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sumwindy

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[交流] 求助一个A级错误

PLAT601 Type_2 Test for (Unreported) solvent accessible voids
--------------------------------------------------------------------------------

Crystal structures in general do not contain large solvent accessible voids
in the lattice. Most structures lose their long-range ordering 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
Tetrahydrofuran have typical volumes in the 100 to 200 Ang**3 range.
This test reports the volume of the largest solvent accessible void in the
structure.
A paper reporting a crystal structure with a significant solvent accessible
void should at the least discuss the issue.

这个该如何修啊？

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