Database of Zeolite Structures
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JRY
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JRY
Tiling
CIF
JRY
Framework
CoAPO-CJ40
XPD
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JRY
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JRY
Tiling
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JRY
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JRY
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JRY
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JRY
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JRY
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JRY
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JRY
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Powder Pattern
Framework Type
JRY
Powder Diffraction Pattern for CoAPO-CJ40
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 2
1
2
1
2
(# 18)
Cell parameters:
a
=
8.2319 Å
b
=
9.165Å
c
=
17.58 Å
α =
90°
β =
90°
γ =
90 °
Chemical Formula
|
DEA
|
[
Co
2
Al
10
P
12
O
48
]
-
JRY
DEA = C
4
H
11
N = diethylamine =
N-ethylethanamine
SMILES: CCNCC
Images:
stick
or
3D
Refinement:
X-ray single crystal refinement, R(F) = 0.115, R(wF
2
) = 0.203
Reference:
Song, X.W., Li, Y., Gan, L., Wang, Z.P., Yu, J.H. and Xu, R.R
Angew. Chem. Int. Ed.
,
48
, 314-317 (2009)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Co1
Co
0.6387
-0.8688
0.0661
1
2.92
Al1
Al
0.6387
-0.8688
0.0661
1
2.92
Al2
Al
0.0603
-0.0878
0.0316
1
1.82
Al3
Al
0.9426
-0.0853
0.333
1
0.87
P1
P
0.6335
-0.1311
0.4288
1
2.13
P2
P
0.4293
-0.0905
-0.0268
1
2.05
P3
P
0.9359
-0.9154
0.1727
1
1.89
O1
O
0.5357
-0.0331
0.036
1
3.87
O2
O
0.4857
-0.242
-0.0495
1
4.18
O3
O
0.2554
-0.0979
0.0011
1
3.79
O4
O
0.0486
-0.9877
0.1146
1
3
O5
O
0.9925
-0.7587
0.1826
1
4.58
O6
O
0.7616
-0.9211
0.1459
1
3.95
O7
O
0.9519
-0.9892
0.2483
1
3.95
O8
O
0.0662
-0.0051
0.4024
1
3.55
O9
O
0.7348
-0.087
0.3598
1
2.84
O10
O
0.5555
-0.9943
0.4614
1
3.87
O11
O
0.7385
-0.205
0.4888
1
3
O12
O
0.5018
-0.2332
0.4001
1
4.18
N1
N
0.506
0.507
0.253
1
16.58
C1
C
0.531
0.738
0.201
1
10.19
C2
C
0.635
0.604
0.22
1
6.16
C3
C
0.64
0.413
0.2783
1
5.84
C4
C
0.545
0.278
0.302
1
11.84
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IZA-SC
)