I 1 J The g tensors and linewidths vary slightly for different samples. A representative EPR spectrum gives g , = 2.26, g,, = 2.02 (solid-state at 77 K). H,,,0.32x0.04x0.04mm3, hexagonal, P6,22, a = b =12.1121(5), c =17.3157(10),&, V = 2199.9(2) A3, 2 = 6, psalcd = 1.800 g~m -~, Mo,,radiation ( ; . = 0.71073 A), p = 1.22 mm-'. Data were collected on a Siemens CCD Smart system in the range 4<20< 54". 11859 measured reflections, 1625 unique, 1276 with F,40(F,) were used to refine 98 parameters to R(wR) = 0.0479(0.0786), GOF = 1.185; F Z refinement in SHELXTL 5.0. A $J scan absorption correction gave min. and max. transmission factors of 0.79 and 0 91. The highest peak in the final difference map = 0.527 e k ' . Crystallographic data (excluding structure factors) for the structure reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publlcation no. CCDC-179.110. Copies of the data can be obtained free ofcharge on application to The Director,CCDC, 12Union Road,CambridgeCB21EZ,UK(fax: 1nt.code +(1223) 336-033; e-mail: teched@chemcrys.cam.ac uk). [14] a) The tight binding band structure calculations used an extended Huckel-type Hamiltonian: R. Hoffmann, J Chem. Phys. 1963, 39, 1397. b) A modified Wolfsberg-Helmholz formula was used to evaluate the nondiagonal H,, values: J. Ammeter, H.-B. Biirgi, J. Thibeault, R. Hoffmann, J Am. Chem. SOC. 1978,100,3686. c) The exponents and parameters used were taken from R. H. Summerville, R. Hoffmann, L Am. Chem. Soc. 1976, 98, 7240. I151 M.-H. Whangbo, R. Hoffmann, J Am. Chem. Soc. 1978, 100.6093, [16] Preliminary data support a localized system as a result of strong electron correlation effects in one dimension. Application of pressure (ca. 25 kbar) is expected to restore metallic character (room temperature conductivity = 2 Scm-'):