A study of the 8466 structures reported in Inorganica Chimica Acta: 52 space group changes and their chemical consequences

Inorganica Chimica Acta(2005)

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摘要
During a single crystal structure determination some symmetry elements may go unrecognized. For example, the molecule reported in figure clearly shows a ternary axis that was lost during the X-ray study. The omission of symmetry elements (especially the centre of symmetry) results in poor molecular geometry, but sometimes more hidden errors (as false polymorphism) may be introduced. For these reasons, the structure results should be validated for missed higher symmetry before publication using appropriate programs as MISSYM, CHECKCIF or PLATON.
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关键词
structure factor
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