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JSW
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JSW
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CoAPO-CJ62
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JSW
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JSW
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JSW
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JSW
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Powder Pattern
Framework Type
JSW
Powder Diffraction Pattern for CoAPO-CJ62
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 a
(# 61)
Cell parameters:
a
=
15.8674 Å
b
=
9.7437Å
c
=
17.1201 Å
α =
90°
β =
90°
γ =
90 °
Chemical Formula
|
(MPIP)
4
|
[
Co
8
Al
16
P
24
O
96
]
-
JSW
MPIP = C
5
H
12
N
2
= N-methylpiperazine
=
1-methylpiperazine
SMILES: CN1CCNCC1
;
Images:
stick
or
Show Model
Refinement:
X-ray single crystal refinement, R(F) = 0.0615, R(wF
2
) = 0.1245
Reference:
Shao, L., Li, Y., Yu, J. and Xu, R.
Inorg. Chem.
,
51
, 225-229 (2012)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Co1
Co
0.21294
1.02681
0.08574
0.576
1.64231
Al1
Al
0.21294
1.02681
0.08574
0.424
1.64231
Co2
Co
-0.00743
0.86531
0.18872
0.424
1.77653
Al2
Al
-0.00743
0.86531
0.18872
0.576
1.77653
Al3
Al
0.26005
1.20576
0.3112
1
1.24752
P1
P
0.3252
0.95085
0.39992
1
1.4686
P2
P
0.16119
0.73701
0.14511
1
1.6581
P3
P
0.09519
1.12478
0.22458
1
1.40543
O1
O
0.189
1.0687
-0.0148
1
4.94271
O2
O
0.3199
1.0962
0.1114
1
3.38726
O3
O
0.2175
0.8429
0.1079
1
3.65571
O4
O
0.126
1.1118
0.1409
1
2.53452
O5
O
0.0682
0.7688
0.13
1
2.88193
O6
O
0.1742
0.7361
0.2331
1
3.69519
O7
O
-0.0493
0.7604
0.2681
1
2.69243
O8
O
-0.0858
0.9119
0.1189
1
4.20051
O9
O
0.037
1.006
0.2456
1
2.44767
O10
O
0.1687
1.1212
0.2822
1
2.70823
O11
O
0.3092
1.0993
0.3787
1
3.03195
O12
O
0.2639
0.8607
0.3552
1
2.9451
C1
C
0.4373
1.0051
-0.0424
1
5.29012
C2
C
0.4047
0.874
-0.0048
0.5
4.89533
C3
C
0.4667
1.134
-0.0768
0.5
6.2376
N4
N
0.4285
0.8484
0.0611
0.25
4.65846
C4
C
0.4285
0.8484
0.0611
0.25
4.65846
N5
N
0.5112
1.2134
-0.0323
0.25
6.86926
C5
C
0.5112
1.2134
-0.0323
0.25
6.86926
N6
N
0.4626
0.9775
0.0278
0.25
2.84245
N61
N
0.4775
1.079
0.0014
0.25
4.65846
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IZA-SC
)