Received 8 July 2013
aDepartment of Chemistry, Shippensburg University, 1871 Old Main Dr., Shippensburg, PA 17257, USA,bDepartment of Chemistry, University of Michigan, 930 N. University Ave, Ann Arbor, MI 48109, USA, and cDepartment of Chemistry, Youngstown State University, 1 University Plaza, Youngstown, OH 44555, USA
Correspondence e-mail: firstname.lastname@example.org
The title compound [Mn6(C7H4NO3)5(C3H5O2)2(C4H6N2)4.17(C3H7NO)1.83]·0.24C3H7NO·1.36CH3OH or Mn(II)(C3H5O2)2[15-MCMn(III)N(shi)-5](Me-Im)4.17(DMF)1.83·0.24DMF·1.36MeOH (where MC is metallacrown, shi3- is salicylhydroximate, Me-Im is 1-methylimidazole, DMF is N,N-dimethylformamide, and MeOH is methanol), contains an MnII ion in the central cavity and five MnIII ions in the MC ring. The central MnII ion is seven coordinate and has a geometry best described as distorted face-capped trigonal prismatic with angles of 6.13, 10.36, and 11.73° and an estimated average s/h ratio of 1.03±0.11. Four of the ring MnIII ions are six coordinate with distorted octahedral geometries. Two of the MnIII ions have absolute stereoconfiguration, while the other two MnIII ions have a planar configuration. The fifth MnIII ion is five coordinate and has a distorted square pyramidal geometry with = 0.20. Three of the MnIII ions bind one 1-methylimidazole ligand. Two of the ring MnIII ions have a 1-methylimidazole and a DMF disordered over a coordination site. For one of the ring MnIII ions, the occupancy ratio of the ligands refines to 0.51 (1):0.49 (1) in favor of the DMF. For the other ring MnIII ion, the occupancy ratio of the ligands refines to 0.68 (1):0.32 (1) in favor of the 1-methylimidazole. Two propionate anions serve to bridge the central MnII ion between two different MnIII ions. The methyl groups of the bridging propionate anions are disordered over two positions. The methyl group disorder also induces disorder in the H atoms of the adjacent methylene C atom to the same degree. For one of the propionate anions, the occupancy ratio refines to 0.752 (8):0.248 (8) and for the second, the occupancy ratio refines to 0.604 (6):0.396 (6). In addition, the disorder of the methyl group of the latter propionate anion is correlated with a partially occupied [0.604 (6)] methanol molecule. Furthermore, a methanol molecule and a DMF molecule are positionally disordered in the lattice. The occupancy refines to 0.757 (7):0.243 (7) in favor of the methanol molecule. Correlated to the occupancy of the methanol and DMF molecules is a disordered benzene ring of one salicylhydroximate ligand. The benzene ring is disordered over two positions with an occupancy ratio of 0.757 (7):0.243 (7). Lastly, the two lattice methanol molecules are hydrogen bonded to the 15-MC-5 molecule. For the partially occupied methanol molecule associated with the disordered propionate anion, the hydroxyl group of the methanol is hydrogen bonded to a carboxylate O atom of the propionate anion. For the partially occupied methanol molecule associated with the partially occupied lattice DMF molecule, the hydroxyl group of the methanol is hydrogen bonded to the phenolate O atom of a salicylhydroximate ligand and to the carbonyl O atom of a coordinated DMF molecule.
For related Mn(II)[15-MCMn(III)N(shi)-5)] structures and synthetic procedures, see: Kessissoglou et al. (1994); Dendrinou-Samara et al. (2001, 2002, 2005); Emerich et al. (2010); Tigyer et al. (2011, 2012, 2013). For explanations of how to calculate the s/h ratio, bond-valence-sum values and the parameter, see: Stiefel & Brown (1972), Liu & Thorp (1993) and Addison et al. (1984), respectively.
Data collection: CrystalClear-SM Expert (Rigaku, 2011); cell refinement: CrystalClear-SM Expert; data reduction: CrystalClear-SM Expert; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2008) and SHELXLE (Hübschle et al., 2011); molecular graphics: Mercury (Macrae et al., 2006); software used to prepare material for publication: publCIF (Westrip, 2010).
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: JJ2172 ).
This work was funded by the Shippensburg University Foundation (grant No. UGR2012/13-06) to JCL and CMZ.
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