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For the computational algorithm, see, for example, ref 10r
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For the computational algorithm, see, for example, ref 10r.
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66
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15944393602
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note
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In the only water-mediated member of the cis WC/SE family, the computed N9-Cl′ distance is shorter by 0.57 Å than the crystallographically found value. This deviation is, in our opinion, not significant compared to the absolute value of the parameter (9.27 and 8.70 Å in crystal and gasphase, respectively). It may stem from interaction with additional water molecules (not refined in the experimenl), reflect data and refinement errors in the X-ray structure, or be a result of some other factors not included in the computations.
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67
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2442687873
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