CheckCIF-PLAT311-320

PLAT311 Type_2 Test for isolated Disordered Oxygen Atoms

This test reports on oxygen atoms (not full weight) that are not within bonding distance to any other atom in the structure. A common reason may be that no hydrogen atoms are given for a water molecule.

(http://journals.iucr.org/services/cif/checking/PLAT311.html)

警告原因：存在游离的无序氧原子。

解决策略：一般都是游离的水分子，有合理解释即可。

PLAT312 Type_2 Test for C=O-H

Strange C-O-H geometry with C-O < 1.25 Angstrom detected. Misplaced H-Atom ?

检测到C-O键键长小于1.25 Å的奇怪C-O-H几何构型。氢原子位置错了？

(http://journals.iucr.org/services/cif/checking/PLAT312.html)

警告原因：键长小于1.25 Å的C-O结构中氧原子上存在氢原子。

解决策略：检查是否加错氢原子，否则需要给出合理解释。

PLAT313 Type_2 Test for O with three covalent bonds

Oxygen atom with three covalent bonds detected. Check for correct atom type assignment (e.g. N rather than O)

Note: Exceptions are H3O+ (Oximium or Hydroxonium) and H5O2+ (Hydronium or aqua-hydroxonium) species.

检测到有三个共价键的氧原子。检查是否指认正确原子类型(例如是N而不是O)。

注意： H3O+ (Oximium or Hydroxonium)和H5O2+ (Hydronium or aqua-hydroxonium)除外。

(http://journals.iucr.org/services/cif/checking/PLAT313.html)

警告原因：结构中存在具有三个共价键的氧原子。

解决策略：检查是否原子类型定错，否则需要给出合理解释。

PLAT314 Type_2 Test for Metal-O-H angle of H2O

A water molecule coordinated to a metal is detected with an unusually small value of the Metal-Oxygen-Hydrogen Angle.

检测到与金属配位的水分子，其M-O-H角异常小。

(http://journals.iucr.org/services/cif/checking/PLAT314.html)

警告原因：结构中存在金属配位的水分子，但其M-O-H角异常小。

解决策略：检查是否该氧原子上氢原子加错(方向不对)，有则改之，否则需要给出合理解释。

PLAT315 Type_2 Test for single bonded Carbon atom

Check for missing H-atoms.

检查缺失的氢原子。

(http://journals.iucr.org/services/cif/checking/PLAT315.html)

警告原因：结构中存在只有一根键的碳原子。

解决策略：检查是否忘记加氢，否则需要给出合理解释。

PLAT316 Type_2 Check for too many H's on C in C=N bond in main residue(s)

An sp3 hybridized C was detected as part of a C=N moiety. Only one attached H atom in sp2 configuration is expected and not two. In SHELXL terms this corresponds with an erroneous AFIX 23 rather than an AFIX 43 type of H atom position generation and refinement.

检测到sp3杂化的碳作为C=N的一部分。C=N中sp2构型的碳只连接一个氢原子，而不是两个。在SHELXL术语中，这对应于采用了错误的AFIX 23，而不是AFIX 43类型的氢原子位置生成和精修。

(http://journals.iucr.org/services/cif/checking/PLAT316.html)

警告原因：C=N结构碳原子氢原子加错。

解决策略：删除该碳原子上的氢原子，重新加氢。

PLAT317 Type_2 Check for too many H's on C in C=N bond in Solvent/Ion (s)

An sp3 hybridized C was detected as part of a C=N moiety. Only one attached H atom in sp2 configuration is expected and not two. In SHELXL terms this corresponds with an erroneous AFIX 23 rather than an AFIX 43 type of H atom position generation and refinement.

检测到sp3杂化的碳作为C=N的一部分。C=N中sp2构型的碳只连接一个氢原子，而不是两个。在SHELXL术语中，这对应于采用了错误的AFIX 23，而不是AFIX 43类型的氢原子位置生成和精修。

(http://journals.iucr.org/services/cif/checking/PLAT317.html)

警告原因：溶剂/离子C=N结构碳原子上氢原子加错。

解决策略：删除该碳原子上的氢原子，重新加氢。

PLAT318 Type_2 Hybridisation Problem on N in main residue(s)

The test attempts to assign one of three hybridisations to N atoms in main residue: sp, sp2 or sp3 on the basis of the angles around N. This ALERT may indicate a mis-assigned H atom position (e.g. an atom placed in a sp2 position instead of sp3).

此检查试图根据N周围的角度来指认主要残基中N原子的三种杂化方式之一：sp、sp2或sp3。此警告可能表明氢原子位置指认错误(例如将一个原子置于sp2位置而非sp3位置)。

(http://journals.iucr.org/services/cif/checking/PLAT318.html)

警告原因：结构中氮原子上氢原子加错。

解决策略：删除该碳原子上的氢原子，重新加氢。

PLAT319 Type_2 Hybridisation Problem on N in solvent/ion

The test attempts to assign one of three hybridisations to N atoms in main residue: sp, sp2 or sp3 on the basis of the angles around N. This ALERT may indicate a mis-assigned H atom position (e.g. an atom placed in a sp2 position instead of sp3).

此检查试图根据N周围的角度来指认主要残基中N原子的三种杂化方式之一：sp、sp2或sp3。此警告可能表明氢原子位置指认错误(例如将一个原子置于sp2位置而非sp3位置)。

(http://journals.iucr.org/services/cif/checking/PLAT319.html)

警告原因：结构中溶剂/离子氮原子上氢原子加错。

解决策略：删除该碳原子上的氢原子，重新加氢。

PLAT320 Type_2 Hybridisation Problem on C in main residue(s)

The test attempts to assign one of three hybridisations to C atoms in main residue: 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/PLAT320.html)

警告原因：结构中某个(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。