547
1
48.6
Copyright © 2007 Structure Commission of the International Zeolite Association (
IZA-SC
)
