Database of Zeolite Structures
 
Framework Type USI
Powder Diffraction Pattern for IM-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   (# 2)   
  Cell parameters: a = 9.848 Å b = 12.47Å c = 12.603 Å
    α = 63.47° β = 74.56° γ = 76.03 °
  Chemical Formula |(MPIP)4 (H2O)4|1/2 [Co8Ga12P20O80]1/2-USI
MPIP = C5H12N2 = N-methylpiperazine
= 1-methylpiperazine
SMILES: CN1CCNCC1   Images:  stick or 3D
  Refinement: X-ray single crystal refinement on F2 with SHELXL, R1 = 0.116, wR2 = 0.186
  Reference: Josien, L., Simon Masseron, A., Gramlich, V., Patarin, J. and Rouleau, L.
Chem. Eur. Journal, 9, 856-861 (2003)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Ga1
Ga
0.2002 0.88246 0.51811 0.6 1.89
  Ga2
Ga
-0.0973 0.59856 0.83766 0.6 1.84
  Ga3
Ga
-0.3669 0.8381 0.494 0.6 2.84
  Ga4
Ga
-0.6079 0.6602 0.9031 0.6 2.18
  Ga5
Ga
-0.5314 0.4647 0.69 0.6 1.71
  Co1
Co
0.2002 0.88246 0.51811 0.4 1.89
  Co2
Co
-0.0973 0.59856 0.83766 0.4 1.84
  Co3
Co
-0.3669 0.8381 0.494 0.4 2.84
  Co4
Co
-0.6079 0.6602 0.9031 0.4 2.18
  Co5
Co
-0.5314 0.4647 0.69 0.4 1.71
  P1
P
-0.1157 0.8306 0.5996 1 2.14
  P2
P
-0.6384 0.8967 0.6851 1 2.56
  P3
P
-0.3387 0.4913 0.8294 1 2.31
  P4
P
-0.5482 0.6979 0.4512 1 2.09
  P5
P
-0.7898 0.4894 0.8831 1 1.97
  O1
O
0.3449 0.8111 0.4332 1 3.71
  O2
O
0.2367 0.8668 0.6602 1 4.42
  O3
O
0.1828 1.0447 0.4144 1 5.05
  O4
O
0.0392 0.8217 0.5362 1 4.5
  O5
O
-0.1569 0.5992 0.9893 1 3.32
  O6
O
0.0909 0.5331 0.811 1 3.4
  O7
O
-0.1271 0.7579 0.7355 1 3.79
  O8
O
-0.1814 0.5035 0.8006 1 2.84
  O9
O
-0.1928 0.7768 0.5474 1 3.55
  O10
O
-0.3419 0.9707 0.3448 1 4.26
  O11
O
-0.5024 0.8579 0.6154 1 6.4
  O12
O
-0.4091 0.7194 0.4621 1 4.03
  O13
O
-0.6346 0.8278 0.821 1 3.08
  O14
O
-0.7436 0.5947 0.8841 1 3.79
  O15
O
-0.4216 0.5938 0.863 1 4.18
  O16
O
-0.6344 0.63 1.066 1 3.4
  O17
O
-0.4692 0.3307 0.6577 1 5.84
  O18
O
-0.6684 0.418 0.8276 1 2.92
  O19
O
-0.606 0.5942 0.5629 1 3.08
  O20
O
-0.3737 0.4928 0.7188 1 4.18
  H2O1
O
-0.3851 0.9319 1.0064 0.5 41.1
  N1
N
-0.0045 0.4158 0.6219 1 16.9
  C2
C
-0.0727 0.4004 0.5392 1 12.2
  C3
C
-0.1214 0.5224 0.4469 1 11.3
  C4
C
0.042 0.2921 0.7117 0.5 12.9
  N11
N
-0.2357 0.9348 0.9419 0.5 27.2
  C12
C
-0.313 0.8888 0.8869 0.5 22.2
  C13
C
-0.4663 0.9 0.9468 0.5 24.9
  N14
N
-0.5191 1.0331 0.9038 0.5 27.9
  C15
C
-0.4399 1.0838 0.953 0.5 26
  C16
C
-0.286 1.0685 0.8965 0.5 29.4
  C17
C
-0.0802 0.9172 0.8914 0.5 17.7


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