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中未給出衍射波長(zhǎng)。

解決策略：一般為誤刪，在ins中給出正確波長(zhǎng)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：衍射波長(zhǎng)與光源不一致。

解決策略：一般為誤更改，在ins中給出正確波長(zhǎng)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：氫原子的位置沒有誤差，但是氫精修方式報(bào)告為Mixed。

解決策略：當(dāng)氫原子全部按限定精修，氫原子位置是通過(guò)計(jì)算的，沒有誤差。將CIF中“_refine_ls_hydrogen_treatment”項(xiàng)修改為“constr”。若結(jié)構(gòu)中沒有氫原子，則該項(xiàng)填寫“?”。

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，可能為某些原子未指認(rèn)或者孿晶。

解決策略：Q峰游離檢查是否有原子未指認(rèn)，Q峰如果在輕原子周圍檢查是否可以無(wú)序處理；在重原子周圍需要重新吸收校正或者收集數(shù)據(jù)。使用Shel 999 0.84切去部分高角度點(diǎn)可緩解此警告。最后檢查是否數(shù)據(jù)足夠好，是否存在欒晶。

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文件中未給出最大峰重。

解決策略：一般為誤刪，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文件中未給出最小峰重。

解決策略：一般為誤刪，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：最大峰重遠(yuǎn)高預(yù)期，可能為贗像、某些原子未指認(rèn)、孿晶或者其他模型錯(cuò)誤。

解決策略：Q峰游離檢查是否有原子未指認(rèn)，Q峰如果在輕原子周圍檢查是否可以無(wú)序處理，在重原子周圍需要重新吸收校正或者收集數(shù)據(jù)。使用Shel 999 0.84切去部分高角度點(diǎn)可緩解此警告。最后檢查是否數(shù)據(jù)足夠好，是否存在欒晶。殘余峰大，有可能是鬼影，也有可能是原子定錯(cuò)等模型錯(cuò)誤。如果能有其他測(cè)試證明，說(shuō)明一下通過(guò)審稿應(yīng)該沒問(wèn)題。

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：最小峰重遠(yuǎn)高預(yù)期，可能為贗像、某些原子未指認(rèn)、孿晶或者其他模型錯(cuò)誤。

解決策略：Q峰游離檢查是否有原子未指認(rèn)，Q峰如果在輕原子周圍檢查是否可以無(wú)序處理，在重原子周圍需要重新吸收校正或者收集數(shù)據(jù)。使用Shel 999 0.84切去部分高角度點(diǎn)可緩解此警告。最后檢查是否數(shù)據(jù)足夠好，是否存在欒晶。

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：最小峰重不為負(fù)值。

解決策略：最大最小峰重值可能寫反，重新精修生成CIF文件即可。