Database of Zeolite Structures
 
Framework Type ESR
Powder Diffraction Pattern for EMM-64, asmade
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: I 41 2 2   (# 98)   
  Cell parameters: a = 13.779722 Å b = 13.779722Å c = 18.17574 Å
    α = 90° β = 90° γ = 90 °
  Chemical Formula |C9H12NF0.9| [Si64O128]-ESR
  Refinement: Reitveld refinement of synchrotron PXRD data, Rwp=0.0801
  Reference: Burton, A., Pham, T., Vroman, H., Soled, S., Terefenko, E., Sutrison, A.
Microporous Mesoporous Materials, 390, 113575 (2025)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.04797 0.18723 0.95784 1 1.15
  Si2
Si
0.99336 0.1137 0.80147 1 1.15
  Si3
Si
0.13108 0.72874 0.03955 1 1.15
  Si4
Si
0.15565 0.21197 0.70379 1 1.15
  O5
O
0.99899 0.15221 0.88355 1 2.33
  O6
O
0.96973 0.22848 0.00999 1 2.33
  O7
O
0.12673 0.26904 0.94239 1 2.33
  O8
O
0.88754 0.14384 0.7756 1 2.33
  O9
O
0.0628 0.16861 0.74432 1 2.33
  C10
C
-0.53713 0.96435 0.23612 0.29315 3.73
  C11
C
-0.53475 0.9558 0.31099 0.29315 3.73
  C12
C
-0.46406 1.00528 0.34865 0.29315 3.73
  N13
N
-0.41135 1.07917 0.31743 0.29315 3.73
  C14
C
-0.43054 1.10048 0.24579 0.29315 3.73
  C15
C
-0.48808 1.03979 0.20579 0.29315 3.73
  C16
C
-0.45528 1.04234 0.12744 0.29315 3.73
  C17
C
-0.35696 1.08799 0.13385 0.29315 3.73
  C18
C
-0.35599 1.14821 0.20115 0.29315 3.73
  C19
C
-0.3136 1.10076 0.34383 0.29315 3.73
  O20
O
0.0996 0.0996 0 1 2.33
  O21
O
0 0 0.79163 1 2.33
  O22
O
0.2261 0.7739 0 1 2.33
  O23
O
0.13822 0.75 0.125 1 2.33
  O24
O
0.11984 0.25 0.625 1 2.33
  O25
O
0.2 0.3 0.75 1 0.35
  F
F
0.12041 0.41636 0.40885 0.22121 2.01


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