checkCIF-警告条目组成

checkCIF中的警告条目组成如下：

 

test-name_ALERT_alert-type_alert-level description text

测试名称_警告_警告类型_警告等级 描述文本

 

例如下图所示的一个checkCIF报告：

其中测试名称以PLAT开头的测试项目，以三位数nxx标记，并根据n的数值被分为十组[1]：

0xx: this range concerns data completeness, consistency and quality tests.

    此类警告主要涉及数据完整度、一致性及质量测试。

1xx: tests addressing unit-cell and space-group symmetry issues.

    此类警告检测单胞与空间群的对称性问题。

2xx: issues related to (an)isotropic displacement parameters.

    此类警告检测与各项同性/异性位移参数相关的问题。

3xx: tests and reports on intramolecular issues.

    此类警告检测与报告分子内问题

4xx: tests and reports on intermolecular issues.

    此类警告检测与报告分子间问题。

5xx: coordination-related issues.

    此类警告检测连通性问题。

6xx: issues related to solvent-accessible voids.

    此类警告检测可填充溶剂的空隙的问题。

7xx: problems with bonds and their associated standard uncertainties.

    此类警告检测与键及其标准不确定度相关问题。

8xx: validation-software problems.

    此类警告检测验证软件问题。

9xx: problems with the reflection data.

    此类警告检测衍射数据问题。

 

警告类型以数字1234标记分为四类[1]：

ALERT Type 1: CIF construction/syntax errors, inconsistent or missing data. This type of ALERT should be easy to address before publication.

CIF结构/语法错误，数据不一致或缺失。此类警告在发表前应处理好。

ALERT Type 2: indicator that the structure model may be wrong or deficient. This type of ALERT should be resolved completely at the time of the analysis or commented on when published.

表明结构模型有误或有缺陷。此类警告应在结构解析时完全解决或发表时给予合理解释。

ALERT Type 3: indicator that the structure quality may be low. The follow-up on this will depend on the purpose of the structure determination and the publication policy of the journal.

表明结构质量可能较低。对于此类警告的应对则取决于结构测定目的及期刊出版政策。

ALERT Type 4: improvement, methodology, query or suggestion. Issues to be considered and acted upon when appropriate or necessary for the purpose of the analysis at hand.

改进、方法、疑问或建议。作为分析目的，此类警告在适当或必要时可考虑采取措施。

 

警告等级以字母ABCG标记分为四级[1-2]：

Level A ALERTS should generally be taken very seriously. The related problem should either be resolved or discussed/explained convincingly as an exception. This ALERTS usually indicate that corrective action is imperative or there has to be a scientifically acceptable explanation for the case at hand.

一般情况下，应该非常重视A级警告。相关问题要么必须解决，要么作为例外应给予令人信服的讨论/解释。此类警告通常表明纠正措施是必要的，或者需要对此例进行科学上可接受的解释。

Level B ALERTS are generally intermediate.

B级警告通常处于A级与C级警告之间。

Level C ALERTS draw attention to non-standard issues and should be inspected to see whether they can be ignored or should be acted upon.

C级警告通常比较关注非标准问题，应检查这些问题是否可以忽略或应采取必要措施。

Level G ALERTS concern issues that may be correct but should be checked. They can still point to serious problems that could not be analyzed in detail on the basis of the available data.

G级警告涉及可能正确但应该检查的问题。不过此类警告仍然可以暗示可能根据现有数据无法进行详细分析的严重问题。

Large numbers of Level C and Level B ALERTS should not be ignored, as collectively they could indicate serious problems with the structure.

当存在大量B级和C级警告时它们不应被忽略，因为它们共同表明结构存在严重问题。

 

对于每一条警告，在网页版中，点击其条目超链接可以查看该条警告的详细信息，例如要查看PLAR020_ALERT_3_C的详细信息，则直接点击该超链接(如下图红色方框所示)：

则跳出如下图所示网页，其中有详细介绍：

根据该详细信息，可以采取必要措施解决该条警告或对其做合理解释。

 

参考文献：

[1] Spek, A. L. Single-crystal structure validation with the program PLATON. J. Appl. Cryst. 2003, 36, 7-13.

[2] Spek, A. L. Structure validation in chemical crystallography. Acta Cryst. 2009, D65, 148-155.

本篇内容原文出处：https://mp.weixin.qq.com/s/CPRVbeK_L4ldpAjb_zC9Ug