Database of Zeolite Structures
 
Framework Type JSW
Powder Diffraction Pattern for CoAPO-CJ62
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 b c a   (# 61)   
  Cell parameters: a = 15.8674 Å b = 9.7437Å c = 17.1201 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(MPIP)4| [Co8Al16P24O96]-JSW
MPIP = C5H12N2 = N-methylpiperazine
= 1-methylpiperazine
SMILES: CN1CCNCC1   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, R(F) = 0.0615, R(wF2) = 0.1245
  Reference: Shao, L., Li, Y., Yu, J. and Xu, R.
Inorg. Chem., 51, 225-229 (2012)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Co1
Co
0.21294 1.02681 0.08574 0.576 1.64231
  Al1
Al
0.21294 1.02681 0.08574 0.424 1.64231
  Co2
Co
-0.00743 0.86531 0.18872 0.424 1.77653
  Al2
Al
-0.00743 0.86531 0.18872 0.576 1.77653
  Al3
Al
0.26005 1.20576 0.3112 1 1.24752
  P1
P
0.3252 0.95085 0.39992 1 1.4686
  P2
P
0.16119 0.73701 0.14511 1 1.6581
  P3
P
0.09519 1.12478 0.22458 1 1.40543
  O1
O
0.189 1.0687 -0.0148 1 4.94271
  O2
O
0.3199 1.0962 0.1114 1 3.38726
  O3
O
0.2175 0.8429 0.1079 1 3.65571
  O4
O
0.126 1.1118 0.1409 1 2.53452
  O5
O
0.0682 0.7688 0.13 1 2.88193
  O6
O
0.1742 0.7361 0.2331 1 3.69519
  O7
O
-0.0493 0.7604 0.2681 1 2.69243
  O8
O
-0.0858 0.9119 0.1189 1 4.20051
  O9
O
0.037 1.006 0.2456 1 2.44767
  O10
O
0.1687 1.1212 0.2822 1 2.70823
  O11
O
0.3092 1.0993 0.3787 1 3.03195
  O12
O
0.2639 0.8607 0.3552 1 2.9451
  C1
C
0.4373 1.0051 -0.0424 1 5.29012
  C2
C
0.4047 0.874 -0.0048 0.5 4.89533
  C3
C
0.4667 1.134 -0.0768 0.5 6.2376
  N4
N
0.4285 0.8484 0.0611 0.25 4.65846
  C4
C
0.4285 0.8484 0.0611 0.25 4.65846
  N5
N
0.5112 1.2134 -0.0323 0.25 6.86926
  C5
C
0.5112 1.2134 -0.0323 0.25 6.86926
  N6
N
0.4626 0.9775 0.0278 0.25 2.84245
  N61
N
0.4775 1.079 0.0014 0.25 4.65846


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