PLAT321 Type_2 Hybridisation Problem on C in solvent/ion

The test attempts to assign one of three hybridisations to C atoms in solven/anion: sp, sp2 or sp3 on the basis of the angles around C. In this way missing H atoms or too many H-atoms on a carbon atom should be detected.

此檢查試圖根據(jù)C周圍的角度來指認主要殘基中C原子的三種雜化方式之一：sp、sp2或sp3。如此便可檢測到碳原子上缺少氫原子或存在過多氫原子。

(http://journals.iucr.org/services/cif/checking/PLAT321.html)

警告原因：結(jié)構(gòu)中溶劑/離子中某個(或某些)碳原子上氫原子缺少或過多。

解決策略：刪除這些存在問題的碳原子上的氫原子并對其進行重新加氫。

PLAT322 Type_2 Hybridisation Problem on non-C in main residue(s)

The test attempts to assign one of three hybridisations to a non-C atom in the main residue: sp, sp2 or sp3 on the basis of the angles around the non-C atom. In this way, missing H atoms or too many H-atoms should be detected.

此檢查試圖根據(jù)非碳原子周圍的角度來指認主要殘基中非碳原子的三種雜化方式之一：sp、sp2或sp3。如此便可檢測到此類原子上的氫原子是缺失或過多。

(http://journals.iucr.org/services/cif/checking/PLAT322.html)

警告原因：結(jié)構(gòu)中某個(或某些)非碳原子上氫原子缺少或過多。

解決策略：刪除這些存在問題的非碳原子上的氫原子并對其進行重新加氫。

PLAT323 Type_2 Hybridisation Problem on non-C in Solvent/Ion

The test attempts to assign one of three hybridisations to a non-C atom in the solvent/anion: sp, sp2 or sp3 on the basis of the angles around the non-C atom. In this way, missing H atoms or too many H-atoms should be detected.

此檢查試圖根據(jù)非碳原子周圍的角度來指認主要殘基中非碳原子的三種雜化方式之一：sp、sp2或sp3。如此便可檢測到此類原子上的氫原子是缺失或過多。

(http://journals.iucr.org/services/cif/checking/PLAT323.html)

警告原因：結(jié)構(gòu)中溶劑/離子某個(或某些)非碳原子上氫原子缺少或過多。

解決策略：刪除這些存在問題的非碳原子上的氫原子并對其進行重新加氫。

PLAT324 Type_2 Check for possibly missing H on coordinating X-N-X in main residue

Check for possibly missing Hydrogen atom on Nitrogen coordinating to a metal in the main residue.

檢查主殘基中與金屬配位的氮上是否可能缺少氫原子。

(http://journals.iucr.org/services/cif/checking/PLAT324.html)

警告原因：結(jié)構(gòu)中與金屬配位的氮上的氫原子可能加錯。

解決策略：仔細檢查該氮原子上的氫原子是否加錯，否則需要給出合理解釋。

PLAT325 Type_2 Check for possibly missing H on coordinating X-N-X in solvent/anion

Check for possibly missing Hydrogen atom on Nitrogen coordinating to a metal in the solvent/anion.

檢查主殘基中與金屬配位的氮上是否可能缺少氫原子。

(http://journals.iucr.org/services/cif/checking/PLAT325.html)

警告原因：結(jié)構(gòu)中溶劑/陰離子中與金屬配位的氮上的氫原子可能加錯。

解決策略：仔細檢查該氮原子上的氫原子是否加錯，否則需要給出合理解釋。

PLAT326 Type_2 Check for possibly missing H on potentially sp3 Carbon

Check for possibly missing Hydrogen atom on Carbon with sp3-like geometry in the main residue.

檢查主殘基中sp3類似構(gòu)型的碳上是否可能缺少氫原子。

(http://journals.iucr.org/services/cif/checking/PLAT326.html)

例：PLAT326_ALERT_2_B Possible Missing H on sp3? Carbon .............. C4

警告原因：C4上未加氫。

解決策略：給C4上加氫即可。

PLAT327 Type_2

Check for possibly missing Hydrogen atom on Carbon with sp3-like geometry in the solvent/anion.

檢查溶劑/陰離子中sp3類似構(gòu)型的碳上是否可能缺少氫原子。

(http://journals.iucr.org/services/cif/checking/PLAT327.html)

警告原因：結(jié)構(gòu)中某個(或某些)碳原子上未加氫。

解決策略：仔細檢查這些碳原子的構(gòu)型，并對其正確加氫。

PLAT328 Type_4 Check for a possibly missing H on potentially sp3 Phosphorus

Check for a possibly missing Hydrogen atom on Phosphorus with sp3-like geometry.

檢查sp3類似構(gòu)型的磷上是否可能缺少氫原子。

(http://journals.iucr.org/services/cif/checking/PLAT328.html)

警告原因：結(jié)構(gòu)中某個(或某些)磷原子上未加氫。

解決策略：仔細檢查這些磷原子的構(gòu)型，并對其正確加氫。

PLAT329 Type_4 Check for unclear Carbon Atom Hybridisation

The hybridisation of this carbon atom could not be established from the number of substituents and their geometry. Check for missing hydrogen atoms and/or poor geometry.

此碳原子的雜化方式無法由其取代基數(shù)量和幾何結(jié)構(gòu)來確定。檢查是否缺失氫原子和/或幾何構(gòu)型不佳。

(http://journals.iucr.org/services/cif/checking/PLAT329.html)

警告原因：模型中(部分)結(jié)構(gòu)變形嚴重。

解決策略：檢查是否原子指認錯誤，是否空間群定錯，是否數(shù)據(jù)質(zhì)量太差。否則可采用適當距離限制命令對有問題的鍵進行限制。若無法解決，則需要給出合理解釋。

PLAT330 Type_2 Check Average Phenyl C-C

The standard average C-C bond distance in a phenyl ring is 1.395 Angstrom. The actual average ring distance may be larger than expected due to systematic errors in the cell dimensions (e.g. use of incorrect wavelength value for the determination of the cell parameters).

(http://journals.iucr.org/services/cif/checking/PLAT330.html)

例：PLAT330_ALERT_2_A Large Average Phenyl C-C Dist. C23-C35 1.44 Ang

警告原因：苯環(huán)上的C23-C35鍵鍵長太長。

解決策略：可能存在無序的結(jié)構(gòu)，或者本身晶體質(zhì)量不好，可以試試限制一下苯環(huán)的鍵長(DFIX)，或者做無序處理。