[phenixbb] neutron scattering table for specific metal isotope

Tim Gruene tg at shelx.uni-ac.gwdg.de
Thu Dec 4 01:14:47 PST 2014


-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1

Hi Maxime,

you could use shelxl for refinement - it uses the values from the
Neutron Data Booklet for the most abundant isotopes, and you can mix
them with your own scattering values without even looking at the code.
You can even take into account incoherent contributions by adjusting
the f' and f'' values on the SFAC command like
NEUT
SFAC C H N O S D
SFAC  FeX   0 0 0 0 0 0 0 0  4.20   0 0 11.220 1.23 56
SFAC Co

if you have e.g. Fe-54

If you want to have a joint refinement between X-ray and neutron data,
I recommend using the X-ray structure by external restraints rather
than mixing two different types of experiments. You won't e.g need to
worry about different effective hydrogen bond lengths. Published
restraints for hydrogen atoms to use with neutron data are available
from my web-site, for ligands they can be generated by the grade-server.

Regards,
Tim


On 12/03/2014 10:36 PM, Maxime Cuypers wrote:
> Hello,
> 
> I would like to alter the neutron scattering table for
> phenix.refine so that it takes into account the correct bcoherent
> value for the metal isotope present in my structure. the difference
> is significative between the natural occurence bcoh... i have been
> looking around in chem_data but could not find the neutron 
> scattering tables. does anyone have any idea where to look please?
> 
> cheerios
> 
> 
> 
> _______________________________________________ phenixbb mailing
> list phenixbb at phenix-online.org 
> http://phenix-online.org/mailman/listinfo/phenixbb
> 

- -- 
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

GPG Key ID = A46BEE1A

-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.12 (GNU/Linux)

iD8DBQFUgCYHUxlJ7aRr7hoRAmTcAJoC066HAgKN/02Nw13RlLfR2eakCACfXPOh
LQgwYvh1iNzABovzxff81PU=
=QVye
-----END PGP SIGNATURE-----


More information about the phenixbb mailing list