Database of Zeolite Structures
 
Framework Type EOS
Powder Diffraction Pattern for ECNU-16
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: C 1 2/m 1   (# 12)   
  Cell parameters: a = 17.834 Å b = 15.126Å c = 10.671 Å
    α = 90° β = 108.556° γ = 90 °
  Chemical Formula |(4BI)2F4 (H2O)2| [Si25.1Ge22.9O96]-EOS
4BI = C12H20N4+2 = 1,1’-(1,4-butanediyl)bis(3-methyl-1H-imidazolium)
= 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
SMILES: C[N+]1=CN(C=C1)CCCCN2C=C[N+](=C2)C   Images:  stick or 3D
  Refinement: X-ray Rietveld refinement, Rwp=0.082, Rp=0.054, Rexp=0.029
  Reference: Xu, L., Zhang, L., Li, J., Muraoka, K., Peng, F., Xu, H., Lin, C., Gao, Z., Jin-Gang Jiang, J.-G., Chaikittisilp, W., Sun, J., Okubo, T. and Wu, P.
Chem. Eur. J. , 24, 9247-9253 (2018)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.3822004 0.1054097 0.2089614 0.223412 1.05312
  Ge1
Ge
0.3822004 0.1054097 0.2089614 0.776588 1.05312
  Si2
Si
0.1300498 0.394705 0.0992525 0.4098228 1.05312
  Ge2
Ge
0.1300498 0.394705 0.0992525 0.5901772 1.05312
  Si3
Si
0.3183859 0.3942604 0.1780381 0.4296196 1.05312
  Ge3
Ge
0.3183859 0.3942604 0.1780381 0.5703804 1.05312
  Si4
Si
0.192022 0.1040179 0.1249142 0.7386936 1.05312
  Ge4
Ge
0.192022 0.1040179 0.1249142 0.2613064 1.05312
  Si5
Si
0.4574592 0.2751634 0.3471828 0.9 1.05312
  Ge5
Ge
0.4574592 0.2751634 0.3471828 0.1 1.05312
  Si6
Si
0.05779186 0.2251803 0.1531457 0.7206998 1.05312
  Ge6
Ge
0.05779186 0.2251803 0.1531457 0.2793002 1.05312
  O7
O
0.4410297 0.1693553 0.333076 1 1.263744
  O8
O
0.3247422 0.3670845 0.0300602 1 1.263744
  O9
O
0.1403838 0.1693543 0.1867457 1 1.263744
  O10
O
0.2865308 0.1146033 0.2066991 1 1.263744
  O11
O
0.07806405 0.3312178 0.1699984 1 1.263744
  O12
O
0.3900304 0.1363861 0.06034235 1 1.263744
  O13
O
0.2258275 0.3825724 0.1782169 1 1.263744
  O14
O
0.3752395 0.3279284 0.2937868 1 1.263744
  O15
O
0.01228005 0.1970489 0.2584878 1 1.263744
  O16
O
0 0.199257 0.5 1 1.516493
  O17
O
0.4126839 0 0.2388681 1 1.516493
  O18
O
0.1646735 0 0.1325886 1 1.516493
  O19
O
0.15309 0 0.7891148 1 1.516493
  O20
O
0.6041088 0 0.107691 1 1.516493
  O21
O
0 0.2042365 0 1 1.516493
  F1
F
-0.22687 0.5 1 1 10
  N1
N
1.292037 -0.1836374 -0.4918166 0.25 2.00146
  C2
C
1.219197 -0.1552234 -0.5598575 0.25 2.00146
  C3
C
1.220824 -0.06450174 -0.5648774 0.25 2.00146
  N4
N
1.294655 -0.03745529 -0.4994658 0.25 2.00146
  C5
C
1.337012 -0.1110666 -0.4562498 0.25 2.00146
  C6
C
1.316773 -0.2748363 -0.4633826 0.25 2.00146
  C7
C
1.323303 0.05323799 -0.4818854 0.25 2.00146
  C8
C
1.24985 0.1184038 -0.5119373 0.25 2.00146
  C9
C
1.274475 0.2177069 -0.5096122 0.25 2.00146
  C10
C
1.213406 0.2804687 -0.4713486 0.25 2.00146
  N11
N
1.239661 0.3752882 -0.4750178 0.25 2.00146
  C12
C
1.20626 0.4524536 -0.4791197 0.25 2.00146
  C13
C
1.260289 0.516351 -0.4827965 0.25 2.00146
  N14
N
1.328208 0.4775475 -0.4814076 0.25 2.00146
  C15
C
1.310594 0.4033027 -0.4774647 0.25 2.00146
  C16
C
1.400159 0.5208045 -0.484672 0.25 2.00146
  H17
H
1.168745 -0.1972462 -0.6028563 0.25 2.00146
  H18
H
1.171833 -0.02159399 -0.6127388 0.25 2.00146
  H19
H
1.399204 -0.1117456 -0.4006906 0.25 2.00146
  H20
H
1.282254 -0.3060152 -0.4056762 0.25 2.00146
  H21
H
1.306644 -0.3114375 -0.5570101 0.25 2.00146
  H22
H
1.380355 -0.2782871 -0.4055939 0.25 2.00146
  H23
H
1.367985 0.06114029 -0.3831041 0.25 2.00146
  H24
H
1.359643 0.060513 -0.5481455 0.25 2.00146
  H25
H
1.209677 0.1040471 -0.6127102 0.25 2.00146
  H26
H
1.216228 0.1025072 -0.4437324 0.25 2.00146
  H27
H
1.339943 0.2191508 -0.4729682 0.25 2.00146
  H28
H
1.267462 0.2248403 -0.6160133 0.25 2.00146
  H29
H
1.14644 0.463188 -0.4795663 0.25 2.00146
  H30
H
1.251052 0.5868366 -0.4865586 0.25 2.00146
  H31
H
1.358994 0.36027 -0.476408 0.25 2.00146
  H32
H
1.414688 0.4991089 -0.5731612 0.25 2.00146
  H33
H
1.392648 0.5934315 -0.4883189 0.25 2.00146
  H34
H
1.449409 0.5032214 -0.3950091 0.25 2.00146
  H35
H
1.152595 0.2677882 -0.537253 0.25 2.00146
  H36
H
1.208915 0.2739765 -0.3705752 0.25 2.00146


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