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CheckCIF-PLAT193-203

2020-05-11 07:33 作者:DJ_Tokyo  | 我要投稿

PLAT193 Type_1 Test for consistency of cell & diffraction temperatures

The reported _cell_measurement_temperature deviates from the reported _diffrn_ambient_temperature values.

所报告的_cell_measurement_temperature值偏离所报道的_diffrn_ambient_temperature值。

(http://journals.iucr.org/services/cif/checking/PLAT193.html)

警告原因:CIF中_cell_measurement_temperature和_diffrn_ambient_temperature相差较大。

解决策略:根据实际情况将其改正即可。

PLAT197 Type_1 Test for specification of unitcell measurement temperature

Please specify the temperature (Kelvin) at which the unit-cell was determined.

请指定单胞测定的温度(开尔文)。

(http://journals.iucr.org/services/cif/checking/PLAT197.html)

警告原因:未给出晶胞测定的温度。

解决策略:根据实际情况在CIF中_cell_measurement_temperature填上即可。

PLAT198 Type_1 Test for specification of Datacollection temperature

Please specify the temperature (Kelvin) at which the intensity data were collected.

请指定强度数据测定的温度(开尔文)。

(http://journals.iucr.org/services/cif/checking/PLAT198.html)

警告原因:未给出强度数据测定的温度。

解决策略:根据实际情况在CIF中_diffrn_ambient_temperature填上即可。

PLAT199 Type_1 Test for SHELXL Roomtemperature Default (Cell)

The cell determination temperature is set in the CIF by default by SHELXL97 to 293 K when the TEMP instruction is not used. The actual temperature is likely either slightly or significantly (in case of a low temperature data collection) different.

当未使用TEMP命令时,CIF中晶胞测定的温度由SHELXL97设定为默认值293K。实际温度可能略有不同,也可能显著不同(在低温进行数据收集的情况下)。

(http://journals.iucr.org/services/cif/checking/PLAT199.html)

警告原因:晶胞测定的温度为SHELXL指定的室温默认值。

解决策略:检查是否与实际情况相符,否则根据实际情况在CIF中_cell_measurement_temperature改正即可。

PLAT200 Type_1 Test for SHELXL Roomtemperature Default (Datacollection)

The data collection temperature is set in the CIF by default by SHELXL97 to 293 K if the TEMP instruction is not used. The actual temperature is likely either slightly or significantly (for a low temperature data collection) different.

当未使用TEMP命令时,CIF中数据收集的温度由SHELXL97设定为默认值293K。实际温度可能略有不同,也可能显著不同(在低温进行数据收集的情况下)。

(http://journals.iucr.org/services/cif/checking/PLAT200.html)

警告原因:数据收集的温度为SHELXL指定的室温默认值。

解决策略:检查是否与实际情况相符,否则根据实际情况在CIF中_diffrn_ambient_temperature改正即可。

PLAT201 Type_2 Test for isotropic non-H atoms in main residue(s)

This test reports on non-hydrogen atoms that were refined with isotropic displacement parameters only in the main residue. Such a practice is unusual by modern standards and only needed for minor disorder modelling.

(http://journals.iucr.org/services/cif/checking/PLAT201.html)

警告原因:部分非氢原子没有进行各向异性精修。

解决策略:将所有原子进行各向异性精修并重新生成CIF文件,否则需要给出合理解释。

PLAT202 Type_3 Test for isotropic non-H atoms in anion ? or solvent ?

This test reports on isotropically refined atoms in small moieties (usually anions or solvent).

此检查报告小部分(通常为阴离子或溶剂)中各向同性精修的原子。

(http://journals.iucr.org/services/cif/checking/PLAT202.html)

警告原因:部分非氢原子没有进行各向异性精修。

解决策略:将所有原子进行各向异性精修并重新生成CIF文件,否则需要给出合理解释。

PLAT203 Type_2 Test for negative non-Hydrogen U(iso)

Isotropic U(iso) values are expected to have a positive value.

(http://journals.iucr.org/services/cif/checking/PLAT203.html)

例:PLAT203_ALERT_2_A Negative Isotropic ADP for O3 ........ -0.010 Report

警告原因:O3原子温度因子为负值。

解决策略:如果仅是个别原子不正常,检查原子类型是否定错,是否需要无序处理,或采用delu或者isor限制精修;如果整体温度因子不正常,检查数据质量是否足够高,或者定错空间群。


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