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Volumn 13, Issue 6, 2011, Pages 1804-1813

Visualisation and characterisation of voids in crystalline materials

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Indexed keywords


EID: 79952182412     PISSN: 14668033     EISSN: 14668033     Source Type: Journal    
DOI: 10.1039/c0ce00683a     Document Type: Article
Times cited : (461)

References (67)
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    • An alternative geometric method is based on Voronoi-Dirichlet polyhedra; see:
    • M. A. Spackman D. Jayatilaka CrystEngComm 2009 11 19 32
    • (2009) CrystEngComm , vol.11 , pp. 19-32
    • Spackman, M.A.1    Jayatilaka, D.2
  • 27
    • 0001129666 scopus 로고    scopus 로고
    • Because hydrogen is the most common atom on the periphery of organic molecules, and is known to exhibit a substantial contraction upon chemical bonding, two models were explored for H atoms: an uncontracted H atom (with orbital exponent equal to 1.0 au), and a contracted H atom with a "standard molecular" exponent of 1.24 au. The use of a contracted hydrogen atom proved to be far superior, and has been employed in all of our subsequent work, including the definition of Hirshfeld surfaces
    • A. S. Mitchell M. A. Spackman J. Comput. Chem. 2000 21 933 942
    • (2000) J. Comput. Chem. , vol.21 , pp. 933-942
    • Mitchell, A.S.1    Spackman, M.A.2
  • 30
    • 41649111479 scopus 로고    scopus 로고
    • University of Western Australia, Perth
    • S. K. Wolff, D. J. Grimwood, J. J. McKinnon, M. J. Turner, D. Jayatilaka and M. A. Spackman, CrystalExplorer 2.2, University of Western Australia, Perth, 2010, http://hirshfeldsurface.net. This latest version incorporates the methods described in this work in addition to a number of other new features. It is currently undergoing testing and will soon be made available free of charge for academic non-commerical use
    • (2010) CrystalExplorer 2.2
    • Wolff, S.K.1    Grimwood, D.J.2    McKinnon, J.J.3    Turner, M.J.4    Jayatilaka, D.5    Spackman, M.A.6
  • 35
    • 11144241037 scopus 로고    scopus 로고
    • Ala-Val (abbreviated AV, CSD refcode XUDVOH01), Val-Ala (VA, WIRYEB02), Ala-Ile (AI, HEGLOV), Val-Val (VV, HEGLUB), Ile-Ala (IA, AQARUF01), Ile-Val (IV, HEGMAI), Val-Ile (VI, HEGMEM) and Leu-Ser (LS, JAZBOC01). The isopropyl group of the valine residue is disordered in XUDVOH01 and HEGMEM, and for these two structures the major orientation was selected and given an occupancy of one for the purposes of our analyses
    • D. V. Soldatov I. L. Moudrakovski J. A. Ripmeester Angew. Chem., Int. Ed. 2004 43 6308 6311
    • (2004) Angew. Chem., Int. Ed. , vol.43 , pp. 6308-6311
    • Soldatov, D.V.1    Moudrakovski, I.L.2    Ripmeester, J.A.3
  • 51
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    • Note
    • 4O clusters when calculating the procrystal electron density
  • 58
    • 0003501421 scopus 로고    scopus 로고
    • Academic Press, London, UK, Although Snurr and co-workers have employed the solvent accessible surface in their recent work, with surface areas calculated via a Monte Carlo integration technique, it is not possible to make a direct comparison with their results as they did not provide any details about treatment of disorder and missing H atoms in the various structures. Moreover, different publications seem to report quite different surface areas for some of these MOFs, by as much as 30%
    • F. Rouquerol, J. Rouquerol and K. Sing, Adsorption by Powders & Porous Solids, Academic Press, London, UK, 1999
    • (1999) Adsorption by Powders & Porous Solids
    • Rouquerol, F.1    Rouquerol, J.2    Sing, K.3
  • 64
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    • CSD refcodes are RAYPUD (COF-1), RAYQAK (COF-5), REZVIC (COF-102), REZVOI (COF-103), REZVUO (COF-105) and REZWAV (COF-108). Coordinates of any guest/solvent molecules were removed, and most COF crystal structures required the addition of hydrogen atoms using mercury
    • S. Wan J. Guo J. Kim H. Ihee D. L. Jiang Angew. Chem., Int. Ed. 2008 47 8826 8830
    • (2008) Angew. Chem., Int. Ed. , vol.47 , pp. 8826-8830
    • Wan, S.1    Guo, J.2    Kim, J.3    Ihee, H.4    Jiang, D.L.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.