CheckCIF-PLAT061-070

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给出了“相对校正因子”（relative-correction-factor）。这时Tmax值应为_shelx_estimated_absorpt_T_max值，Tmin为相对校正因子乘以Tmax。

解决策略：加入SIZE命令并精修。修改Tmax值为_shelx_estimated_absorpt_T_max值，Tmin为相对校正因子乘以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：填写的晶体尺寸过大。

解决策略：检查晶体尺寸是否填写有误，否则需给出合理解释。

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中给出的_exptl_correction_T_min比_exptl_correction_T_max大。

解决策略：调换_exptl_correction_T_min和_exptl_correction_T_max项的值。

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：当吸收系数乘以晶体尺寸值偏大时，推荐使用数字吸收校正值。

解决策略：采用数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：程序预测和测得的Tmin和Tmax相等。

解决策略：检查是否是人为输入错误，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：晶体尺寸最大值小于最小值。

解决策略：人为输入错误，手动更正即可。

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：通过CIF计算得到的F000值和给出的不同。

解决策略：在ins文件中，将Z值和分子式正确给出，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：有原子标记缺少数字序数。

解决策略：将类似于'O'标记改成'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：有原子标记重复。

解决策略：将重复标记改正即可。