Biomedical subjects

L García-Rodríguez

Publications and source records attributed to L García-Rodríguez.

2 recordsLinked to original sources

PubMed2001

On integrating direct methods and isomorphous-replacement techniques: triplet estimation and treatment of errors.

The method of joint probability distribution functions has been generalized in order to include and treat different sources of error. The probability distributions of the isomorphous pairs (E(p), E(d)) and of the two triples (E(ph), E(pk), E(ph+k), E(dh), E(dk), E(dh+k)) are obtained, on the assumption that the lack of isomorphism and the errors in measurements cumulate on the E(d) variables. The conditional distributions of the two-phase and the three-phase structure invariants are derived, showing how the reliability of the probabilistic estimates depends on the errors.

Journal Article↗

PubMed2000

Bond-valence parameters for ammonium-anion interactions.

Bond-valence parameters r0 and b, relating bond valence and bond length, are calculated for interactions between the ammonium ion and anions X = O, F, Cl. Searches in the Cambridge Structural Database (CSD) and in the Inorganic Crystal Structural Database (ICSD) were performed to obtain the lengths of NH4+...X contacts for ammonium ion environments in different structures. The procedure, which represents an extension of previous methods, allows certain environments to be rejected and enables the calculation of r0 and b from a reasonable range of interaction distances. Results are in very good agreement with the expected values on the basis of the assumed bond-valence model and their overall applicability to ammonium ion interactions is discussed.

Anions↗