Database of Zeolite Structures
 
Framework Type RFE
Powder Diffraction Pattern for RUB-58, as-made
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 n a 21   (# 33)   
  Cell parameters: a = 14.2082 Å b = 20.0864Å c = 8.37438 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |Pyr1.33EDA0.67| [Si48O96]-RFE
Pyr = C5H5N = pyridine = pyridine
SMILES: C1=CC=NC=C1   Images:  stick or 3D
EDA = C2H8N2 = ethylenediamine
= ethane-1,2-diamine
SMILES: C(CN)N   Images:  stick or 3D
  Refinement: X-ray Rietveld refinement, Rwp=0.137, RF=0.036, Rexp=0.076
  Reference: Marler, B., Baerlocher, C., McCusker, L.B. and Gies, H.
Cryst. Growth Des., 23, 2770-2781 (2023)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.9789 0.7686 0.4495 0.92 0.66
  Si11
Si
0.5255 0.2744 0.5751 0.92 0.66
  Si2
Si
0.9758 0.6231 0.5727 0.92 0.66
  Si21
Si
0.5333 0.1276 0.4471 0.92 0.66
  Si3
Si
0.1659 0.5797 0.4377 0.92 0.66
  Si32
Si
0.3441 0.0753 0.5714 0.92 0.66
  Si31
Si
0.7839 0.5597 0.0665 0.92 0.66
  Si33
Si
0.7074 0.0629 0.9439 0.92 0.66
  Si4
Si
0.1605 0.8295 0.576 0.92 0.66
  Si42
Si
0.3365 0.3228 0.4508 0.92 0.66
  Si41
Si
0.7787 0.8066 0.9454 0.92 0.66
  Si43
Si
0.7219 0.3002 0.0752 0.92 0.66
  O1
O
0.5501 0.2623 0.7633 0.92 0.5
  O2
O
0.9407 0.6109 0.7583 0.92 0.5
  O3
O
0.3748 0.0744 0.7574 0.92 0.5
  O31
O
0.7404 0.0641 0.7571 0.92 0.5
  O4
O
0.7593 0.8248 0.7588 0.92 0.5
  O41
O
0.1345 0.8192 0.7633 0.92 0.5
  O5
O
0.9992 0.6997 0.537 0.92 0.5
  O51
O
0.5121 0.2038 0.491 0.92 0.5
  O6
O
0.0694 0.5813 0.534 0.92 0.5
  O62
O
0.4422 0.0818 0.485 0.92 0.5
  O61
O
0.8855 0.5922 0.043 0.92 0.5
  O63
O
0.6066 0.0968 0.9639 0.92 0.5
  O7
O
0.2234 0.5146 0.494 0.92 0.5
  O71
O
0.2854 0.0113 0.516 0.92 0.5
  O8
O
0.2273 0.6456 0.4617 0.92 0.5
  O82
O
0.274 0.135 0.542 0.92 0.5
  O81
O
0.7025 0.6055 0.992 0.92 0.5
  O83
O
0.7876 0.1027 0.043 0.92 0.5
  O9
O
0.2325 0.77 0.529 0.92 0.5
  O91
O
0.2633 0.2648 0.497 0.92 0.5
  O10
O
0.0644 0.8175 0.479 0.92 0.5
  O12
O
0.4304 0.3135 0.555 0.92 0.5
  O11
O
0.8839 0.814 0.017 0.92 0.5
  O13
O
0.6103 0.2981 1.041 0.92 0.5
  C1
C
0.5595 0.484 0.69212 0.587 3.16
  C6
C
0.9879 0.9815 0.61877 0.587 3.16
  C3
C
1 1.0156 0.44653 0.587 3.16
  C4
C
0.5753 0.4527 0.37315 0.587 3.16
  C2
C
0.9419 0.9761 0.35561 0.587 3.16
  C5
C
0.0732 0.0563 0.2098 0.587 3.16
  Si201
Si
0.9789 0.7686 0.9495 0.08 0.66
  Si211
Si
0.5255 0.2744 1.0751 0.08 0.66
  Si22
Si
0.9758 0.6231 1.0727 0.08 0.66
  Si221
Si
0.5333 0.1276 0.9471 0.08 0.66
  Si23
Si
0.1659 0.5797 0.9377 0.08 0.66
  Si232
Si
0.3441 0.0753 1.0714 0.08 0.66
  Si231
Si
0.7839 0.5597 0.5665 0.08 0.66
  Si233
Si
0.7074 0.0629 1.4439 0.08 0.66
  Si24
Si
0.1605 0.8295 1.076 0.08 0.66
  Si242
Si
0.3365 0.3228 0.9508 0.08 0.66
  Si241
Si
0.7787 0.8066 1.4454 0.08 0.66
  Si243
Si
0.7219 0.3002 0.5752 0.08 0.66
  O21
O
0.5501 0.2623 1.2633 0.08 0.5
  O22
O
0.9407 0.6109 1.2583 0.08 0.5
  O23
O
0.3748 0.0744 1.2574 0.08 0.5
  O231
O
0.7404 0.0641 1.2571 0.08 0.5
  O24
O
0.7593 0.8248 1.2588 0.08 0.5
  O241
O
0.1345 0.8192 1.2633 0.08 0.5
  O25
O
0.9992 0.6997 1.037 0.08 0.5
  O251
O
0.5121 0.2038 0.991 0.08 0.5
  O26
O
0.0694 0.5813 1.034 0.08 0.5
  O262
O
0.4422 0.0818 0.985 0.08 0.5
  O261
O
0.8855 0.5922 0.543 0.08 0.5
  O263
O
0.6066 0.0968 1.4639 0.08 0.5
  O27
O
0.2234 0.5146 0.994 0.08 0.5
  O271
O
0.2854 0.0113 1.016 0.08 0.5
  O28
O
0.2273 0.6456 0.9617 0.08 0.5
  O282
O
0.274 0.135 1.042 0.08 0.5
  O281
O
0.7025 0.6055 1.492 0.08 0.5
  O283
O
0.7876 0.1027 0.543 0.08 0.5
  O29
O
0.2325 0.77 1.029 0.08 0.5
  O291
O
0.2633 0.2648 0.997 0.08 0.5
  O210
O
0.0644 0.8175 0.979 0.08 0.5
  O212
O
0.4304 0.3135 1.055 0.08 0.5
  O211
O
0.8839 0.814 0.517 0.08 0.5
  O213
O
0.6103 0.2981 1.541 0.08 0.5
  C21
C
0.5595 0.484 1.19212 0.054 3.16
  C26
C
0.9879 0.9815 1.11877 0.054 3.16
  C23
C
1 1.0156 0.94653 0.054 3.16
  C24
C
0.5753 0.4527 0.87315 0.054 3.16
  C22
C
0.9419 0.9761 0.85561 0.054 3.16
  C25
C
0.0732 0.0563 0.70981 0.054 3.16


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