AutoChem2.0 – New and Improved Automated Structure DeterminationAlex Griffin, Fraser White, Mathias Meyer, Zoltan Gal Agilent Technologies, 10 Mead Road, Oxford Industrial Park, Yarnton, Oxfordshire, UKHorst Puschmann, OlexSys Ltd, Chemistry Department, Durham University, South Road, Durham, DH1 3LE, UK

Web: www.agilent.com/chem/xrdEmail: xrdapplications@agilent.com

Following the success of Agilent’s AutoChem software, AutoChem2.0 is new and improved for a significantly higher success rate in automated structure determination. Working in real-time while your data collection is running, AutoChem2.0 frequently solves structures with only a small portion of complete data, meaning you can spend more time on new and exciting structures rather than known materials and by-products.

Manual AutoChem AutoChem2.0

Average R1 6.58% 12.52% 6.97%Median R1 4.20% 5.99% 4.94%

New Features•New solution evaluation and structure

completion algorithms

•More solution programs integrated, where installed (SuperFlip, SIR)

•Fourier-type atom assignment

•Multi-space group support

•Can work with or without a supplied chemical formula

•Significantly improved success rate compared to original AutoChem

AutoChem settings window

Structure ManipulationDirect access to Olex2 for manual structure manipulation if required

Report GenerationAutomatic output of a comprehensive report with all experiment and structural details

Success RatesAutoChem2.0 was tested against a database of more than 2500 structures, as deposited in the CSD

Examples of AutoChem2.0 vs AutoChem1.0

•AutoChem2.0 is much more successful at taking structures to completion, accounting for the large improvement in R1 statistics

•AutoChem2.0 consistently outperforms the original AutoChem, with results approaching those of manually solved and deposited structures

•Developed exclusively for Agilent by the authors of OLEX2 (OlexSys & Durham University)

•Fully integrated with CrysAlisPro

•Automatic and concurrent with data collection and data reduction

Light atom structure AutoChem2.0 AutoChem1.0 Manual

R1 5.18% 13.13% 5.17%wR2 14.7% 39.51% 14.64%

•AutoChem1.0 assigned correct atom types but no anisotropic refinement or hydrogen atom placement

•AutoChem2.0 provides results almost identical to manually refined structure

Heavy atom structure (Dysprosium)

AutoChem2.0 AutoChem1.0 Manual

R1 3.77% 6.74% 3.55%wR2 8.99% 18.84% 7.60%

•Autochem2.0 correctly assigned all atoms and finished structure

•The manual improvements were made by omitting three bad reflections

*The database was not filtered for a subset of twinned and disordered structures, resulting in inflated Average R1 values in all 3 cases. The high structure numbers in the chart (right) clearly show the effect of manual intervention on these more problematic structures.

Crystal structure moiety (extended structure is omitted)Crystal structure moiety (extended structure is omitted)