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- W1968059574 abstract "The complex Fe(η6-C5H5CMe3)2 crystallizes in the centrosymmetric triclinic space group P1(Ci1; No. 2) with unit cell dimensions of a 8.770(1) A, b 8.878(1) A, c 11.991(1) A, α 107.56(1)°, β 90.85(1)°, γ 90.13(1)°, V 890.0(2) A3 and Z = 2. A full sphere of data was collected on a four-circle diffractometer. The structure was solved and refined to R 7.93% for all 3155 independent reflections and R 4.98% for those 2002 data with | F0 | > 6σ. | F0 |. The molecules lie on crystallographic inversion centers at 0, 0, 0 and 1/2, 0, 1/2; the crystallographic asymmetric unit therefore consists of two independent half molecules. The molecule centered at 0, 0, 0 (molecule “A”) is ordered and well-defined; that centered on 1/2, 0, 1/2 (molecule “B”)is probably disordered, as indicated by larger “thermal parameters” and a greater range of apparent interatomic distances. Discussion em phasizes the geometry of molecule A, which has precise Ci symmetry with Fe(1A)-B(1A) 2.297(4) A and Fe(1A)-C(ring) distances ranging from 2.057(6) A to 2.138(4) A." @default.
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- W1968059574 date "1993-05-01" @default.
- W1968059574 modified "2023-09-27" @default.
- W1968059574 title "Crystal structure of Fe(η6-C5H5BCMe3)2 a “problem structure”" @default.
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- W1968059574 doi "https://doi.org/10.1016/0022-328x(93)80154-4" @default.
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