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SAS
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STA-6
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Powder Pattern
Framework Type
SAS
Powder Diffraction Pattern for STA-6
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 4/m n c
(# 128)
Cell parameters:
a
=
14.322 Å
b
=
14.322Å
c
=
10.424 Å
α =
90°
β =
90°
γ =
90 °
Chemical Formula
|
(TMC)
1.5
(H
2
O)
2.5
|
[
Mg
3
Al
13
P
16
O
64
]
-
SAS
TMC = C
14
H
34
N
4
= tetramethylcyclam
=
1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane
SMILES: CN1CCCN(CCN(CCCN(CC1)C)C)C
;
Images:
stick
or
Show Model
Refinement:
X-ray synchrotron single crystal refinement, R
F
= 0.094, wR
2
= 0.313
Reference:
Patinec, V., Wright, P.A., Lightfoot, P., Aitken, R.A. and Cox, P.A.
J. Chem. Soc., Dalton Trans.
,
, 3909-3911 (1999)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Al1
Al
0.2689
0.1091
0
0.85
1.66
Al2
Al
0.3907
0.8907
0.75
0.85
2.45
Mg1
Mg
0.2689
0.1091
0
0.15
1.66
Mg2
Mg
0.3907
0.8907
0.75
0.15
2.45
P1
P
0.6101
0.8899
0.75
1
2.45
P2
P
0.2666
0.8863
0
1
1.89
O1
O
0.2414
0.9886
0
1
3
O2
O
0.3209
0.8603
0.8826
1
3.87
O3
O
0.5093
0.8722
0.7865
1
3.87
O4
O
0.175
0.8339
0
1
3.4
O5
O
0.6683
0.8619
0.8614
1
5.05
N1
N
0.5595
0.6718
0.0547
0.09
23.7
N2
N
0.5368
0.3621
0
0.09
23.7
N3
N
0.4221
0.5146
0.2956
0.09
23.7
N4
N
0.4938
0.5105
0.7902
0.09
23.7
C1
C
0.4937
0.7371
1
0.09
23.7
C2
C
0.6187
0.3376
0.0918
0.09
23.7
C3
C
0.4966
0.4748
0.3812
0.09
23.7
C4
C
0.4092
0.5505
0.7258
0.09
23.7
C5
C
0.4451
0.32
0.0477
0.09
23.7
C6
C
0.4066
0.348
0.1815
0.09
23.7
C7
C
0.3685
0.4473
0.2101
0.09
23.7
C8
C
0.4508
0.605
0.2332
0.09
23.7
C9
C
0.5145
0.5906
0.1159
0.09
23.7
C10
C
0.646
0.6501
0.9782
0.09
23.7
C11
C
0.648
0.5692
0.8802
0.09
23.7
C12
C
0.581
0.5662
0.7643
0.09
23.7
C13
C
0.5025
0.4061
0.7672
0.09
23.7
C14
C
0.5593
0.3481
0.8665
0.09
23.7
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IZA-SC
)