Crystal structure of Fe sub 2 Os(CO) sub 12 , a structural analogue of Fe sub 3 (CO) sub 12 with No required site symmetry and only a approx 12:1 Star of Davis disorder pattern: Example of an acentric, but close to centric, structure. Some thoughts on the solid-state structure of Fe sub 3 (CO) sub 12
- State Univ. of New York, Buffalo (USA)
The heteroatomic trinuclear cluster Fe{sub 2}Os(CO){sub 12} crystallizes in the noncentrosymmetric monoclinic space group Pn (variation of Pc; C{sup 2}{sub s}; No. 7) with a = 8.377 (2) {angstrom}, b = 22.715 (8) {angstrom}, c = 8.953 (2) {angstrom}, {beta} = 96.510 (18){degree}, V = 1692.6 (8) {angstrom}{sup 3}, and Z = 4. The molecular packing is close to, but not exactly, that required for space group P2{sub 1}/n (cf. Fe{sub 3}(CO){sub 12}, P2{sub 1}/n, a = 8.359 (2) {angstrom}, b = 11.309 (2) {angstrom}, c = 8.862 (2), {beta} = 97.00 (2){degree}, V = 831.5 (3) {angstrom}, and Z = 2, i.e., similar except that, in the Fe{sub 2}Os(CO){sub 12} structure, 2{sub 1} and i operations are absent and b is doubled). The structure was solved by Patterson and difference-Fourier methods, and refinement converged with R{sub F} = 4.9%{degree}, R{sub wF} = 4.8%, and GOF = 1.772 for all 5993 point-group-unique reflections (R{sub F} = 4.0%, R{sub wF} = 4.6% for those 5220 data with {vert bar}F{sub o}{vert bar}/ > 6{sigma}({vert bar}F{sub o}{vert bar})). There are two crystallographically distinct Fe{sub 2}Os(CO){sub 12} molecules in the unit cell. Each suffers an approximately 12:1 star of David disorder of the metal atoms.
- OSTI ID:
- 7030939
- Journal Information:
- Organometallics; (USA), Vol. 9:2; ISSN 0276-7333
- Country of Publication:
- United States
- Language:
- English
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