Database of Zeolite Structures
 
Framework Type -CLO
Powder Diffraction Pattern for Cloverite
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: F m -3 c   (# 226)   
  Cell parameters: a = 51.712 Å b = 51.712Å c = 51.712 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |(Quin)248 |8 [Ga96P96O372(OH)24]8--CLO
Quin = C7H13N = quinuclidine = 1-azabicyclo[2.2.2]octane
SMILES: C1CN2CCC1CC2   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, Rw=0.076
  Reference: Estermann, M., McCusker, L.B., Baerlocher, Ch., Merrouche, A. and Kessler, H.
Nature, 352, 320-323 (1991)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ga1
Ga
0.1341 0.3275 0.278 1 1.098
  Ga2
Ga
0.037 0.3507 0.3134 1 1.382
  Ga3
Ga
0.0958 0.3654 0.2236 1 1.105
  Ga4
Ga
0 0.3242 0.214 1 1.184
  Ga5
Ga
0 0.3415 0.3801 1 2.487
  P1
P
0.0888 0.3656 0.2818 1 1.358
  P2
P
0 0.3226 0.2769 1 0.742
  P3
P
0 0.3876 0.3414 1 1.153
  P4
P
0.1336 0.321 0.218 1 0.616
  P5
P
0.0446 0.3097 0.3556 1 0.955
  O1
O
0.08 0.3669 0.2542 1 2.771
  O2
O
0.1059 0.3885 0.2891 1 1.413
  O3
O
0.1036 0.3404 0.2866 1 2.448
  O4
O
0.0657 0.3679 0.2999 1 1.587
  O5
O
0.136 0.3124 0.2458 1 3.995
  O6
O
0.1339 0.297 0.2951 1 1.437
  O7
O
0.1631 0.3439 0.2914 1 4.572
  O8
O
0.0237 0.3376 0.283 1 3.427
  O9
O
0 0.3158 0.2475 1 1.2
  O10
O
0 0.2979 0.2916 1 2.045
  O11
O
0.0521 0.3286 0.336 1 4.24
  O12
O
0.0242 0.3795 0.3277 1 3.948
  O13
O
0 0.3738 0.367 1 3.119
  O14
O
0.1091 0.3344 0.2142 1 3.206
  O15
O
0.0675 0.3692 0.201 1 2.258
  O16
O
-0.0289 0.3436 0.2115 1 2.795
  O17
O
0.0283 0.3231 0.3764 1 3.119
  O18
O
0 0.4161 0.3461 1 1.169
  O19
O
0 0.3461 0.415 1 5.993
  F1
F
0.1335 0.3664 0.25 1 1.729
  F2
F
0 0.3325 0.3297 1 2.037


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