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Crystal data for D5h-symmetric C 50Cl10: red crystal; monoclinic; space group C2/c; a, 13.665(3, b, 17.852(4, c, 12.977(3) Å; α, 90.00°, β, 93.616(4)°, γ, 90.00°; V, 3159.4(12, Z, 4; T, 100(2) K; R1= 0.0310 [Fo > 4σ(Fo, wR2, 0.0818 (all data, Crystal data for C 3v-symmetric C64Cl4: black crystal; orthorhombic; space group Pnma; a, 16.6815(6, b, 14.5131(5, c, 13.1990(5) Å; V, 3195.5(2, Z, 4; T, 100(2) K; R1, 0.0378 [Fo > 4σ(Fo, wR2, 0.0864 all data, CCDC 674739 and 674740 contain the supplementary crystallographic data for this paper. These data can be obtained free of charge
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10 molecule is about 11 Å.
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10 molecule is about 11 Å.
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47
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4243943295
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PBE/DNP refers to the theoretical method employing the Perdew-Burke-Ernzerhof (PBE) density functional with all-electron double numerical plus polarization (DNP) basis sets. See a) J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865-3868;
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