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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Automated oxidation-state assignment for metal sites in coordination complexes in the Cambridge Structural Database
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Automated oxidation-state assignment for metal sites in coordination complexes in the Cambridge Structural Database

机译：剑桥结构数据库协调复合物中的金属位点自动氧化 - 状态分配

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摘要

The Cambridge Structural Database (CSD) currently contains over 400 000 transition-metal-containing entries, however many entries still lack curated oxidation-state assignments. Surveying and editing the remaining entries would be far too resource- and time-intensive to be carried out manually. Here, a highly reliable automated workflow for oxidation-state assignment in transition-metal coordination complexes via CSD Python API (application programming interface) scripts is presented. The strengths and limitations of the bondvalence sum (BVS) method are discussed and the use of complementary methods for improved assignment confidence is explored. In total, four complementary techniques have been implemented in this study. The resulting workflow overcomes the limitations of the BVS approach, widening the applicability of an automated procedure to more CSD entries. Assignments are successful for 99% of the cases where a high consensus between different methodologies is observed. Out of a total number of 54 999 unique metal atoms in a test dataset, the procedure yielded the correct oxidation state in 47 072 (86%) of cases.
机译：剑桥结构数据库（CSD）目前包含超过400 000个包含金属的条目，但许多条目仍然缺乏策划氧化状态分配。测量和编辑剩余条目将是太资产量和时间密集的才能手动进行。这里，呈现了通过CSD Python API（应用程序编程接口）脚本的过渡 - 金属协调复合物中的氧化状态分配的高度可靠的自动工作流程。探讨了债券高金额（BVS）方法的优势和局限性，并探讨了利用补充方法来改善转让信心。总共在本研究中实施了四种互补技术。由此产生的工作流程克服了BVS方法的局限性，扩大了自动过程对更多CSD条目的适用性。分配成功，99％观察到不同方法之间的高共识。在测试数据集中的54 999个独特的金属原子中，该过程在47 072（86％）的病例中产生了正确的氧化状态。

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