Development of a new data format to allow the study of structural diversity and ligand behavior in transition metal coordination complexes retrieved from the Cambridge Structural Database

1994 ◽  
Vol 34 (1) ◽  
pp. 103-108
Author(s):  
N. D. Wright ◽  
D. C. Povey ◽  
B. J. Howlin
Keyword(s):  
Transition Metal ◽  
Structural Diversity ◽  
Coordination Complexes ◽  
Cambridge Structural Database ◽  
Metal Coordination ◽  
Data Format ◽  
Structural Database

scholarly journals Automated oxidation-state assignment for metal sites in coordination complexes in the Cambridge Structural Database

2019 ◽  
Vol 75 (6) ◽  
pp. 1096-1105 ◽  
Author(s):  
Matthew G. Reeves ◽  
Peter A. Wood ◽  
Simon Parsons
Keyword(s):  
Transition Metal ◽  
Oxidation State ◽  
Application Programming Interface ◽  
Coordination Complexes ◽  
Cambridge Structural Database ◽  
Test Dataset ◽  
State Assignment ◽  
Application Programming ◽  
Structural Database ◽  
Complementary Techniques

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 bond-valence 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.

Using cluster analysis to study transition-metal geometries: four-coordinate complexes with two salicylaldiminato or related ligands

2007 ◽  
Vol 63 (4) ◽  
pp. 612-620 ◽  
Author(s):  
Andrew Parkin ◽  
Gordon Barr ◽  
Anna Collins ◽  
Wei Dong ◽  
Christopher J. Gilmore ◽  
...  
Keyword(s):  
Cluster Analysis ◽  
Transition Metal ◽  
Metal Complexes ◽  
Prior Knowledge ◽  
Transition Metal Complexes ◽  
Cambridge Structural Database ◽  
Metal Coordination ◽  
Coordination Geometry ◽  
Geometric Similarity ◽  
Structural Database

Cluster analysis is shown to be an effective method to analyse and classify metal coordination geometry in a very large number of four-coordinate bis-salicylaldimato (or bis-β-iminoketonate) transition-metal complexes available in the Cambridge Structural Database. The methods described require no prior knowledge of chemistry to be input; retrieved structures are automatically clustered into groups based purely on the geometric similarity of the fragments and these groupings can then be interpreted by the structural chemist.

Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines

CrystEngComm ◽  
2021 ◽  
Author(s):  
Marissa K. Melvin ◽  
Brian W. Skelton ◽  
Paul K. Eggers ◽  
Colin L. Raston
Keyword(s):  
Transition Metal ◽  
Surface Analysis ◽  
Coordination Complexes ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Metal Coordination ◽  
Metal Carboxylate ◽  
X Ray Diffraction ◽  
X Ray ◽  
Directing Effect

Single X-ray diffraction studies and Hirshfeld surface analysis of three transition metal coordination complexes of Py5Me2COOH reveals the ligand's diverse coordination utility and the structure directing effect of the carboxylate moiety.

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