Expo
EXPO2014 is the evolution of EXPO2009 [Altomare et al., J. Appl. Crystallog. (2009), 42, 1197-1202. doi:10.1107/S0021889809042915].
EXPO2014 can solve crystal structures from micro- and nanocrystalline powder diffraction data by using reciprocal as well as real space methods. It is able to carry out the full pathway of the solution process: determination of cell parameters, space group identification, extraction of diffraction integrated intensities, structure solution by Direct Methods, structure solution by Simulated Annealing, Rietveld refinement. With respect to previous versions, EXPO2014 has been enriched with innovative powerful methodological, computational and graphical tools for enhancing the structure solution process and making it usable also by a non-expert in crystallography. Among new approaches:
• ALLTRIALS for automatically processing more phasing sets.
• Covariance principle-based completion method (COVMAP) for structure model optimization.
• Methods of structure model optimization (RBM for organic and metallorganic compounds, FOURIER RECYCLING for inorganic compounds).
• RAndom Model-based Method (RAMM) for structure solution by calculation in reciprocal and real spaces
• Simulated Annealing and Hybrid Big Bang-Big Crunch for structure solution in the real space.
• Parallel Simulated Annealing.
EXPO2014 is supported by a very user-friendly graphical interface.
RESEARCH AREA
KEYWORDS
Software Reference:
Altomare, A., Cuocci, C., Giacovazzo, C., Moliterni, A. Rizzi, R., Corriero, N. and Falcicchio, A.
EXPO2013: a kit of tools for phasing crystal structures from powder data
J. Appl. Crystallog. (2013). 46, 1231-1235; doi: 10.1107/S0021889813013113.
EXPO2014 was applied and cited in:
Nobile M., Maiorano C., Infante V. et al. “Colloidal Bismuth Chalcohalide Nanocrystals” (2022) Angew. Chem. Int. Ed., e202201747. doi: 10.1002/anie.202201747
Qian L.X., Yao L., Liu Y. P. et al. “Hydrothermal Synthesis and Structures of Unknown Intermediate Phase Zn(HCO3)2.H2O Nanoflakes and Final ZnO Nanorods” (2022), Inorg. Chem., 61, 2669-267. doi: 10.1021/acs.inorgchem.1c03810
Zhao J.F., Wang X., Shen X. et al. “Magnetic Ordering and Structural Transition in the Ordered Double-Perovskite Pb2NiMoO6” (2022) Chem. Mater. 34, 97-106. doi: 10.1021/acs.chemmater.1c02826
Wakazaki S., Liu Q.M., Jalem R. et al. “High-Pressure Synthesis and Lithium-Ion Conduction of Li4OBr2 Derivatives with a Layered Inverse-Perovskite Structure” (2021) Chem. Mater. 33, 9194-9201. doi: 10.1021/acs.chemmater.1c02713
Kaduk J.A., Tanis A., Tovar A. et al. “Crystal structure of ivermectin hemihydrate ethanolate, (C48H74O14)(H2O)(0.5)(C2H5OH)(0.82) (2021)”, Powder Diffr. 36, 247-256. doi: 10.1017/S0885715621000488
