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agou8888新蟲 (小有名氣)
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[交流]
【求助】關于A級警告:PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOI 已有4人參與
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有個晶體platon檢查出現A級別警告: PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 250.00 A**3 可確定無殘余未指認溶劑分子。記得以前看過一篇文獻對這個A級警告解釋為:結晶過程中溶劑分子失去,但是這句話具體怎么說不記得了,忘xdjm知道的告訴我。 |
新蟲 (初入文壇)
木蟲 (正式寫手)
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原話是這么說的: Crystal structures in general do not contain large solvent accessible voids in the lattice. Most structures loose their long-range ordening when solvent molecules leave the crystal. Only when the remaining network is strongly bonded (e.g. zeolites and some hydrogen bonded networks) the crystal structure may survive. Residual voids in a structure may indicate the omission of (disordered) density from the model. Disordered density may go undetected when smeared since peak search programs are not designed to locate maxima on density ridges. The presence or absence of residual density in the void may be veryfied on a printed/plotted difference Fourier map or with PLATON/SQUEEZE. Voids of 40 Ang**3 may accommodate H2O. Small molecules such as Tetrahydro Furane have typical volumes in the 100 to 200 Ang**3 range. 見: http://www.chem.gla.ac.uk/~louis/software/wingx//hlp/cif117.htm 打開后拉到最下面. |
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