Database of Zeolite Structures
 
Framework Type ITH
Powder Diffraction Pattern for ITQ-13
Input Parameters
  Wavelength:  or
  2θ range:
  Step size:
  Polarization factor:
  Background:
  Reference peak is
    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 tan2θ)
  Mixing parameter (n): %
  Peak range: FWHM
  Peak width:
    set UVW at: U =   V =   W =
    FWHM =
    FWHM =
  FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: A m m 2   (# 38)   
  Cell parameters: a = 12.525 Å b = 11.391Å c = 22.053 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(HM+2)2 F4| [Si56O112]-ITH
HM+2 = C12H30N2+2 = hexamethonium ion
= trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
SMILES: C[N+](C)(C)CCCCCC[N+](C)(C)C
;Images:  stick or 
  Refinement: X-ray single crystal refinement, RF = 0.08, wRF2 = 0.21
  Reference: Corma, A., Puche, M., Rey, F., Sankar, G. and Teat, S.J.
Angew. Chem. Int. Ed., 42, 1156-1159 (2003)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
-0.5 0.362 0.85983 1 1.17
  Si2
Si
-0.1211 0.3668 0.71695 1 1.74
  Si3
Si
-0.308 0.2481 0.65152 1 1.71
  Si4
Si
-0.5 0.3612 0.72121 1 1.27
  Si5
Si
-0.1215 0.3673 0.85519 1 1.22
  Si6
Si
-0.3063 0.28 0.40547 1 2.06
  Si7
Si
-0.3789 0.3654 0.53118 1 1.97
  Si8
Si
-0.3744 0.5 0.18498 1 1.45
  Si9
Si
-0.374 0.5 0.32722 1 1.93
  O1
O
-0.3177 0.3857 0.3549 1 2.83
  O2
O
-0.3632 0.5 0.553 1 2.13
  O3
O
-0.3114 0.3378 0.4708 1 2.91
  O4
O
-0.3979 0.3132 0.6891 1 3.68
  O5
O
-0.1503 0.5 0.873 1 1.49
  O6
O
0 0.3346 0.8724 1 1.23
  O7
O
-0.3159 0.2876 0.5818 1 3.47
  O8
O
-0.1917 0.2821 0.6731 1 2.87
  O9
O
-0.3204 0.1104 0.6531 1 3.47
  O10
O
-0.1526 0.3364 0.7858 1 1.61
  O11
O
-0.5 0.3252 0.5327 1 3.71
  O12
O
-0.1919 0.2211 0.3964 1 2.27
  O13
O
-0.5 0.5 0.864 1 2.29
  O14
O
0 0.3289 0.6996 1 2.45
  O15
O
-0.6038 0.3132 0.8922 1 3.4
  O16
O
-0.3573 0.5 0.2525 1 2.29
  O17
O
-0.5 0.5 0.7174 1 2.84
  O18
O
-0.5 0.3203 0.7903 1 2.16
  O19
O
-0.1501 0.5 0.6985 1 1.71
  O20
O
-0.5 0.5 0.1715 1 2.84
  O21
O
-0.5 0.5 0.3394 1 2.29
  F1
F
0 0 0.2861 1 1.89
  F2
F
-0.446 0.439 0.472 0.25 5.68
  N1
N
0 0.5 0.4922 1 3.63
  C1
C
0.054 0.517 0.429 0.25 3.79
  H1A
H
0.112 0.4587 0.4239 0.25 4.58
  H1B
H
0.0859 0.5964 0.4266 0.25 4.58
  C2
C
-0.0307 0.501 0.3774 0.5 4.58
  H2A
H
-0.0758 0.4316 0.3854 0.25 5.45
  H2B
H
-0.0774 0.5713 0.3749 0.25 5.45
  C3
C
0.034 0.485 0.3159 0.25 4.18
  H3A
H
0.0714 0.4081 0.316 0.25 4.97
  H3B
H
0.0887 0.5476 0.312 0.25 4.97
  C4
C
-0.045 0.491 0.2621 0.25 3.79
  H4A
H
-0.0951 0.4242 0.2643 0.25 4.5
  H4B
H
-0.0865 0.5647 0.2644 0.25 4.5
  C5
C
0.018 0.487 0.201 0.25 3.39
  H5A
H
0.0811 0.539 0.2034 0.25 4.11
  H5B
H
0.0438 0.4057 0.1936 0.25 4.11
  C6
C
-0.0545 0.526 0.1486 0.25 3.71
  H6A
H
-0.0694 0.6106 0.1522 0.25 4.42
  H6B
H
-0.1233 0.483 0.151 0.25 4.42
  N2
N
0 0.5 0.0864 1 4.74
  C11
C
0.083 0.544 0.5412 0.25 4.97
  H11A
H
0.094 0.6287 0.5364 0.25 7.42
  H11B
H
0.1507 0.5028 0.5357 0.5 7.42
  H11C
H
0.0548 0.528 0.5818 0.25 7.42
  C12
C
-0.014 0.3647 0.503 0.25 2.76
  H12A
H
-0.0648 0.333 0.4733 0.25 4.18
  H12B
H
-0.0416 0.3513 0.544 0.25 4.18
  H12C
H
0.0549 0.3254 0.4984 0.25 4.18
  C13
C
-0.1085 0.561 0.505 0.25 3.55
  H13A
H
-0.1614 0.535 0.4753 0.25 5.29
  H13B
H
-0.0997 0.6462 0.5025 0.25 5.29
  H13C
H
-0.1329 0.5398 0.546 0.25 5.29
  C21
C
-0.08 0.536 0.0352 0.25 5.92
  H21A
H
-0.0487 0.5183 -0.0045 0.25 8.84
  H21B
H
-0.0947 0.6205 0.0379 0.25 8.84
  H21C
H
-0.1468 0.4923 0.04 0.25 8.84
  C22
C
0.023 0.3671 0.0813 0.25 3.32
  H22A
H
0.0753 0.3443 0.1122 0.25 5.05
  H22B
H
0.052 0.3497 0.0409 0.25 5.05
  H22C
H
-0.0431 0.3229 0.0874 0.25 5.05
  C23
C
0.1033 0.572 0.0799 0.25 5.76
  H23A
H
0.153 0.5502 0.1124 0.25 8.61
  H23B
H
0.0867 0.6557 0.0827 0.25 8.61
  H23C
H
0.1361 0.5552 0.0405 0.25 8.61
  O1W
O
-0.3793 0.1351 0.5421 0.5 3.32


Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)