checkCIF中的警告條目組成如下：

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test-name_ALERT_alert-type_alert-level description text

測試名稱_警告_警告類型_警告等級 描述文本

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例如下圖所示的一個checkCIF報告：

其中測試名稱以PLAT開頭的測試項目，以三位數(shù)nxx標記，并根據(jù)n的數(shù)值被分為十組[1]：

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

??? 此類警告主要涉及數(shù)據(jù)完整度、一致性及質(zhì)量測試。

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

??? 此類警告檢測單胞與空間群的對稱性問題。

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

??? 此類警告檢測與各項同性/異性位移參數(shù)相關(guān)的問題。

3xx: tests and reports on intramolecular issues.

??? 此類警告檢測與報告分子內(nèi)問題

4xx: tests and reports on intermolecular issues.

??? 此類警告檢測與報告分子間問題。

5xx: coordination-related issues.

? ? 此類警告檢測連通性問題。

6xx: issues related to solvent-accessible voids.

? ? 此類警告檢測可填充溶劑的空隙的問題。

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

??? 此類警告檢測與鍵及其標準不確定度相關(guān)問題。

8xx: validation-software problems.

??? 此類警告檢測驗證軟件問題。

9xx: problems with the reflection data.

??? 此類警告檢測衍射數(shù)據(jù)問題。

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警告類型以數(shù)字1234標記分為四類[1]：

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

CIF結(jié)構(gòu)/語法錯誤，數(shù)據(jù)不一致或缺失。此類警告在發(fā)表前應(yīng)處理好。

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.

表明結(jié)構(gòu)模型有誤或有缺陷。此類警告應(yīng)在結(jié)構(gòu)解析時完全解決或發(fā)表時給予合理解釋。

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.

表明結(jié)構(gòu)質(zhì)量可能較低。對于此類警告的應(yīng)對則取決于結(jié)構(gòu)測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.

改進、方法、疑問或建議。作為分析目的，此類警告在適當或必要時可考慮采取措施。

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警告等級以字母ABCG標記分為四級[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.

一般情況下，應(yīng)該非常重視A級警告。相關(guān)問題要么必須解決，要么作為例外應(yīng)給予令人信服的討論/解釋。此類警告通常表明糾正措施是必要的，或者需要對此例進行科學(xué)上可接受的解釋。

Level B ALERTS are generally intermediate.

B級警告通常處于A級與C級警告之間。

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級警告通常比較關(guān)注非標準問題，應(yīng)檢查這些問題是否可以忽略或應(yīng)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級警告涉及可能正確但應(yīng)該檢查的問題。不過此類警告仍然可以暗示可能根據(jù)現(xiàn)有數(shù)據(jù)無法進行詳細分析的嚴重問題。

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

當存在大量B級和C級警告時它們不應(yīng)被忽略，因為它們共同表明結(jié)構(gòu)存在嚴重問題。

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對于每一條警告，在網(wǎng)頁版中，點擊其條目超鏈接可以查看該條警告的詳細信息，例如要查看PLAR020_ALERT_3_C的詳細信息，則直接點擊該超鏈接(如下圖紅色方框所示)：

則跳出如下圖所示網(wǎng)頁，其中有詳細介紹：

根據(jù)該詳細信息，可以采取必要措施解決該條警告或?qū)ζ渥龊侠斫忉尅?/p>

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參考文獻：

[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.

本篇內(nèi)容原文出處：https://mp.weixin.qq.com/s/CPRVbeK_L4ldpAjb_zC9Ug

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