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2-sal-N(1,4,7,10) = 1,10-bis(5-nitrosalicylaldehyde)-1,4,7,10-tetra-azadecane-O,O′,N,N′, N″,N‴.
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0041397756
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note
-
These temperatures are redeterminations from a freshly prepared sample of 1. They agree to within less than 0.5 K with our SQUID results (see Experimental Section).
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0042400060
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note
-
The commonly used term "isostructural" phase transition does not imply "equal structures", but rather equal space groups and equal Wyckoff positions. The unit-cell volumes and atomic coordinates are generally different and their changes with temperature discontinuous, as expected for a first-order phase transition.
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27
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84977286098
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Occupation of the Fe sites by HS and LS molecules implies positional disorder amounting to about 0.2 Å. As the resolution of the diffraction experiments is only approximately 0.8 Å the disorder can not be resolved, but is modeled in terms of an average between HS and LS positions weighted with the respective population factors and a disorder contribution to the atomic displacement parameters (ADP). Mean positions imply that the experimentally determined Fe-N bond lengths reported in Figure 1 b are to be interpreted as averages between a long (HS) and a short (LS) value. Disorder contributions have been gauged from the differences in ADPs along internuclear vectors, which tend to be largest where the mean distances deviate most from the LS and HS values (K. Chandrasekhar, H. B. Bürgi, Acta Crystallogr. Sect. B 1984, 40, 387).
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Bürgi, H.B.2
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0042900935
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note
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The order parameter is defined as the difference between the two populations.
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29
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0041898693
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note
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Where comparable our results are close to those published earlier.
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31
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0041397755
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note
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The calculation of entropies arising from spin disorder is given in ref.[10] for oxygen disorder S/R = plnp + (1-p)ln(1-p) ln (1-p), where p is the occupation factor of the major site.
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34
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0000867074
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0042400009
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Sheldrick, G.M.1
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