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剑桥结构数据库:拥有二十五万个晶体结构且数量不断增加。

The Cambridge Structural Database: a quarter of a million crystal structures and rising.

作者信息

Allen Frank H

机构信息

Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.

出版信息

Acta Crystallogr B. 2002 Jun;58(Pt 3 Pt 1):380-8. doi: 10.1107/s0108768102003890. Epub 2002 May 29.

Abstract

The Cambridge Structural Database (CSD) now contains data for more than a quarter of a million small-molecule crystal structures. The information content of the CSD, together with methods for data acquisition, processing and validation, are summarized, with particular emphasis on the chemical information added by CSD editors. Nearly 80% of new structural data arrives electronically, mostly in CIF format, and the CCDC acts as the official crystal structure data depository for 51 major journals. The CCDC now maintains both a CIF archive (more than 73,000 CIFs dating from 1996), as well as the distributed binary CSD archive; the availability of data in both archives is discussed. A statistical survey of the CSD is also presented and projections concerning future accession rates indicate that the CSD will contain at least 500,000 crystal structures by the year 2010.

摘要

剑桥结构数据库(CSD)目前包含超过25万个小分子晶体结构的数据。总结了CSD的信息内容以及数据采集、处理和验证方法,特别强调了CSD编辑添加的化学信息。近80%的新结构数据以电子方式提交,大多为CIF格式,剑桥晶体学数据中心(CCDC)是51种主要期刊的官方晶体结构数据存档机构。CCDC目前既维护CIF存档(超过73,000个可追溯至1996年的CIF文件),也维护分布式二进制CSD存档;讨论了两个存档中数据的可用性。还给出了对CSD的统计调查,有关未来收录率的预测表明,到2010年CSD将至少包含50万个晶体结构。

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