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note
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The C-N distance in the CN bridge calculated from the calculated coordinates is 1.2(1) Å at 300 K and 1.1(1) Å at 20 K, and thus of the expected order of magnitude (1.14 Å).
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III-NC-Fe entity, the calculated EXAFS signal is completely different from the experimental one.
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21
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85083147521
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note
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The number of Co atoms per unit cell surrounding one Td site is (1 + 3/4). As the Cs ions are diluted in the structure (0.7 per unit cell), the number of Co atoms surrounding one Cs ion is given by 0.7 × (1 + 3/4), which corresponds to 30% of the Co ions.
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