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Then, I strongly recommend to use a modern version of SHELXL (now, version 2018/1 is already available free from G.M.Sheldrick’s website) instead of the museum-piece SHELXL-97. With this, they should generate CIF files with embedded HKL and RES files, which I would need for checking the structures. Please note that the supplied FCF files do not contain nearly as much information as HKL, because they are merged. In those cases where SQUEEZE was used, the HKL should be the original one (i.e. before SQUEEZE and without merging symmetrical equivalents) and the FAB file should be also embedded (which contains solvent-masking corrections). Also, an up-to-date version of PLATON SQUEEZE must be used, available free from A.Spek’s website, and its use must be acknowledged in the Experimental part (at present, even the very existence of solvent- accessible voids is not acknowledged). Latest reference: Spek, A. L. Acta Crystallogr. Sect. C-Struct. Chem. 2015, 71, 9-18. |
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