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) 2026 Dataset Open access

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Authors: Florian Kleemiss, Lukas M. Seifert
DOI: 10.5281/zenodo.19055104
Cited by: 0

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)

Fields of Study & Subjects

Crystal structures of chemical compounds Advanced Chemical Physics Studies X-ray Diffraction in Crystallography

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
16 March 2026
Language
EN
Document type
Dataset