Title

Establishing Accurate High-Resolution Crystal Structures In The Absence Of Diffraction Data And Single Crystals - An Nmr Approach

Abstract

Predicting accurate crystal structures from theoretical consideration has proven to be remarkably challenging. Although significant progress has been made and numerous approaches have now been investigated, selection of the correct structure as the first choice in blind studies is still rarely achieved. Here a process is described that consistently identifies the correct structure from the myriad candidates created from typical crystal structure prediction software. This approach relies on 13C solid-state NMR data and a secondary refinement process that includes lattice fields. Four structures are considered, and in all cases the correct structure is selected as the first choice and the only statistically feasible candidate. Data from 13C chemical shift tensor principal values are found to provide better selectivity, but 13C isotropic shifts also consistently identify the correct structure. This process involves only experimental NMR data and computer-generated structures, yet the structures created appear to rival the accuracy of structures derived from single crystal diffraction methods including single crystal neutron diffraction. © 2013 American Chemical Society.

Publication Date

12-4-2013

Publication Title

Crystal Growth and Design

Volume

13

Issue

12

Number of Pages

5391-5396

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1021/cg401294k

Socpus ID

84889842296 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84889842296

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