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Volumn 42, Issue 32, 2003, Pages 3825-3830

Ordering phenomena and phase transitions in a spin-crossover compound - Uncovering the nature of the intermediate phase of [Fe(2-pic) 3]Cl2·EtOH

Author keywords

Iron; Low temperature crystallography; N ligands; Order disorder phase transition spin crossover

Indexed keywords

CHEMICAL BONDS; CRYSTALLOGRAPHY; PHASE TRANSITIONS;

EID: 0041859574     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200351834     Document Type: Article
Times cited : (255)

References (38)
  • 3
    • 33748878612 scopus 로고
    • P. Gütlich, A. Hauser, H. Spiering, Angew. Chem. 1994, 106, 2109; Angew. Chem. Int. Ed. Engl. 1994, 33, 2024.
    • (1994) Angew. Chem. Int. Ed. Engl. , vol.33 , pp. 2024
  • 22
    • 0041397756 scopus 로고    scopus 로고
    • 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).
  • 25
    • 0042400060 scopus 로고    scopus 로고
    • 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.
  • 27
    • 84977286098 scopus 로고
    • 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).
    • (1984) Acta Crystallogr. Sect. B , vol.40 , pp. 387
    • Chandrasekhar, K.1    Bürgi, H.B.2
  • 28
    • 0042900935 scopus 로고    scopus 로고
    • note
    • The order parameter is defined as the difference between the two populations.
  • 29
    • 0041898693 scopus 로고    scopus 로고
    • note
    • Where comparable our results are close to those published earlier.
  • 31
    • 0041397755 scopus 로고    scopus 로고
    • note
    • 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.
  • 37
    • 0042400009 scopus 로고    scopus 로고
    • Empirical Absorption Correction Program, University of Göttingen, Göttingen (Germany)
    • G. M. Sheldrick, SADABS, Version 2.06, Empirical Absorption Correction Program, University of Göttingen, Göttingen (Germany), 2002.
    • (2002) SADABS, Version 2.06
    • Sheldrick, G.M.1
  • 38
    • 0004150157 scopus 로고    scopus 로고
    • University of Göttingen, Göttingen (Germany)
    • G. M. Sheldrick, SHELXL97, University of Göttingen, Göttingen (Germany), 1997.
    • (1997) SHELXL97
    • Sheldrick, G.M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.