PLAT193 Type_1 Test for consistency of cell & diffraction temperatures

The reported _cell_measurement_temperature deviates from the reported _diffrn_ambient_temperature values.

所報(bào)告的_cell_measurement_temperature值偏離所報(bào)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相差較大。

解決策略：根據(jù)實(shí)際情況將其改正即可。

PLAT197 Type_1 Test for specification of unitcell measurement temperature

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

請(qǐng)指定單胞測定的溫度(開爾文)。

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

警告原因：未給出晶胞測定的溫度。

解決策略：根據(jù)實(shí)際情況在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.

請(qǐng)指定強(qiáng)度數(shù)據(jù)測定的溫度(開爾文)。

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

警告原因：未給出強(qiáng)度數(shù)據(jù)測定的溫度。

解決策略：根據(jù)實(shí)際情況在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.

當(dāng)未使用TEMP命令時(shí)，CIF中晶胞測定的溫度由SHELXL97設(shè)定為默認(rèn)值293K。實(shí)際溫度可能略有不同，也可能顯著不同(在低溫進(jìn)行數(shù)據(jù)收集的情況下)。

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

警告原因：晶胞測定的溫度為SHELXL指定的室溫默認(rèn)值。

解決策略：檢查是否與實(shí)際情況相符，否則根據(jù)實(shí)際情況在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.

當(dāng)未使用TEMP命令時(shí)，CIF中數(shù)據(jù)收集的溫度由SHELXL97設(shè)定為默認(rèn)值293K。實(shí)際溫度可能略有不同，也可能顯著不同(在低溫進(jìn)行數(shù)據(jù)收集的情況下)。

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

警告原因：數(shù)據(jù)收集的溫度為SHELXL指定的室溫默認(rèn)值。

解決策略：檢查是否與實(shí)際情況相符，否則根據(jù)實(shí)際情況在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：部分非氫原子沒有進(jìn)行各向異性精修。

解決策略：將所有原子進(jìn)行各向異性精修并重新生成CIF文件，否則需要給出合理解釋。

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).

此檢查報(bào)告小部分(通常為陰離子或溶劑)中各向同性精修的原子。

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

警告原因：部分非氫原子沒有進(jìn)行各向異性精修。

解決策略：將所有原子進(jìn)行各向異性精修并重新生成CIF文件，否則需要給出合理解釋。

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原子溫度因子為負(fù)值。

解決策略：如果僅是個(gè)別原子不正常，檢查原子類型是否定錯(cuò)，是否需要無序處理，或采用delu或者isor限制精修；如果整體溫度因子不正常，檢查數(shù)據(jù)質(zhì)量是否足夠高，或者定錯(cuò)空間群。