Database of Zeolite Structures
 
Framework Type DOH
Powder Diffraction Pattern for N_2, Piperidine Dodecasil 1H
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 6/m m m   (# 191)   
  Cell parameters: a = 13.783 Å b = 13.783Å c = 11.19 Å
    α = 90° β = 90° γ = 120 °
  Chemical Formula |Pip, (N2)5 | [Si34O68]-DOH
Pip = C5H11N = piperidine = piperidine
SMILES: C1CCNCC1
;Images:  stick or 
  Refinement: X-ray single crystal refinement, Rw=0.077
  Reference: Gerke, H. and Gies, H.
Z. Kristallogr., 166, 11-22 (1984)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  SI1
Si
0.4186 0.2093 0.2252 1 2.12
  SI2
Si
0.3868 0 0.3627 1 2.36
  SI3
Si
0.2628 0.1314 0 1 1.63
  SI4
Si
0.3333 0.6667 0.1384 1 1.95
  O1
O
0.1052 0.3933 0.3031 1 6.49
  O2
O
0.5429 0.2715 0.8164 1 5.56
  O3
O
0.3405 0.1702 0.1139 1 4.38
  O4
O
0.3601 0 0.5 1 4.49
  O5
O
0.1865 0 0 1 4
  O6
O
0.5 0 0.3451 1 7.25
  O7
O
0.3333 0.6667 0 1 10.14
  C1
C
0.333 0.667 0.356 0.1 10.26
  C2
C
0.381 0.762 0.402 0.1 10.26
  C3
C
0.309 0.618 0.436 0.1 10.26
  C4
C
0.23 0.76 0.5 0.1 10.26
  C5
C
0 0.5 0.036 0.1 10.26
  C6
C
0.092 0.636 0 0.1 10.26
  C7
C
0.122 0.531 0 0.1 10.26
  C8
C
0 0.431 0 0.1 10.26
  C9
C
0.14 0.57 0.122 0.1 10.26
  C10
C
0 0 0.296 0.1 10.26
  C11
C
0.038 0.01 0.38 0.1 10.26
  C12
C
0.04 0.08 0.458 0.1 10.26
  C13
C
0.041 0.082 0.316 0.1 10.26
  C14
C
0.085 0 0.398 0.1 10.26
  C15
C
0 0 0.049 0.1 10.26
  C16
C
0.199 0.398 0.462 0.1 10.26


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