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COMMUNICATION
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0 For the spectra and data, see Sections S1-S4, ESI.
1 Crystal Data for cage
trigonal, space group ꢀ3 (no. 148), color dark pink, a =
3 6
3: C84H60Fe N (M =1320.94 g/mol),
ꢁ
3
2
4.9627(11) Å, c = 20.5795(11) Å, V = 11105.8(11) Å , Z = 6,
-
1
3
T = 293 K, μ(Mo Kα) = 0.626 mm , Dcalc = 1.185 g/cm , 11433
reflections measured (6.778° ≤ 2Θ ≤ 53.998°), 5389 unique
(
R
int = 0.0362, Rsigma = 0.0644) which were used in all
calculations. The final R was 0.0467 (I >2σ(I)) and wR was
.1154 (all data); GoF = 0.964. For additional structure
1
2
0
determination and crystal packing data, see Section S5, ESI.
CCDC 1970365 contains supplementary crystallographic data
for this paper. These data can be obtained free of charge from
the joint CCDC’s and FIZ Karlsruhe’s service to view and
retrieve
https://www.ccdc.cam.ac.uk/structures/.
2 For the crystal structure of 1,3,5-triphenylbenzene, see: M. S.
Farag, Acta Cryst., 1954, , 117.
3 The separation between centers of cyclopentadienyl anions
interacting with iron cations is even shorter (3.306(5) Å).
4 For molecular packing in layers, see Fig. S9, ESI.
5 See Fig. S10, ESI.
structures
via
3
3
7
3
3
3
6 (
see Section S5, ESI; (
and calculation of binding parameters, see Section S9, ESI; (
a
) For the NMR data for the interactions of
3 with G-2 – G-6,
b
) For the additional discussion, spectra
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Stern-Volmer method was used, for details of this
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Meshoyrer, C. V. Kumar, N. J. Turro and J. C. Barton, J. Am.
Chem. Soc., 1989, 111, 3051 or A. Kasprzak and H. Sakurai.,
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7 (a
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Phys. Chem. Chem. Phys., 2014, 16, 3238; (
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c
b
) S. E. Wheeler,
6
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