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- W2524019334 abstract "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. C 69 , 896–900], an unrestrained DDM refinement using the same XRPD pattern surprisingly gave two times narrower dispersion of interatomic distances." @default.
- W2524019334 created "2016-10-07" @default.
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- W2524019334 date "2016-09-29" @default.
- W2524019334 modified "2023-09-27" @default.
- W2524019334 title "Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data" @default.
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- W2524019334 doi "https://doi.org/10.1107/s2052520616011690" @default.
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