PLAT061 Type_4 RR' Test

see IUCR WEB-Pages

(http://journals.iucr.org/services/cif/checking/PLAT061.html)

PLAT062 Type_4 Rescale Tmin & Tmax

Some (empirical) correction packages (e.g. SADABS) will provide only one 'relative-correction-factor'. In such cases, Tmax should be given as Tmax-expected (as calculated from the crystal dimensions) and Tmin = relative-correction-factor * Tmax.

(http://journals.iucr.org/services/cif/checking/PLAT062.html)

警告原因：部分吸收校正方法只給出了“相對校正因子”（relative-correction-factor）。這時Tmax值應(yīng)為_shelx_estimated_absorpt_T_max值，Tmin為相對校正因子乘以Tmax。

解決策略：加入SIZE命令并精修。修改Tmax值為_shelx_estimated_absorpt_T_max值，Tmin為相對校正因子乘以Tmax。

PLAT063 Type_4 Test for Crystal Size

Alert for crystals with at least one dimension probably too large for the homogeneous part of the X-ray beam when used for datacollection using crystal monochromated radiation. An exception will be datacollection using a beta-filter and a sufficiently large collimator. See also: C. H. Gorbitz (1999), Acta Cryst. B55, 1090-1098.

(http://journals.iucr.org/services/cif/checking/PLAT063.html)

警告原因：填寫的晶體尺寸過大。

解決策略：檢查晶體尺寸是否填寫有誤，否則需給出合理解釋。

PLAT064 Type_1 Test for T(max) .GE. T(min)

Check that the values entered under _exptl_correction_T_min and _exptl_correction_T_max have not been reversed or if there is a typographical error for one of these two items.

(http://journals.iucr.org/services/cif/checking/PLAT064.html)

警告原因：CIF中給出的_exptl_correction_T_min比_exptl_correction_T_max大。

解決策略：調(diào)換_exptl_correction_T_min和_exptl_correction_T_max項的值。

PLAT065 Type_3 Test for applicability of (semi-)empirical abs.corr. [0,1]

For high mu * mid values, numerical absorption correction procedures are recommended (either based on Gaussian integration or analytical) in case of homogeneous beam profiles and crystals small enough to fit within the homogeneous part of the X-ray beam. In case of in-homogeneous beams, a combination of numerical crystal face based correction and multi-scan correction is recommended.

(http://journals.iucr.org/services/cif/checking/PLAT065.html)

警告原因：當(dāng)吸收系數(shù)乘以晶體尺寸值偏大時，推薦使用數(shù)字吸收校正值。

解決策略：采用數(shù)字吸收校正重新校正生成hkl文件。

PLAT066 Type_1 Test whether Predicted and Reported Transmission Ranges are Identical

The predicted and reported transmission ranges are found to be identical which is not to be expected. CIF's generated with SHELXL97 report transmission ranges based on the crystal dimensions supplied on the SIZE card. Those values have nothing to do with the actual corrections for absorption as applied to the data: they just report the EXPECTED range. Some correction packages (e.g. SADABS) will provide only one 'relative-correction-factor'. In such cases, Tmax should be given as Tmax-expected and Tmin = relative-correction-factor * Tmax.

(http://journals.iucr.org/services/cif/checking/PLAT066.html)

警告原因：程序預(yù)測和測得的Tmin和Tmax相等。

解決策略：檢查是否是人為輸入錯誤，并更正。

PLAT067 Type_1 Insure that minimum dimension less max dimension

Minimum an Maximum dimensions are likely exchanged in the CIF.

(http://journals.iucr.org/services/cif/checking/PLAT067.html)

警告原因：晶體尺寸最大值小于最小值。

解決策略：人為輸入錯誤，手動更正即可。

PLAT068 Type_1 Test for F000 Calc/Reported difference

In the ideal case, both data items should have the same value. If not, the reason should be clear. A reason might be the output by SHELXL of population parameters to the CIF with only two decimals.

Note: SHELXL counts the number of electrons in the unit cell. The result will in general be an integer. This is also the number checked for here. The official definition calls for 'The effective number of electrons in the crystal unit cell contributing to F(000)'. It may contain dispersion contributions and is calculated as:

F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^

f~r~ = real part of the scattering factors at theta = 0

f~i~ = imaginary part of the scattering factors at theta = 0

(http://journals.iucr.org/services/cif/checking/PLAT068.html)

警告原因：通過CIF計算得到的F000值和給出的不同。

解決策略：在ins文件中，將Z值和分子式正確給出，再重新精修生CIF文件即可。

PLAT069 Type_1 AtomLabel without Numerical Part

The Acta Crystallographica Notes for Authors requires atom labels tocontain a numerical part. E.g. A label of the type 'O' should be given as 'O1'. This is not necessarily a requirement for other journals.

(http://journals.iucr.org/services/cif/checking/PLAT069.html)

警告原因：有原子標(biāo)記缺少數(shù)字序數(shù)。

解決策略：將類似于'O'標(biāo)記改成'O1'即可。

PLAT070 Type_1 Test for duplicate labels

The CIF contains duplicate labels posing interpretation problems for PLATON/CHECK. Derived geometry ALERTS may have their origin in this problem.

(http://journals.iucr.org/services/cif/checking/PLAT070.html)

警告原因：有原子標(biāo)記重復(fù)。

解決策略：將重復(fù)標(biāo)記改正即可。