Find 4-coordinate transition metal complexes in the CSD

•	Start ConQuest and hit the Draw button to open the Draw window.

•	Click on the More... button at the bottom of the Draw window and select Any Transition Metal from the resulting menu. Then click in the display area to draw the transition metal TR atom.

•	To specify that the transition metal must be uncharged right click on TR and select Charge followed by Zero from the resulting menus. This will produce a superscript 0ve on the right hand side of the TR.

•	To specify that the metal must have 4 bonded atoms (i.e. be 4 coordinate) right click on TR and select Number of Bonded Atoms, followed by 4 from the resulting menus. This will create a label T4 which should appear on the left hand side of TR.

 

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To specify that the transition metal can be bound to four ligands of any type click on the Bond button at the bottom of the Draw window and select Any from the resulting menu. Next, click on the atom type Any button at the bottom of the Draw window. Then, draw four Any atoms, which are represented by the letter X, and connect them to the metal with the bond type Any.

 

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In this example we are only interested in monodentate ligands which are not connected or linked, therefore to specify that the X atoms must be acyclic click on Atoms in the main menu, then Cyclicity followed by Acyclic from the resulting menus. Select all four X atoms by clicking on them in the Draw window.

 

•	Once you have identified all of the acyclic atoms, click Done.

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Next, to specify that the X atoms must have no direct cyclic links click on Bonds in the main menu and select Exclude. Click on the Direct Links tab, then once again select all of the ligand X atoms. Doing this means that none of the X atoms will be directly linked to one another. Once you have selected all of the X atoms, click on OK.