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  • Title: Redetermination, invariom-model and multipole refinement of L-ornithine hydrochloride.
    Author: Dittrich B, Munshi P, Spackman MA.
    Journal: Acta Crystallogr B; 2007 Jun; 63(Pt 3):505-9. PubMed ID: 17507764.
    Abstract:
    The structure of L-ornithine hydrochloride, C(5)H(13)N(2)O2+Cl(-), has been redetermined at 100 K by single-crystal X-ray diffraction within a project that aims to generate accurate bond-distance restraints for the invariom refinement of proteins. The high-resolution data were subject to an invariom and a multipole refinement, and the resulting electron densities on a grid were compared. Improvements in the conventional R factor obtained by multipole modelling were smaller than in other structures containing solely the elements CHNO owing to Cl core scattering. Cruickshank's diffraction-component precision index and Stevens & Coppens suitability factor are discussed.
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