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DOI: 10.1039/A906722A (Paper) Reference Section for: J. Chem. Soc., Dalton Trans., 1999, 3327-3328

Can crystal structure determine molecular structure? For Co3(dpa)4Cl2, yes

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F. Albert Cotton, Carlos A. Murillo and Xiaoping Wang

Abstract

A tetragonal form of Co3(dpa)4Cl2 [dpa = anion of bis(2-pyridyl)amine] with an unsymmetrical chain of three Co atoms is found to crystallize along with its previously reported orthorhombic form that has a symmetrical chain.

References

  1. E. Yang, M. Cheng, M. Tsai and S. M. Peng, J. Chem. Soc., Chem. Commun., 1994, 2377 RSC It was reported that crystals of Co3(dpa)4–Cl2·2CH2Cl2·H2O crystallize in space group I4, but the correct space group should be I[4 with combining macron] according to the atomic coordinates retrieved from the Cambridge Crystallographic Data Centre.
  2. S. Aduldecha and B. Hathaway, J. Chem. Soc., Dalton Trans., 1991, 993 RSC.
  3. (a) L. Wu, P. Field, T. Morrissey, C. Murphy, P. Nagle, B. Hathaway, C. Simmons and P. Thornton, J. Chem. Soc., Dalton Trans., 1990, 3835 RSC; (b) G. J. Pyrka, M. El-Mekki and A. A. Pinkerton, J. Chem. Soc., Chem. Commun., 1991, 84 RSC.
  4. J. Sheu, C. Liu, I. Chao, C. Wang and S. Peng, Chem. Commun., 1996, 315 RSC.
  5. F. A. Cotton, L. M. Daniels and G. T. Jordan IV, Chem. Commun., 1997, 421 RSC.
  6. F. A. Cotton, L. M. Daniels, C. A. Murillo and I. Pascual, J. Am. Chem. Soc., 1997, 119, 10223 CrossRef CAS.
  7. F. A. Cotton, L. M. Daniels, C. A. Murillo and I. Pascual, Inorg. Chem. Commun., 1998, 1, 1 CrossRef CAS Cr3(dpa)4Cl2·C6H5Me also contains symmetrical molecules, although in this case they lie on general positions, i.e., crystallographically they are not required to be symmetrical.
  8. F. A. Cotton, L. M. Daniels, G. T. Jordan IV and C. A. Murillo, J. Am. Chem. Soc., 1997, 119, 10377 CrossRef CAS In two places in this paper the chemical formula is misstated as Co3(dpa)4Cl2·2CH2Cl2. There is, in fact, only one CH2Cl2.
  9. R. Clérac, F. A. Cotton, K. R. Dunbar, C. A. Murillo, I. Pascual and X. Wang, Inorg. Chem., 1999, 38, 2655 CrossRef CAS.
  10. M.-M. Rohmer and M. Bénard, J. Am. Chem. Soc., 1998, 120, 9372 CrossRef CAS.
  11. Crystal data: Co3(dpa)4Cl2·2CH2Cl2(dark green, 213 K), Co3C42–H36N12Cl6, M= 1098.32, tetragonal, space group I[4 with combining macron], a= 27.2558(8), b= 27.2558(8), c= 12.2451(7)Å, U= 9096.6(6)Å3, Z= 8, Dc= 1.604 g cm–3, Nonius FAST Area Detector System, Mo-Kα, µ= 1.481 mm–1, 6115 data with 5875 > 2σ(I), R1 = 0.038, wR2 = 0.091 (I > 2σ(I)) and R1 = 0.041, wR2 = 0.093 (all data). These unit cell dimensions are similar to the ones published previously.1 CCDC reference number 186/1621.
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