Synthesis and structural characterisation of coordination polymers designed using discrete phosphonodithioato NiII complexes and dipyridyl donor ligands

CrystEngComm

Volumn 7, Issue , 2005, Pages 363-369

  Aragoni, M Carla ^a   Arca, Massimiliano ^a   Champness, Neil R ^b   De Pasquale, Monica ^a   Devillanova, Francesco A ^a   Isaia, Francesco ^a   Lippolis, Vito ^a   Oxtoby, Neil S ^b   Wilson, Claire ^b  

^a UNIVERSITY OF CAGLIARI   (Italy)

^b UNIVERSITY OF NOTTINGHAM   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 25844506646     PISSN: 14668033     EISSN: None     Source Type: Journal    
DOI: 10.1039/b503597j     Document Type: Article

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48. Average NBO charges calculated on the terminal pyridine N-atoms: -0.485, -0.480, -0.469, and -0.483 e, for I, II, III, and IV, respectively. Worthy of note, the NBO charges on the two non-equivalent N atoms of I are very close to each other (-0.482 and -0.487 e).
49. ∞ were not suitable for X-ray diffraction analysis.
50. 2] units in the two different orientations, i.e. either as Py-C≡C-Ph-Py or Py-Ph-C≡C-Py. For clarity reasons, an arbitrary orientation has been chosen to prepare Fig. 2a. In order to show a complete view of the H-interactions, in Fig. 3a I has been represented overdrawing the two differently oriented molecules by using either cones or dashed lines. In Fig. 3b, the -C≡C-Ph- moiety between the two pyridyl rings has been simply indicated as a rod.
51. It is interesting to note that the interacting C-H atoms do not point to the centroid of the pyridyl rings, but to the carbon atoms next to the endocyclic nitrogen so that the closest interaction is of the type C-H⋯C [C6-H6A⋯C6′: C⋯C, 3.768; H⋯C, 2.82 Å;