-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear Pavel,
you may want to add to the structures mentioned in [1] one or two organic structures present in the Cambridge Database. "Until recently it was customary to ignore hydrogen atoms throughout the process of crystallographic X-‐ray structure determination." [1] 'recently' as in 1997 [2]? Even though 1997 is probably a poor estimation of the corresponding year... Cheers, Tim [1] "On contribution of hydrogen atoms to X-ray scattering" http://www.phenix-online.org/newsletter/ [2] http://shelx.uni-ac.gwdg.de/SHELX/shelx.pdf On 03/05/2012 09:14 PM, Pavel Afonine wrote: > Hi, > > On Mon, Mar 5, 2012 at 11:52 AM, Matthew Franklin <mfrank...@nysbc.org>wrote: > >> Adding the riding hydrogens generally gives you some improvement in R >> factors even with a good quality (i.e. stereochemically correct) model. >> > > and here are the results of more or less systematic test that prove this: > > see "On contribution of hydrogen atoms to X-ray scattering" > here: > http://www.phenix-online.org/newsletter/ > > Pavel > - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.11 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFPVSXkUxlJ7aRr7hoRAm1TAJ9Hyfhkl3yhD5QSKw9I4RSK58m0fACgmlxk YGILzeMam/3gQVmCeh0vQ8k= =3m2J -----END PGP SIGNATURE-----
