CheckCIF-PLAT321-330

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.

此检查试图根据C周围的角度来指认主要残基中C原子的三种杂化方式之一：sp、sp2或sp3。如此便可检测到碳原子上缺少氢原子或存在过多氢原子。

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

警告原因：结构中溶剂/离子中某个(或某些)碳原子上氢原子缺少或过多。

解决策略：删除这些存在问题的碳原子上的氢原子并对其进行重新加氢。

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.

此检查试图根据非碳原子周围的角度来指认主要残基中非碳原子的三种杂化方式之一：sp、sp2或sp3。如此便可检测到此类原子上的氢原子是缺失或过多。

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

警告原因：结构中某个(或某些)非碳原子上氢原子缺少或过多。

解决策略：删除这些存在问题的非碳原子上的氢原子并对其进行重新加氢。

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.

此检查试图根据非碳原子周围的角度来指认主要残基中非碳原子的三种杂化方式之一：sp、sp2或sp3。如此便可检测到此类原子上的氢原子是缺失或过多。

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

警告原因：结构中溶剂/离子某个(或某些)非碳原子上氢原子缺少或过多。

解决策略：删除这些存在问题的非碳原子上的氢原子并对其进行重新加氢。

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.

检查主残基中与金属配位的氮上是否可能缺少氢原子。

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

警告原因：结构中与金属配位的氮上的氢原子可能加错。

解决策略：仔细检查该氮原子上的氢原子是否加错，否则需要给出合理解释。

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.

检查主残基中与金属配位的氮上是否可能缺少氢原子。

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

警告原因：结构中溶剂/阴离子中与金属配位的氮上的氢原子可能加错。

解决策略：仔细检查该氮原子上的氢原子是否加错，否则需要给出合理解释。

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.

检查主残基中sp3类似构型的碳上是否可能缺少氢原子。

(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上未加氢。

解决策略：给C4上加氢即可。

PLAT327 Type_2

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

检查溶剂/阴离子中sp3类似构型的碳上是否可能缺少氢原子。

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

警告原因：结构中某个(或某些)碳原子上未加氢。

解决策略：仔细检查这些碳原子的构型，并对其正确加氢。

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.

检查sp3类似构型的磷上是否可能缺少氢原子。

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

警告原因：结构中某个(或某些)磷原子上未加氢。

解决策略：仔细检查这些磷原子的构型，并对其正确加氢。

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.

此碳原子的杂化方式无法由其取代基数量和几何结构来确定。检查是否缺失氢原子和/或几何构型不佳。

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

警告原因：模型中(部分)结构变形严重。

解决策略：检查是否原子指认错误，是否空间群定错，是否数据质量太差。否则可采用适当距离限制命令对有问题的键进行限制。若无法解决，则需要给出合理解释。

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：苯环上的C23-C35键键长太长。

解决策略：可能存在无序的结构，或者本身晶体质量不好，可以试试限制一下苯环的键长(DFIX)，或者做无序处理。