Structural characterization of zinc and cadmium complexes derived from N-(4-carboxybenzyl)pyridinium: Revisiting the structure of (Cbp)2ZnBr2 and influence of the metal on carboxylate coordination mode

Shlian, Daniel G.; Narvaez, Daymieri; Parkin, Gerard

doi:10.1016/j.poly.2022.116126

Cited by 3 publications

(1 citation statement)

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“…One common symptom of an incorrect atom type is that the bond distances to that atom are incorrect; another is that the displacement parameters for that atom are inexplicably different from those of nearby atoms (Amemiya et al, 2020;Shlian et al, 2023). But other factors can also affect displacement parameters, such as thermal motion, disorder, and an incorrect site-occupancy factor, so that the displacement parameters cannot always indicate the presence of mis-assigned atoms.…”

Section: * Synthesis Of Optically Active 2h-thiopyrano[23-b]quinolone...mentioning

confidence: 99%

Pathological crystal structures

Raymond,

Girolami

2023

Acta Crystallogr C

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Recent decades have seen enormous changes in the technology of crystal structure analysis, but the interpretation of these data still depends on human judgment, and errors are far from uncommon. Although analysing the crystallographic results with available software tools can catch many types of errors, others can be detected only by combining the knowledge of both crystallography and chemistry. We discuss several such examples from the published literature, and for each of them we identify what lessons they teach us. The examples are categorized by the type of error: correct crystallography but incorrect chemistry, wrong identification of atoms, high-symmetry superstructures with included guest molecules, incorrect choice of space group, incorrect choice of unit-cell size, and unresolved problems. These examples are intended to counteract the aura of infallibility that crystal structures sometimes assume and to alert the reader to features to look for in detecting pathological structures.

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Section: * Synthesis Of Optically Active 2h-thiopyrano[23-b]quinolone...mentioning

confidence: 99%