Database of Zeolite Structures
 
Framework Type CGS
Powder Diffraction Pattern for Cobalt Gallium Phosphate-6
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 1 21/c 1   (# 14)   
  Cell parameters: a = 14.365 Å b = 16.305Å c = 8.734 Å
    α = 90° β = 90.243° γ = 90 °
  Chemical Formula |(Quin)4 | [Co4Ga12P16O64]-CGS
Quin = C7H13N = quinuclidine = 1-azabicyclo[2.2.2]octane
SMILES: C1CN2CCC1CC2   Images:  stick or 3D
  Refinement: X-ray single crystal refinement. R = 0.0310, Rw = 0.0365
  Reference: Cowley, A.R. and Chippindale, A.M.
Microporous Mesoporous Mat., 28, 163-172 (1999)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ga1
Ga
0.1365 0.0342 0.5716 0.53 1.0028
  Ga2
Ga
0.04238 0.2716 0.6324 0.87 1.1765
  Ga3
Ga
0.47446 -0.1263 0.5896 0.88 1.0659
  Ga4
Ga
0.36576 0.1616 0.8134 0.72 1.1133
  Co1
Co
0.1365 0.0342 0.5716 0.47 1.0028
  Co2
Co
0.04238 0.2716 0.6324 0.13 1.1765
  Co3
Co
0.47446 -0.1263 0.5896 0.12 1.0659
  Co4
Co
0.36576 0.1616 0.8134 0.28 1.1133
  P5
P
0.14798 0.1518 0.8485 1 1.3028
  P6
P
0.35984 0.0307 0.5527 1 0.9949
  P7
P
0.47275 0.2188 1.1099 1 0.9712
  P8
P
-0.02864 0.1324 0.4143 1 1.0106
  O1
O
0.4479 0.163 0.9765 1 1.7134
  O2
O
0.464 -0.1709 0.7813 1 1.7528
  O3
O
-0.0339 0.1972 0.5409 1 2.3687
  O4
O
0.3701 -0.0628 0.5607 1 1.8634
  O5
O
-0.0364 0.1735 0.2574 1 2.2582
  O6
O
0.2498 0.1493 0.8965 1 2.8109
  O7
O
0.1352 0.2251 0.7428 1 2.7714
  O8
O
0.0883 0.1587 0.9916 1 2.9135
  O9
O
0.1184 0.0727 0.7705 1 2.5345
  O10
O
0.3842 0.253 0.6913 1 1.8239
  O11
O
0.4197 0.0638 0.4221 1 1.7134
  O12
O
0.0625 0.0856 0.4233 1 1.9187
  O13
O
0.2599 0.0521 0.5152 1 2.1792
  O14
O
0.392 0.0664 0.7056 1 2.0292
  O15
O
0.4704 -0.2072 0.4434 1 1.5554
  O16
O
0.1137 -0.0781 0.5674 1 1.8397
  N1
N
0.2511 0.9653 0.013 0.483 6.1665
  N2
N
0.2528 0.9332 0.236 0.517 8.1562
  C1
C
0.177 0.963 0.119 0.483 12.2067
  C2
C
0.167 0.882 0.189 0.483 11.9935
  C3
C
0.2399 0.9008 -0.099 0.483 4.3584
  C4
C
0.2491 0.8189 -0.028 0.483 4.6663
  C5
C
0.338 0.952 0.087 0.483 9.538
  C6
C
0.337 0.881 0.181 0.483 9.4038
  C7
C
0.254 0.8269 0.148 0.483 6.9245
  C8
C
0.254 0.8471 0.251 0.517 7.6114
  C9
C
0.256 0.8053 0.097 0.517 7.9588
  C10
C
0.3236 0.9609 0.136 0.517 6.7666
  C11
C
0.3053 0.9362 -0.023 0.517 5.7165
  C12
C
0.1654 0.9564 0.176 0.517 5.4717
  C13
C
0.139 0.9113 0.039 0.517 4.1689
  C14
C
0.225 0.8699 -0.028 0.517 5.3928


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