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PUN
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PUK-9
XPD
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PUN
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Powder Pattern
Framework Type
PUN
Powder Diffraction Pattern for PUK-9
Input Parameters
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
2θ range:
° -
°
Step size:
°2θ
Polarization factor:
Background:
Reference peak is
highest peak in 2θ range
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 tan
2
θ)
Mixing parameter (
n
):
%
Peak range:
FWHM
Peak width:
set UVW at:
U =
V =
W =
Calculate UVW such that
FWHM =
at
°2θ
FWHM =
at
°2θ
FWHM =
at
°2θ
Select Output
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
Space Group:
P b c n
(# 60)
Cell parameters:
a
=
15.578 Å
b
=
9.1704Å
c
=
19.993 Å
α =
90°
β =
90°
γ =
90 °
Chemical Formula
|
(ETMA+)
8
|
[
Ge
28
Al
8
O
72
]
-
PUN
ETMA+ = C
5
H
14
N
+
= ethyltrimethylammonium ion
=
ethyl(trimethyl)azanium
SMILES: CC[N+](C)(C)C
Images:
stick
or
3D
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
1.5
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
1.5
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
2.5
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
2.9
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
H1B
H
0.689
0.8116
0.4525
1
19
H1C
H
0.6875
0.7113
0.3891
1
19
C2
C
0.5659
0.8447
0.3274
1
19
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
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IZA-SC
)