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EWS
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EWS
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EMM-26, as made
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EMM-26, as made
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EWS
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EWS
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EWS
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EWS
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EWS
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EWS
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Powder Pattern
Framework Type
EWS
Powder Diffraction Pattern for EMM-26, as made
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:
C m c a
(# 64)
Cell parameters:
a
=
19.3918 Å
b
=
15.7008Å
c
=
17.7673 Å
α =
90°
β =
90°
γ =
90 °
Chemical Formula
|
(MPH+2)
4
H
2
O
|
[
Si
88
B
8
O
192
]
-
EWS
MPH+2 = C
16
H
34
N
2
+2
=
1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
SMILES: C[N+]1(CCCC1)CCCCCC[N+]2(CCCC2)C
;
Images:
stick
or
Show Model
Refinement:
X-ray synchrotron Rietveld refinement, R
wp
=0.066,R
p
=0.051
Reference:
Guo, P., Strohmaier, K., Vroman, H., Afeworki, M., Ravikovitch, P.I., Paur, C.S., Sun, J., Burton, A. and Zou, X.
Inorg. Chem. Front.
,
3
, 1444-1448 (2016)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Si1
Si
0.4179
0.1573
0.42904
1
0.9
Si2
Si
0.3485
0
0.5
1
0.9
Si3
Si
0.23391
0.0729
0.60449
1
0.9
B4
B
0.25
0.3256
0.25
0.1452
0.9
Si5
Si
0.17691
0.20447
0.49942
1
0.9
Si6
Si
0.1969
0.1116
0.35293
0.9232
0.9
B6
B
0.1969
0.1116
0.35293
0.0768
0.9
Si7
Si
0.3347
0.1763
0.2923
0.6492
0.9
B7
B
0.3347
0.1763
0.2923
0.3508
0.9
O1
O
0.3997
0.1724
0.3416
1
1.35
O2
O
0.3013
0.0592
0.5532
1
1.35
O3
O
0.3965
0.0635
0.4521
1
1.35
O4
O
0.382
0.2277
0.4816
1
1.35
O5
O
0.1619
0.165
0.4177
1
1.35
O6
O
0.3172
0.2681
0.2652
1
1.35
O7
O
0.1537
0.1196
0.2771
1
1.35
O8
O
0.2638
0.1149
0.6797
1
1.35
O9
O
0.1974
-0.0134
0.6234
1
1.35
O10
O
0.27428
0.1432
0.3449
1
1.35
O11
O
0.5
0.1646
0.4399
1
1.35
O12
O
0.25
0.25
0.5
1
1.35
O13
O
0.1789
0.1328
0.5631
1
1.35
N1
N
0.4915
0.9072
1.2408
0.2687
8
N2
N
0.4936
1.0561
0.7549
0.2687
8
H1
H
0.5959
0.8879
1.278
0.2687
12
H2
H
0.5472
0.9585
1.336
0.2687
12
H3
H
0.5704
0.7846
1.3636
0.2687
12
H4
H
0.5
0.8451
1.4032
0.2687
12
H5
H
0.4906
0.7056
1.2956
0.2687
12
H6
H
0.422
0.7717
1.3318
0.2687
12
H7
H
0.5019
0.786
1.1874
0.2687
12
H8
H
0.4148
0.8164
1.2061
0.2687
12
H9
H
0.413
0.9367
1.3224
0.2687
12
H10
H
0.3904
0.9612
1.2275
0.2687
12
H11
H
0.4516
1.027
1.2775
0.2687
12
H12
H
0.5691
0.9055
1.1556
0.2687
12
H13
H
0.5428
1.0097
1.1846
0.2687
12
H14
H
0.4346
0.9964
1.1133
0.2687
12
H15
H
0.4526
0.8866
1.0907
0.2687
12
H16
H
0.5584
0.933
1.0208
0.2687
12
H17
H
0.5397
1.0424
1.0438
0.2687
12
H18
H
0.4275
1.0312
0.9752
0.2687
12
H19
H
0.4459
0.9217
0.9524
0.2687
12
H20
H
0.5338
1.0766
0.905
0.2687
12
H21
H
0.5506
0.9665
0.8821
0.2687
12
H22
H
0.4412
0.9552
0.8122
0.2687
12
H23
H
0.417
1.0602
0.841
0.2687
12
H24
H
0.3894
1.0787
0.719
0.2687
12
H25
H
0.4356
1.006
0.6608
0.2687
12
H26
H
0.4161
1.1802
0.6321
0.2687
12
H27
H
0.4853
1.1174
0.5925
0.2687
12
H28
H
0.5648
1.1897
0.6628
0.2687
12
H29
H
0.4974
1.2574
0.6996
0.2687
12
H30
H
0.4863
1.1777
0.8081
0.2687
12
H31
H
0.5725
1.1447
0.7883
0.2687
12
H32
H
0.5705
1.0237
0.6723
0.2687
12
H33
H
0.5309
0.9348
0.7184
0.2687
12
H34
H
0.5939
0.9995
0.7669
0.2687
12
C1
C
0.468
0.8189
1.2286
0.2687
8
C2
C
0.4731
0.7723
1.3035
0.2687
8
C3
C
0.5242
0.8233
1.35
0.2687
8
C4
C
0.5436
0.8996
1.3014
0.2687
8
C5
C
0.4338
0.9607
1.268
0.2687
8
C6
C
0.5238
0.9444
1.1719
0.2687
8
C8
C
0.5163
0.9789
1.0326
0.2687
8
C9
C
0.4695
0.985
0.9634
0.2687
8
C10
C
0.5097
1.0139
0.8933
0.2687
8
C11
C
0.4615
1.02
0.8243
0.2687
8
C12
C
0.4411
1.065
0.695
0.2687
8
C13
C
0.4616
1.1404
0.6457
0.2687
8
C14
C
0.514
1.1903
0.6915
0.2687
8
C15
C
0.519
1.1437
0.7666
0.2687
8
C16
C
0.55
1.0007
0.7271
0.2687
8
C7
C
0.4761
0.9497
1.1025
0.2687
8
Ow1
O
0.51
0.187
0.042
0.066
10
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Copyright © 2017 Structure Commission of the International Zeolite Association (
IZA-SC
)