In:
Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 76, No. 8 ( 2020-08-01), p. 1398-1402
Abstract:
The structure determination of the title compound was undertaken as part of a project on the modification and synthesis of new spin-crossover (SCO) compounds based on octahedral Fe II bis(pyrazolyl)borate complexes. In the course of these investigations, the compound [Fe(C 6 H 8 BN 4 ) 2 (C 12 H 7 BrN 2 )] was synthesized, for which magnetic measurements revealed an incomplete spin-crossover behaviour. Crystallization of this compound from toluene led to the formation of crystals of the toluene disolvate, [Fe(C 6 H 8 N 4 B) 2 (C 12 H 7 N 2 Br)]·2C 7 H 8 . Its asymmetric unit comprises two discrete metal complex molecules and two toluene solvent molecules. One of the latter is severely disordered and its contribution to the diffracted intensities was removed using the SQUEEZE routine [Spek (2015). Acta Cryst . C 71 , 9–18]. In each complex molecule, the Fe II cation is coordinated by the two N atoms of a 5-bromo-1,10-phenanthroline ligand and by two pairs of N atoms of chelating dihydrobis(pyrazol-1-yl)borate ligands in the form of a slightly distorted octahedron. The discrete complexes are arranged in columns along the a- axis direction with the toluene solvate molecules located between the columns. The 5-bromo-1,10-phenanthroline ligands of neighbouring columns are approximately parallel and are slightly shifted relative to each other, indicating π–π interactions.
Type of Medium:
Online Resource
ISSN:
2056-9890
DOI:
10.1107/S2056989020010361
DOI:
10.1107/S2056989020010361/wm5576sup1.cif
DOI:
10.1107/S2056989020010361/wm5576Isup2.hkl
DOI:
10.1107/S2056989020010361/wm5576sup3.png
DOI:
10.1107/S2056989020010361/wm5576sup4.png
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2020
detail.hit.zdb_id:
2843762-7
detail.hit.zdb_id:
2041947-8
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