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The observed XRPD pattern of 3 can also be equally well-explained with the Fm3c space group symmetry whereby all C and N are positionally disordered, but this was discarded, as it is inconsistent with the structure of the other PBAs, and the magnetic data.
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It is also substantially greater than the 1.0 emu Oe/mol expected for two low-spin, S=1/2MnII (g∼ 2.3) sites, and is substantially lower than the 8.75 emu Oe/mol expected for two high-spin, S = 5/2 MnII (g ∼ 2.0) sites. It is also substantially greater than the 1.0 emu Oe/mol expected for two low-spin, S=1/2MnII (g∼ 2.3) sites, and is substantially lower than the 8.75 emu Oe/mol expected for two high-spin, S = 5/2 MnII (g ∼ 2.0) sites.
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