CheckCIF-PLAT091-099

PLAT091 Type_1 Test for 'No-wavelength given'

No Wavelength specification found in the CIF.

(http://journals.iucr.org/services/cif/checking/PLAT091.html)

警告原因：CIF中未给出衍射波长。

解决策略：一般为误删，在ins中给出正确波长后重新精修生成CIF文件即可。

PLAT092 Type_4 Test for wavelength type [Cu,Ga,Mo,Ag]

The wavelength, specified in the CIF, is not CuKa = 1.5418A, GaKa = 1.3414A, MoKa = 0.71073A, AgKa = 0.56086A or InKa = 0.51359A radiation within a tolerance of 0.0005A.  Valid exceptions are Neutron and Synchrotron data.

(http://journals.iucr.org/services/cif/checking/PLAT092.html)

警告原因：衍射波长与光源不一致。

解决策略：一般为误更改，在ins中给出正确波长后重新精修生成CIF文件即可。

PLAT093 Type_1 Test for inconsistency 'mixed' versus 'no refined H positions'

The 'mixed' type Hydrogen atom refinement is reported (SHELXL-97 default). However, no Hydrogen atoms with freely refined positions are found in the CIF. Likely, the value 'constr' or 'refU' for '_refine_ls_hydrogen_treatment' will be more appropriate (e.g. when all Hydrogen atoms have been refined in the riding mode on their carrier atom).

(http://journals.iucr.org/services/cif/checking/PLAT093.html)

例：PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed

警告原因：氢原子的位置没有误差，但是氢精修方式报告为Mixed。

解决策略：当氢原子全部按限定精修，氢原子位置是通过计算的，没有误差。将CIF中“_refine_ls_hydrogen_treatment”项修改为“constr”。若结构中没有氢原子，则该项填写“?”。

PLAT094 Type_2 Test for maximum/minimum residual density ratio

The ratio of the maximum and minimum residual density excursions is unusual. This might indicate unaccounted for twinning or missing atoms (e.g. associated with disordered solvent).

(http://journals.iucr.org/services/cif/checking/PLAT094.html)

警告原因：最大最小峰重比不正常，可能为某些原子未指认或者孪晶。

解决策略：Q峰游离检查是否有原子未指认，Q峰如果在轻原子周围检查是否可以无序处理；在重原子周围需要重新吸收校正或者收集数据。使用Shel 999 0.84切去部分高角度点可缓解此警告。最后检查是否数据足够好，是否存在栾晶。

PLAT095 Type_1 Test for residual density maximum given [0,1]

No residual electron density maximum given in CIF.

(http://journals.iucr.org/services/cif/checking/PLAT095.html)

警告原因：CIF文件中未给出最大峰重。

解决策略：一般为误删，重新精修生成CIF文件即可。

PLAT096 Type_1 Test for residual density minimum given [0,1]

No residual electron density minimum given in CIF.

(http://journals.iucr.org/services/cif/checking/PLAT096.html)

警告原因：CIF文件中未给出最小峰重。

解决策略：一般为误删，重新精修生成CIF文件即可。

PLAT097 Type_2 Test maximum residual density (Reported)

A residual density maximum larger than expected is reported. This might be caused by residual absorption artefacts, unaccounted for twinning, disorder, wrongly assigned atom types, missing hydrogen atoms and other model errors.

(http://journals.iucr.org/services/cif/checking/PLAT097.html)

例：PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 0.98 eA-3

警告原因：最大峰重远高预期，可能为赝像、某些原子未指认、孪晶或者其他模型错误。

解决策略：Q峰游离检查是否有原子未指认，Q峰如果在轻原子周围检查是否可以无序处理，在重原子周围需要重新吸收校正或者收集数据。使用Shel 999 0.84切去部分高角度点可缓解此警告。最后检查是否数据足够好，是否存在栾晶。残余峰大，有可能是鬼影，也有可能是原子定错等模型错误。如果能有其他测试证明，说明一下通过审稿应该没问题。

PLAT098 Type_2 Test for minimum residual density (Reported)

A residual density minimum larger than expected is reported. This might be caused by residual absorption artefacts, disorder, wrongly assigned atom types and other model errors.

(http://journals.iucr.org/services/cif/checking/PLAT098.html)

警告原因：最小峰重远高预期，可能为赝像、某些原子未指认、孪晶或者其他模型错误。

解决策略：Q峰游离检查是否有原子未指认，Q峰如果在轻原子周围检查是否可以无序处理，在重原子周围需要重新吸收校正或者收集数据。使用Shel 999 0.84切去部分高角度点可缓解此警告。最后检查是否数据足够好，是否存在栾晶。

PLAT099 Type_1 Test for minimum residual density greater zero [0, 1]

Likely interchanged maximum and minimum values. Alternatively, the minimum residual density has the (unlikely) value zero.

(http://journals.iucr.org/services/cif/checking/PLAT099.html)

警告原因：最小峰重不为负值。

解决策略：最大最小峰重值可能写反，重新精修生成CIF文件即可。