C 52 H 49 Br 2 N 4 O 3 P 2 Re, triclinic, P1 (no. 2), a =13.5222(9) Å, b=14.1956(9) Å, c =14.3102(9) Å, a =92.096(3)°, b =114.726(2)°, g =96.966(2)°, V =2456.0Å 3 ,Z=2, R gt (F) =0.0221, wR ref (F 2 ) =0.0501, T =200 K.
Source of materialThetitle compound was prepared upon reacting ReOBr 3 (PPh 3 ) 2 with the Schiff-base derived from bis(pentamethylene)urea and 2-aminophenol in acetonitrile. Crystals suitable for the diffraction study were obtained upon free evaporation of the solvent.
Experimental detailsCarbon-bound Hatomswere placed in calculated positions (C-H 0.95 Å) and were included in the refinementinthe riding model approximation, with U iso (H) setto1.2U eq (C). The Hatoms of the methyl groups were allowed to rotate with afixed angle around the C-C bond to best fit the experimental electron density (HFIX 137 in the SHELX program suite [10]), with U iso (H) sett o 1.5U eq (C). Both nitrogen bound hydrogen atomswere located on aDFM and refined with individual thermal parameters. Both oxygen bound hydrogen atomswere located on aDFM and refined with individual thermal parameters.
DiscussionNext to cardiovascular diseases, cancer has become one of the main fatal diseases in industrialized countries. Apart fromclassical surgery,chemo-and radiotherapeutic treatments have entered the arsenal of possible cures for certain types of cancer. All methods, however, suffer from theirown setofproblematic side-effects and, as ac onsequence, the development of radiopharmaceuticals -combining the advantages of chemotherapy as well as radiation methods while at the sametimeavoiding their unique respectiveundesiredside-effects -has been atopic of research [1,2].T ailoring andf ine-tuning of thee nvisionedr adiopharmaceuticals' properties such as lipophilicityand,inparticular, inertness is of paramountimportancewithrespect to possible future in vivo applications in contemporary medicine and requires sound knowledge about structural parameters of the ligands applied if a more heuristic approach in the synthesis is to triumph over pure trial-and-error as it is encountered in this specific field of coordination chemistry up to the present day. In continuation of our interest in rhenium-based coordination compounds that might serve as radiopharmaceuticals,t he titlec ompoundw as synthesized. The molecular and crystal structure of as imilar compoundnamely the iodo derivative -has been reported earlier by us [3]. The title compound is arhenium(V) coordination compound. The octahedral coordination sphere around the central atom consists of two triphenylphosphane ligands in trans configuration, one bromido ligand, one 2-hydroxyphenylimido moiety as well as one chelating 2-aminophenolate ligand. In addition, two moleculesofacetonitrile as well as onemoleculeofwater arepresent in the crystal structure. Ap uckering analysis of the fivemembered chelate ring according to Cremer &Pople [4]shows the latter to adopt a Re(1)