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The crystal structure of pentamethylcyclopentadienyllithium, [Li(C10H15)] (LiCp*), has been determined from a high-resolution powder pattern by modelling and the maximum entropy method (MEM). The compound crystallizes in space group R3m with lattice parameters a = b = 14.7711 (5), c = 3.82206 (6) Å and V = 722.19 (4) Å3 (Z = 3). LiCp* forms polymeric `multidecker' chains along the c axis. The pentamethylcyclopentadienyl anions are coplanar with each other and show threefold rotational disorder. The MEM calculations did not only confirm the structural model and the type of disorder, but also discovered additional symmetry compared with the Rietveld analysis. This is the first solid-state structure of a Lewis-base-free alkali metal Cp* compound.

Supporting information

cif

Crystallographic Information File (CIF)
Contains datablocks global, Model

rtv

Rietveld powder data file (CIF format)
Contains datablock rt

rtv

Rietveld powder data file (CIF format)
Contains datablock lt

CCDC reference: 131761

Computing details top

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
(Model) top
Crystal data top
C10H15LiV = 722.19 (4) Å3
Mr = 142.17Z = 3
Trigonal, R3mDx = 0.980 Mg m3
Hall symbol: R 3 -2"Synchrotron radiation, λ = 0.84979 Å
a = 14.7711 (5) ÅT = 293 K
c = 3.82206 (6) Å × × mm
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
C10H15LiV = 722.19 (4) Å3
Mr = 142.17Z = 3
Trigonal, R3mSynchrotron radiation, λ = 0.84979 Å
a = 14.7711 (5) ÅT = 293 K
c = 3.82206 (6) Å × × mm
Data collection top
Refinement top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Li0.66660.33330.50.060
C110.7140.42700.062 (2)0.3333
C120.7580.36200.062 (2)0.1666
C130.6770.25800.062 (2)0.1666
C210.7740.54700.046 (3)0.3333
C220.8760.40000.046 (3)0.1666
C230.6890.16000.046 (3)0.1666

Experimental details

Crystal data
Chemical formulaC10H15Li
Mr142.17
Crystal system, space groupTrigonal, R3m
Temperature (K)293
a, c (Å)14.7711 (5), 3.82206 (6)
V3)722.19 (4)
Z3
Radiation typeSynchrotron, λ = 0.84979 Å
µ (mm1)?
Crystal size (mm) × ×
Data collection
Diffractometer?
Absorption correction?
No. of measured, independent and
observed (?) reflections
?, ?, ?
Rint?
Refinement
R[F2 > 2σ(F2)], wR(F2), S ?, ?, ?
No. of reflections?
No. of parameters?
No. of restraints?
Δρmax, Δρmin (e Å3)?, ?

 
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