Database of Zeolite Structures
 
Framework Type STT
Powder Diffraction Pattern for SSZ-23
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 21/n 1   (# 14)   
  Cell parameters: a = 12.9594 Å b = 21.7919Å c = 13.598 Å
    α = 90° β = 101.855° γ = 90 °
  Chemical Formula |(TMAda+)4.1 F3.3(OH)0.8| [Si64O128]-STT
TMAda+ = C13H24N+ = trimethylaminoadamantane ion
= 1-adamantyl(trimethyl)azanium
SMILES: C[N+](C)(C)C12CC3CC(C1)CC(C3)C2   Images:  stick or 3D
  Refinement: X-ray single crystal refinement, RFobs = 0.0811, wRF^{2 = 0.1657
  Comment: unique axis b, cell choice 2
  Reference: Camblor, M.A., Díaz-Cabañas, M.-J., Perez-Pariente, J., Teat, S.J., Clegg, W., Shannon, I.J., Lightfoot, P., Wright, P.A. and Morris, R.E.
Angew. Chem. Int. Ed., 37, 2122-2126 (1998)3.0.co;2-6>
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.59105 0.16686 0.20389 1 0.77
  Si2
Si
0.6351 0.16809 0.44152 1 1
  Si3
Si
0.69632 0.57232 -0.0374 1 0.84
  Si4
Si
0.66614 0.49124 0.13311 1 0.74
  Si5
Si
0.6625 0.29875 0.21813 1 0.88
  Si6
Si
0.6889 0.30373 0.44861 1 0.88
  Si7
Si
0.5039 0.4046 0.1951 1 1.17
  Si8
Si
0.4663 0.09638 0.52554 1 0.93
  Si9
Si
0.7777 0.55142 0.33339 1 0.92
  Si10
Si
0.36884 0.00001 0.37794 1 0.65
  Si11
Si
0.1541 0.50214 0.35464 1 0.94
  Si12
Si
0.8221 0.38557 0.1683 1 1.05
  Si13
Si
0.5381 0.41447 0.424 1 1.6
  Si14
Si
0.8892 0.37328 0.55406 1 0.85
  Si15
Si
0.3487 0.46238 0.503 1 1.26
  Si16
Si
0.9363 0.44089 0.3693 1 1.29
  O1
O
0.638 0.5326 0.0329 1 1.07
  O2
O
0.5926 0.166 0.3221 1 1.91
  O3
O
0.9008 0.4015 0.2708 1 2.76
  O4
O
0.6618 0.236 0.4841 1 1.5
  O5
O
0.5436 0.145 0.493 1 1.74
  O6
O
0.7546 0.3237 0.1668 1 1.41
  O7
O
0.7534 0.4429 0.1182 1 1.72
  O8
O
0.6365 0.2305 0.1751 1 1.24
  O9
O
0.4366 0.4154 0.4794 1 1.84
  O10
O
0.9431 0.3958 0.4641 1 1.61
  O11
O
0.3965 0.1321 0.5894 1 1.04
  O12
O
0.5605 0.4591 0.1489 1 1.64
  O13
O
0.6119 0.6022 -0.1252 1 1.48
  O14
O
0.7357 0.1251 0.4725 1 2.05
  O15
O
0.4869 0.4187 0.3065 1 2.12
  O16
O
0.3942 0.0661 0.4285 1 1.48
  O17
O
0.7114 0.5353 0.2244 1 1.73
  O18
O
0.6618 0.1137 0.1752 1 2.38
  O19
O
0.4741 0.1588 0.1421 1 1.82
  O20
O
0.5929 0.3488 0.4575 1 1.65
  O21
O
0.5313 0.0435 0.5938 1 1.82
  O22
O
0.255 0.4651 0.4069 1 2.14
  O23
O
0.7727 0.5288 -0.0852 1 2.43
  O24
O
0.6977 0.5644 0.4059 1 2.37
  O25
O
0.1585 0.5697 0.4003 1 2.08
  O26
O
0.7033 0.2962 0.3361 1 1.78
  O27
O
0.558 0.3389 0.1887 1 1.64
  O28
O
0.8602 0.498 0.3767 1 1.93
  O29
O
0.0522 0.466 0.3707 1 2.84
  O30
O
0.3415 0.0086 0.2609 1 2.31
  O31
O
0.7965 0.3253 0.5173 1 1.73
  O32
O
0.6054 0.4709 0.4705 1 2.92
  N1
N
0.2428 0.7703 0.155 1 6.4
  C1
C
0.3457 0.7267 0.1737 1 2.68
  C2
C
0.5292 0.7219 0.1601 1 13.5
  C3
C
0.3687 0.7103 0.2776 1 9.16
  C4
C
0.4504 0.6122 0.2391 1 6.16
  C5
C
0.4773 0.6709 0.2948 1 7.66
  C6
C
0.2674 0.8296 0.2124 1 8.29
  C7
C
0.5595 0.7035 0.2696 1 10.82
  C8
C
0.3194 0.6723 0.1102 1 10.26
  C9
C
0.4313 0.7629 0.1453 1 7.9
  C10
C
0.425 0.63 0.1223 1 11.76
  C11
C
0.1602 0.7437 0.1979 1 16.19
  C12
C
0.5153 0.6654 0.1113 1 12.48
  C13
C
0.2111 0.7845 0.0455 1 14.84
  F1
F
0.7395 0.404 0.2683 0.317 1.97
  F2
F
0.6632 0.4191 0.3659 0.262 1.97
  F3
F
0.6473 0.414 0.2743 0.131 1.97


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