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29044450331
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note
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+.
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29044434627
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note
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o)) 0.0784, R (for all 11 872 data) 0.1109, wR2 (all reflections) 0.2087. Goodness of fit indicator 1.076, restrained goodness of fit indicator 1.086 for all data. The full list of coordinates of the other atomic sites and the X-ray data at 93 K are available in the Supporting Information.
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4243553426
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Geometries were optimized with hybrid density functional theory at the B3LYP level using the Gaussian 03 program. The effective core potential (ECP) and LANL2DZ basis set were used for La and Br. The split-valence d-polarized 6-31G(d) basis set was used for C, O, and H. For B3LYP, see: (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
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For 6-31G- (d), see: (e) Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654-3665.
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