Database of Zeolite Structures
 
Framework Type GIS
Powder Diffraction Pattern for Di-n-propylamine MAPO-43
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 =
       Calculate UVW such that FWHM =
    FWHM =
       FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space group: I 1 1 2/b   (# 141)   
  Cell parameters: a = 10.2192 Å b = 10.2198Å c = 10.0126 Å
    α = 90° β = 90° γ = 90.987 °
  Refinement: X-ray single crystal refinement, Rw=0.049
  Comment: unique axis c, cell choice 3
  Reference: Pluth, J.J., Smith, J.V. and Bennett, J.M.
J. Am. Chem. Soc., 111, 1692-1698 (1989)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  AL2
Al
0.14938 0.10057 0.12505 1 1.76
  P1
P
0.34269 0.09267 0.3749 1 1.72
  O1
O
0.1756 0.2667 0.0794 1 3.36
  O2
O
0.4833 0.0742 0.3297 1 3.37
  O3
O
0.2514 0.0604 0.2608 1 4.07
  O4
O
0.3101 0.0016 0.4896 1 4.07
  N1
N
0.001 -0.018 0.434 0.125 1.11
  H1
H
-0.077 -0.007 0.384 0.125 1.11
  H2
H
0.075 -0.001 0.378 0.125 1.11
  C1
C
0.009 -0.391 0.418 0.125 1.11
  H3
H
0.007 -0.451 0.345 0.125 1.11
  H4
H
-0.065 -0.408 0.474 0.125 1.11
  H5
H
0.087 -0.402 0.469 0.125 1.11
  C2
C
0.04 -0.25 0.366 0.125 1.03
  H6
H
0.078 -0.233 0.31 0.125 1.03
  H7
H
-0.074 -0.239 0.366 0.125 1.03
  C3
C
0.006 -0.154 0.484 0.125 3.24
  H8
H
0.084 -0.165 0.534 0.125 3.24
  H9
H
-0.068 -0.17 0.54 0.125 3.24
  C4
C
0.004 0.075 0.547 0.125 11.05
  H10
H
-0.07 0.058 0.603 0.125 11.05
  H11
H
0.082 0.063 0.597 0.125 11.05
  C5
C
-0.001 0.216 0.495 0.125 3.24
  H12
H
0.073 0.233 0.439 0.125 3.24
  H13
H
-0.079 0.227 0.445 0.125 3.24
  C6
C
0.001 0.312 0.613 0.125 10.26
  H14
H
-0.002 0.4 0.581 0.125 10.26
  H15
H
0.079 0.301 0.663 0.125 10.26
  H16
H
-0.073 0.295 0.669 0.125 10.26
  N2
N
0.232 0.754 0.319 0.125 11.05
  H17
H
0.246 0.679 0.373 0.125 11.05
  H18
H
0.247 0.831 0.37 0.125 11.05
  C7
C
-0.141 0.765 0.332 0.125 11.05
  H19
H
-0.2 0.771 0.405 0.125 11.05
  H20
H
-0.16 0.689 0.282 0.125 11.05
  H21
H
-0.15 0.84 0.277 0.125 11.05
  C8
C
0 0.76 0.386 0.125 12.63
  H22
H
0.009 0.685 0.441 0.125 12.63
  H23
H
0.019 0.837 0.436 0.125 12.63
  C9
C
0.097 0.752 0.268 0.125 3.08
  H24
H
0.085 0.824 0.21 0.125 3.08
  H25
H
0.081 0.672 0.22 0.125 3.08
  C10
C
0.325 0.754 0.205 0.125 11.05
  H26
H
0.307 0.679 0.15 0.125 11.05
  H27
H
0.315 0.831 0.154 0.125 11.05
  C11
C
0.466 0.748 0.258 0.125 3.08
  H28
H
0.482 0.819 0.317 0.125 3.08
  H29
H
0.478 0.668 0.304 0.125 3.08
  C12
C
0.563 0.756 0.14 0.125 12.63
  H30
H
0.65 0.753 0.173 0.125 12.63
  H31
H
0.551 0.836 0.094 0.125 12.63
  H32
H
0.547 0.685 0.081 0.125 12.63