Database of Zeolite Structures
 
Framework Type -ITV
Powder Diffraction Pattern for ITQ-37
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: P 41 3 2   (# 213)   
  Cell parameters: a = 26.5126 Å b = 26.5126Å c = 26.5126 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |TEDATD+2 (H2O)10.5| [Ge80Si112O368OH32]--ITV
TEDATD+2 = C22H40N2+2
= 4,4,10,10-Tetraethyl-1,14-dimethyl-4,10-diazoniatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene
SMILES: CC[N+]1(CC2C(C1)C3(C=C(C2C4C3C[N+](C4)(CC)CC)C)C)CC   Images:  stick or 3D
  Refinement:
  Reference: Sun, J., Bonneau, C., Cantin, A., Corma, A., Díaz-Cabañas, M.J., Moliner, M., Zhang, D., Li, M. and Zou, X.
Nature, 458, 1154-1157 (2009)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si2
Si
0.0467 0.1615 0.0481 0.669 1.067
  Ge2
Ge
0.0467 0.1615 0.0481 0.331 1.067
  Si3
Si
0.1651 0.1643 0.0473 0.669 1.067
  Ge3
Ge
0.1651 0.1643 0.0473 0.311 1.067
  Si4
Si
0.1663 0.1663 0.1663 0.772 1.067
  Ge4
Ge
0.1663 0.1663 0.1663 0.228 1.067
  Si5
Si
0.238 0.238 0.238 0.808 1.067
  Ge5
Ge
0.238 0.238 0.238 0.192 1.067
  Si6
Si
0.248 0.2423 0.0076 0.735 1.067
  Ge6
Ge
0.248 0.2423 0.0076 0.265 1.067
  Si7
Si
0.1992 0.3348 0.0614 0.769 1.067
  Ge7
Ge
0.1992 0.3348 0.0614 0.231 1.067
  Si8
Si
0.0785 0.3302 0.0655 0.736 1.067
  Ge8
Ge
0.0785 0.3302 0.0655 0.264 1.067
  Si9
Si
0.0789 0.4501 0.0705 0.503 1.067
  Ge9
Ge
0.0789 0.4501 0.0705 0.497 1.067
  Si1
Si
0.0453 0.0453 0.0453 0.021 1.067
  Ge1
Ge
0.0453 0.0453 0.0453 0.979 1.067
  Si10
Si
0.2005 0.4519 0.0622 0.032 1.067
  Ge10
Ge
0.2005 0.4519 0.0622 0.968 1.067
  O1
O
0.0073 0.0073 0.0073 1 2.72
  O2
O
0.0201 0.1053 0.0427 1 2.72
  O3
O
0.0364 0.1833 0.1054 1 2.72
  O4
O
0.1056 0.1665 0.0302 1 2.72
  O5
O
0.0148 0.1979 0.0079 1 2.72
  O6
O
0.1751 0.1808 0.1065 1 2.72
  O7
O
0.2022 0.2022 0.2022 1 2.72
  O8
O
0.1997 0.2025 0.0117 1 2.72
  O9
O
0.2311 0.2999 0.0205 1 2.72
  O10
O
0.2186 0.322 0.1191 1 2.72
  O11
O
0.2187 0.3915 0.0471 1 2.72
  O12
O
0.139 0.3248 0.0526 1 2.72
  O13
O
0.0434 0.2949 0.0279 1 2.72
  O14
O
0.0658 0.3157 0.125 1 2.72
  O15
O
0.0618 0.3903 0.06 1 2.72
  O16
O
0.0455 0.4898 0.0336 1 2.72
  O17
O
0.137 0.4594 0.0502 1 2.72
  O18
O
0.2151 0.4651 0.125 1 2.72
  O19
O
0.2329 0.4952 0.0234 1 2.72
  O31
O
0.432 0.676 0.012 1.3 7.67
  O32
O
0.8175 0.1919 0.6133 1.3 7.67
  O33
O
0.3569 0.7811 0.379 1.3 7.67
  O34
O
0.615 0.8537 0.4634 1.3 7.67
  F1
F
0.1058 0.1058 0.1058 1 7.67
  F2
F
0.1395 0.3895 0.125 1 7.67
  C1
C
0.6838 0.0575 0.1764 1.3 7.67
  C2
C
0.622 0.3984 0.1658 1.3 7.67
  C3
C
0.5537 0.2994 0.3811 1.3 7.67
  C4
C
0.0981 0.3486 0.349 1.3 7.67
  C5
C
0.6047 0.3281 0.2618 1.3 7.67
  C6
C
0.0611 0.182 0.9029 1.3 7.67
  C7
C
0.8554 0.095 0.4308 1.3 7.67
  C8
C
0.868 0.1983 0.5136 1.3 7.67
  C9
C
0.0964 0.4892 0.4008 1.3 7.67
  C10
C
0.5649 0.1381 0.3951 1.3 7.67
  C11
C
0.8017 0.1099 0.295 1.3 7.67
  C12
C
0.0785 0.0509 0.9212 1.3 7.67


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