Refinement results for analytic non-spherical scattering factor calculation by direct partitioning of tailor-made wavefunctions using density fitting

Zenodo (CERN European Organization for Nuclear Research)

Abstract

This dataset contains refined structure cifs, scattering factors and CheckCif results used in the publication "Analytic non-spherical scattering factor calculation by direct partitioning of tailor-made wavefunctions using density fitting". Datasets contained include IAM, HAR and RI refined models for the following molecules:1,2,4-Triazole (TRZ), Urea phosphoric acid (UPA), 3,5-Dinitrobenzoic acid (DBA), Dicarbonyl-dihydrido bis(TPP) iron(II) (Fe(TPP)) and Methylene-(dppm)-dibromo-di-gold ((dppm)Au)

Authors 2

1. Florian Kleemiss Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

   Olexsys GmbH

2. Lukas Manuel Seifert Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University