Database of Zeolite Structures
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DON
Framework Type
DON
Building Scheme
DON
Tiling
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DON
Framework
UTD-1F
XPD
Calculated pattern
UTD-1F
Measured pattern
UTD-1F (VS)
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DON
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DON
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DON
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DON
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DON
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DON
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DON
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DON
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DON
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Powder Pattern
Framework Type
DON
Powder Diffraction Pattern for UTD-1F
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 1 c 1
(# 7)
Cell parameters:
a
=
14.9701 Å
b
=
8.4761Å
c
=
30.0278 Å
α =
90°
β =
102.65°
γ =
90 °
Chemical Formula
|
((Cp*)
2
Co)
2
F
1.5
(OH)
0.5
|
[
Si
64
O
128
]
-
DON
Cp* = C
10
H
16
= pentamethylcyclopentadiene
=
1,2,3,4,5-pentamethylcyclopenta-1,3-diene
SMILES: CC1C(=C(C(=C1C)C)C)C
;
Images:
stick
or
Show Model
Refinement:
X-ray Rietveld refinement, R
F
= 0.041, R
wp
= 0.134
Comment:
unique axis b, cell choice 1
Reference:
Wessels, T., Baerlocher, C., McCusker, L.B. and Creyghton, E.J.
J. Am. Chem. Soc.
,
121
, 6242-6247 (1999)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Si1
Si
0.096
0.18
0.1066
1
0.95
Si2
Si
0.076
0.313
0.1986
1
0.95
Si3
Si
0.124
0.18
0.2943
1
0.95
Si4
Si
0.24
0.305
0.3824
1
0.95
Si5
Si
0.41
0.176
0.4374
1
0.95
Si6
Si
0.608
0.306
0.4689
1
0.95
Si7
Si
0.793
0.183
0.4654
1
0.95
Si8
Si
0.912
0.307
0.3992
1
0.95
Si9
Si
0.929
0.182
0.3045
1
0.95
Si10
Si
0.868
0.309
0.2072
1
0.95
Si11
Si
0.769
0.176
0.1199
1
0.95
Si12
Si
0.585
0.308
0.0659
1
0.95
Si13
Si
0.398
0.19
0.04
1
0.95
Si14
Si
0.206
0.316
0.041
1
0.95
Si15
Si
0.902
0.318
0.0631
1
0.95
Si16
Si
0.108
0.18
0.4432
1
0.95
Si17
Si
0.081
0.816
0.1046
1
0.95
Si18
Si
0.076
0.675
0.1994
1
0.95
Si19
Si
0.127
0.807
0.2936
1
0.95
Si20
Si
0.239
0.678
0.3836
1
0.95
Si21
Si
0.418
0.808
0.4366
1
0.95
Si22
Si
0.604
0.687
0.4663
1
0.95
Si23
Si
0.798
0.81
0.4672
1
0.95
Si24
Si
0.914
0.679
0.4024
1
0.95
Si25
Si
0.931
0.797
0.3052
1
0.95
Si26
Si
0.867
0.67
0.2096
1
0.95
Si27
Si
0.762
0.809
0.1211
1
0.95
Si28
Si
0.587
0.313
0.5659
1
0.95
Si29
Si
0.386
0.181
0.5374
1
0.95
Si30
Si
0.194
0.685
0.04
1
0.95
Si31
Si
0.89
0.318
0.5625
1
0.95
Si32
Si
0.11
0.808
0.4458
1
0.95
O1
O
0.169
0.278
0.0863
1
0.32
O2
O
0.108
0.208
0.1608
1
0.32
O3
O
0.131
0.265
0.2484
1
0.32
O4
O
0.101
0.494
0.1903
1
0.32
O5
O
0.209
0.23
0.3331
1
0.32
O6
O
0.033
0.23
0.3097
1
0.32
O7
O
0.125
0.995
0.287
1
0.32
O8
O
0.348
0.283
0.3979
1
0.32
O9
O
0.191
0.22
0.4183
1
0.32
O10
O
0.215
0.491
0.3798
1
0.32
O11
O
0.513
0.23
0.443
1
0.32
O12
O
0.375
0.202
0.4835
1
0.32
O13
O
0.689
0.237
0.4472
1
0.32
O14
O
0.624
0.264
0.5218
1
0.32
O15
O
0.601
0.496
0.4626
1
0.32
O16
O
0.851
0.21
0.4274
1
0.32
O17
O
0.839
0.279
0.5109
1
0.32
O18
O
0.89
0.251
0.3468
1
0.32
O19
O
0.797
0.997
0.4778
1
0.32
O20
O
0.887
0.494
0.402
1
0.32
O21
O
0.87
0.253
0.2581
1
0.32
O22
O
0.919
0.99
0.3025
1
0.32
O23
O
0.797
0.197
0.1738
1
0.32
O24
O
0.967
0.294
0.195
1
0.32
O25
O
0.831
0.489
0.2009
1
0.32
O26
O
0.664
0.227
0.1035
1
0.32
O27
O
0.833
0.285
0.0962
1
0.32
O28
O
0.489
0.247
0.0739
1
0.32
O29
O
0.598
0.741
0.5166
1
0.32
O30
O
0.59
0.502
0.5718
1
0.32
O31
O
0.314
0.288
0.0503
1
0.32
O32
O
0.382
0.996
0.5496
1
0.32
O33
O
0.186
0.499
0.0267
1
0.32
O34
O
0.112
0.995
0.0982
1
0.32
O35
O
0.853
0.725
0.5119
1
0.32
O36
O
0.994
0.221
0.0794
1
0.32
O37
O
0.929
0.497
0.5648
1
0.32
O38
O
0.019
0.282
0.4218
1
0.32
O39
O
0.14
0.216
0.497
1
0.32
O40
O
0.146
0.707
0.0822
1
0.32
O41
O
0.095
0.78
0.1582
1
0.32
O42
O
0.14
0.73
0.2469
1
0.32
O43
O
0.212
0.756
0.334
1
0.32
O44
O
0.034
0.75
0.3059
1
0.32
O45
O
0.346
0.7
0.4027
1
0.32
O46
O
0.185
0.76
0.4177
1
0.32
O47
O
0.518
0.757
0.4306
1
0.32
O48
O
0.406
0.218
0.988
1
0.32
O49
O
0.401
0.992
0.4223
1
0.32
O50
O
0.695
0.749
0.4535
1
0.32
O51
O
0.848
0.78
0.4262
1
0.32
O52
O
0.903
0.736
0.3507
1
0.32
O53
O
0.864
0.721
0.2612
1
0.32
O54
O
0.799
0.786
0.1748
1
0.32
O55
O
0.969
0.689
0.2014
1
0.32
O56
O
0.655
0.232
0.6092
1
0.32
O57
O
0.817
0.305
0.5948
1
0.32
O58
O
0.78
0.991
0.1064
1
0.32
O59
O
0.484
0.252
0.5629
1
0.32
O60
O
0.303
0.269
0.5536
1
0.32
O61
O
0.975
0.203
0.5788
1
0.32
O62
O
0.153
0.211
0.9993
1
0.32
O63
O
0.083
0.993
0.4353
1
0.32
O64
O
0.019
0.702
0.4307
1
0.32
Co1
Co
0.502
0.258
0.2542
1
1.82
C1
C
0.518
0.06
0.218
1
5.53
C2
C
0.577
0.054
0.262
1
5.53
C3
C
0.523
0.062
0.295
1
5.53
C4
C
0.429
0.071
0.271
1
5.53
C5
C
0.426
0.07
0.224
1
5.53
C6
C
0.558
0.063
0.346
1
11.05
C7
C
0.681
0.03
0.271
1
11.05
C8
C
0.546
0.05
0.172
1
11.05
C9
C
0.34
0.07
0.186
1
11.05
C10
C
0.347
0.068
0.294
1
11.05
C11
C
0.543
0.45
0.222
1
5.53
C12
C
0.584
0.453
0.27
1
5.53
C13
C
0.512
0.457
0.294
1
5.53
C14
C
0.427
0.456
0.262
1
5.53
C15
C
0.446
0.452
0.217
1
5.53
C16
C
0.525
0.473
0.345
1.5
11.05
C17
C
0.686
0.457
0.291
1.5
11.05
C18
C
0.594
0.456
0.184
1.5
11.05
C19
C
0.376
0.462
0.172
1.5
11.05
C20
C
0.333
0.466
0.272
1.5
11.05
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IZA-SC
)