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Bug #1674

1549287: missing H atom

Added by Antanas Vaitkus about 1 month ago. Updated 12 days ago.

Status:
Feedback
Priority:
Normal
Assignee:
Miguel Quirós Olozábal
Start date:
2025-03-19
Due date:
% Done:

100%

Estimated time:
URL:

Description

Issue noticed in r298464.

One of the pyrazole ligands is missing a H atom on the C atom. The missing H is also missing in the CIF (no coordinates, not in summary formula). However, the H atom is needed to achieve the declared oxidation state of II for Co (unless we assume a C radical which is unlikely given that similar compounds from the same publication do not contain such radicals).

History

#1

Updated by Miguel Quirós Olozábal 16 days ago

  • Assignee set to Miguel Quirós Olozábal
#2

Updated by Miguel Quirós Olozábal 16 days ago

  • Status changed from New to Resolved
  • % Done changed from 0 to 100

Yes, the aromatic H must be there. Furthermore, there is a strange acidic H in the pyrazol ring that is linked to B and is not linked to the metal. I think that the authors have included the H atom in the wrong place. I have updated the SMILES assuming this to get a compound with the H in the expected places. To be seen in next commit.

#3

Updated by Antanas Vaitkus 12 days ago

  • Status changed from Resolved to Feedback

Thank you for the update. However, by only moving the H instead of adding a new one, we still end up with the Co(III) cobalt which seems to deviate from what the original authors claim:

We have been unable to purify a single species from this mixture, but we have
  crystallographically characterized a new asymmetric Co(II) complex which appears
  to be the major product by 1H NMR analysis (6, see ESI†).

Then in the supplementary material the compound is identified as [CoTp Ad,Me H(pyr Ad,Me )OTf][BAr F 4 ]. So maybe the H atom on the N atom should remain after all?

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