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Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data

Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials 72(Part 5): 738-743

ISSN/ISBN: 2052-5192

PMID: 27698315

DOI: 10.1107/s2052520616011690

The structure of benzene:ethane co-crystal at 90 K is refined with anisotropic displacement parameters without geometric restraints from high-resolution synchrotron X-ray powder diffraction (XRPD) data using the derivative difference method (DDM) with properly chosen weighting schemes. The average C-C bond precision achieved is 0.005 Å and the H-atom positions in ethane are refined independently. A new DDM weighting scheme is introduced that compensates for big distortions of experimental data. The results are compared with density functional theory (DFT) calculations reported by Maynard-Casely et al. [(2016). IUCrJ, 3, 192-199] where a rigid-body Rietveld refinement was also applied to the same dataset due to severe distortions of the powder pattern attributable to experimental peculiarities. For the crystal structure of 2-aminopyridinium fumarate-fumaric acid formerly refined applying 77 geometric restraints by Dong et al. [(2013). Acta Cryst. C69, 896-900], an unrestrained DDM refinement using the same XRPD pattern surprisingly gave two times narrower dispersion of interatomic distances.

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Accession: 057122561

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