Database of Zeolite Structures
 
Framework Type DON
Powder Diffraction Pattern for UTD-1F
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 c 1   (# 7)   
  Cell parameters: a = 14.9701 Å b = 8.4761Å c = 30.0278 Å
    α = 90° β = 102.65° γ = 90 °
  Chemical Formula |((Cp*)2Co)2 F1.5(OH)0.5 | [Si64O128]-DON
Cp* = C10H16 = pentamethylcyclopentadiene
= 1,2,3,4,5-pentamethylcyclopenta-1,3-diene
SMILES: CC1C(=C(C(=C1C)C)C)C   Images:  stick or 3D
  Refinement: X-ray Rietveld refinement, RF = 0.041, Rwp = 0.134
  Comment: unique axis b, cell choice 1
  Reference: Wessels, T., Baerlocher, C., McCusker, L.B. and Creyghton, E.J.
J. Am. Chem. Soc., 121, 6242-6247 (1999)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.096 0.18 0.1066 1 0.95
  Si2
Si
0.076 0.313 0.1986 1 0.95
  Si3
Si
0.124 0.18 0.2943 1 0.95
  Si4
Si
0.24 0.305 0.3824 1 0.95
  Si5
Si
0.41 0.176 0.4374 1 0.95
  Si6
Si
0.608 0.306 0.4689 1 0.95
  Si7
Si
0.793 0.183 0.4654 1 0.95
  Si8
Si
0.912 0.307 0.3992 1 0.95
  Si9
Si
0.929 0.182 0.3045 1 0.95
  Si10
Si
0.868 0.309 0.2072 1 0.95
  Si11
Si
0.769 0.176 0.1199 1 0.95
  Si12
Si
0.585 0.308 0.0659 1 0.95
  Si13
Si
0.398 0.19 0.04 1 0.95
  Si14
Si
0.206 0.316 0.041 1 0.95
  Si15
Si
0.902 0.318 0.0631 1 0.95
  Si16
Si
0.108 0.18 0.4432 1 0.95
  Si17
Si
0.081 0.816 0.1046 1 0.95
  Si18
Si
0.076 0.675 0.1994 1 0.95
  Si19
Si
0.127 0.807 0.2936 1 0.95
  Si20
Si
0.239 0.678 0.3836 1 0.95
  Si21
Si
0.418 0.808 0.4366 1 0.95
  Si22
Si
0.604 0.687 0.4663 1 0.95
  Si23
Si
0.798 0.81 0.4672 1 0.95
  Si24
Si
0.914 0.679 0.4024 1 0.95
  Si25
Si
0.931 0.797 0.3052 1 0.95
  Si26
Si
0.867 0.67 0.2096 1 0.95
  Si27
Si
0.762 0.809 0.1211 1 0.95
  Si28
Si
0.587 0.313 0.5659 1 0.95
  Si29
Si
0.386 0.181 0.5374 1 0.95
  Si30
Si
0.194 0.685 0.04 1 0.95
  Si31
Si
0.89 0.318 0.5625 1 0.95
  Si32
Si
0.11 0.808 0.4458 1 0.95
  O1
O
0.169 0.278 0.0863 1 0.32
  O2
O
0.108 0.208 0.1608 1 0.32
  O3
O
0.131 0.265 0.2484 1 0.32
  O4
O
0.101 0.494 0.1903 1 0.32
  O5
O
0.209 0.23 0.3331 1 0.32
  O6
O
0.033 0.23 0.3097 1 0.32
  O7
O
0.125 0.995 0.287 1 0.32
  O8
O
0.348 0.283 0.3979 1 0.32
  O9
O
0.191 0.22 0.4183 1 0.32
  O10
O
0.215 0.491 0.3798 1 0.32
  O11
O
0.513 0.23 0.443 1 0.32
  O12
O
0.375 0.202 0.4835 1 0.32
  O13
O
0.689 0.237 0.4472 1 0.32
  O14
O
0.624 0.264 0.5218 1 0.32
  O15
O
0.601 0.496 0.4626 1 0.32
  O16
O
0.851 0.21 0.4274 1 0.32
  O17
O
0.839 0.279 0.5109 1 0.32
  O18
O
0.89 0.251 0.3468 1 0.32
  O19
O
0.797 0.997 0.4778 1 0.32
  O20
O
0.887 0.494 0.402 1 0.32
  O21
O
0.87 0.253 0.2581 1 0.32
  O22
O
0.919 0.99 0.3025 1 0.32
  O23
O
0.797 0.197 0.1738 1 0.32
  O24
O
0.967 0.294 0.195 1 0.32
  O25
O
0.831 0.489 0.2009 1 0.32
  O26
O
0.664 0.227 0.1035 1 0.32
  O27
O
0.833 0.285 0.0962 1 0.32
  O28
O
0.489 0.247 0.0739 1 0.32
  O29
O
0.598 0.741 0.5166 1 0.32
  O30
O
0.59 0.502 0.5718 1 0.32
  O31
O
0.314 0.288 0.0503 1 0.32
  O32
O
0.382 0.996 0.5496 1 0.32
  O33
O
0.186 0.499 0.0267 1 0.32
  O34
O
0.112 0.995 0.0982 1 0.32
  O35
O
0.853 0.725 0.5119 1 0.32
  O36
O
0.994 0.221 0.0794 1 0.32
  O37
O
0.929 0.497 0.5648 1 0.32
  O38
O
0.019 0.282 0.4218 1 0.32
  O39
O
0.14 0.216 0.497 1 0.32
  O40
O
0.146 0.707 0.0822 1 0.32
  O41
O
0.095 0.78 0.1582 1 0.32
  O42
O
0.14 0.73 0.2469 1 0.32
  O43
O
0.212 0.756 0.334 1 0.32
  O44
O
0.034 0.75 0.3059 1 0.32
  O45
O
0.346 0.7 0.4027 1 0.32
  O46
O
0.185 0.76 0.4177 1 0.32
  O47
O
0.518 0.757 0.4306 1 0.32
  O48
O
0.406 0.218 0.988 1 0.32
  O49
O
0.401 0.992 0.4223 1 0.32
  O50
O
0.695 0.749 0.4535 1 0.32
  O51
O
0.848 0.78 0.4262 1 0.32
  O52
O
0.903 0.736 0.3507 1 0.32
  O53
O
0.864 0.721 0.2612 1 0.32
  O54
O
0.799 0.786 0.1748 1 0.32
  O55
O
0.969 0.689 0.2014 1 0.32
  O56
O
0.655 0.232 0.6092 1 0.32
  O57
O
0.817 0.305 0.5948 1 0.32
  O58
O
0.78 0.991 0.1064 1 0.32
  O59
O
0.484 0.252 0.5629 1 0.32
  O60
O
0.303 0.269 0.5536 1 0.32
  O61
O
0.975 0.203 0.5788 1 0.32
  O62
O
0.153 0.211 0.9993 1 0.32
  O63
O
0.083 0.993 0.4353 1 0.32
  O64
O
0.019 0.702 0.4307 1 0.32
  Co1
Co
0.502 0.258 0.2542 1 1.82
  C1
C
0.518 0.06 0.218 1 5.53
  C2
C
0.577 0.054 0.262 1 5.53
  C3
C
0.523 0.062 0.295 1 5.53
  C4
C
0.429 0.071 0.271 1 5.53
  C5
C
0.426 0.07 0.224 1 5.53
  C6
C
0.558 0.063 0.346 1 11.05
  C7
C
0.681 0.03 0.271 1 11.05
  C8
C
0.546 0.05 0.172 1 11.05
  C9
C
0.34 0.07 0.186 1 11.05
  C10
C
0.347 0.068 0.294 1 11.05
  C11
C
0.543 0.45 0.222 1 5.53
  C12
C
0.584 0.453 0.27 1 5.53
  C13
C
0.512 0.457 0.294 1 5.53
  C14
C
0.427 0.456 0.262 1 5.53
  C15
C
0.446 0.452 0.217 1 5.53
  C16
C
0.525 0.473 0.345 1.5 11.05
  C17
C
0.686 0.457 0.291 1.5 11.05
  C18
C
0.594 0.456 0.184 1.5 11.05
  C19
C
0.376 0.462 0.172 1.5 11.05
  C20
C
0.333 0.466 0.272 1.5 11.05


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