Thanks all
It looks like fat fingers all around!
W&K doesn't contain O2-, does contain O-
RR&G _does_ contain O2-, doesn't contain O- (every version of the waasameir
data I've found online has this typo, so I'm pretty sure they're all the
same file.)
Now just to cross-check the data to see if they're the same (and
actually _read_ the papers)
I'll also check out the other papers, and start looking for some N3-.
Thanks
Matthew
On Tue, 21 Feb 2023 at 17:44, Kern, Arnt <arnt.k...@bruker.com> wrote:
> Hello Daniel, hello all!
>
>
>
> Daniel, you are right. I just obtained the Hovestreydt paper, he actually
> published a 9 coefficients representation.
>
>
>
> My apologies!
>
>
>
> Cheers,
>
>
>
> Arnt
>
>
>
>
>
> -Bruker Confidential-
>
> *Von:* rietveld_l-requ...@ill.fr <rietveld_l-requ...@ill.fr> *Im Auftrag
> von *Többens, Daniel
> *Gesendet:* Dienstag, 21. Februar 2023 09:58
> *An:* rietveld_l@ill.fr
> *Betreff:* Re: scattering factor for O2- ?
>
>
>
> Hello Arnt,
>
> I believe you are probably mistaken. The file at GitHub cites at the
> source of most of its scattering factors either the paper of Waasmaier &
> Kirfel ("New Analytical Scattering Factor Functions for Free Atoms and
> Ions", D. Waasmaier & A. Kirfel, Acta Cryst. A 95) or the International
> Tables, with the sole exception of "Fit for O1- based on the tabulated
> values of Table 2 (D. Rez, P. Rez & I.Grant, Acta Cryst. (1994), A50,
> 481-497)."
>
> This is most certainly a typing error, as neither of the former two
> contains values for O2-, while the paper of Rez does not contains values
> for O2-, but not for O1-. I would be very surprised if the values there
> were not fitted to the table of Rez.
>
> Just for the sake of completeness, there are at least two more papers with
> scattering factors for O2-:
>
> Schmidt, P.C., K.D. Sen, and A. Weiss, The Spherical Crystal-Potential and
> Physical-Properties of Ions in Crystals - a Hf-Calculation for the 10,18,
> and 36-Electron Closed Shell Ions of X-Ray-Scattering Factors, Diamagnetic
> Susceptibilities, and Dipole Polarizabilities. Berichte Der
> Bunsen-Gesellschaft - Physical Chemistry Chemical Physics, 1980. 84(12): p.
> 1240-1251.
>
> Azavant, P. and A. Lichanot, X-Ray-Scattering Factors of Oxygen and Sulfur
> Ions - an Ab initio Hartree-Fock Calculation. Acta Crystallographica
> Section A, 1993. 49: p. 91-97.
>
> Good Luck to everyone out there,
> Daniel Többens
>
> Am 21.02.2023 um 07:52 schrieb Kern, Arnt:
>
> Hi Matthew,
>
>
>
> I am pretty sure, this is
>
>
>
> “On the atomic scattering factor for O2-“
>
> E. Hovestreydt
>
>
>
> Acta Cryst. (1983). A39, 268-269
>
> https://doi.org/10.1107/S0108767383000550
>
>
>
> I don’t have the paper at hand, unfortunately.
>
>
>
> Cheers,
>
>
>
> Arnt
>
>
>
>
>
>
>
> -Bruker Confidential-
>
> *Von:* rietveld_l-requ...@ill.fr <rietveld_l-requ...@ill.fr>
> <rietveld_l-requ...@ill.fr> *Im Auftrag von *Matthew Rowles
> *Gesendet:* Dienstag, 21. Februar 2023 01:38
> *An:* RIETVELD_L Distribution List <rietveld_l@ill.fr> <rietveld_l@ill.fr>
> *Betreff:* scattering factor for O2- ?
>
>
>
> **EXTERNAL EMAIL**
>
> Hi all
>
>
>
> I've been looking at atomic scattering factors recently, and in
> particular, the 11-coefficient parameterisation by Waasmaier and Kirfel [1].
>
>
>
> In their paper, they give a parameterisation for O and O-, but in tables I
> can find online (eg libdiffpy/f0_WaasKirf.dat at master ·
> diffpy/libdiffpy (github.com)
> <https://github.com/diffpy/libdiffpy/blob/master/src/runtime/f0_WaasKirf.dat>),
> there is also an entry for O2-.
>
>
>
> Does anybody know where this came from?
>
>
>
> Thanks
>
>
>
> Matthew
>
>
>
>
>
> [1] D. Waasmaier & A. Kirfel, New Analytical Scattering Factor Functions
> for Free Atoms and Ions for Free Atoms and Ions, Acta Cryst. (1995). A51,
> 416-413
>
>
>
>
>
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