Hirshfeld surface analysis

CrystEngComm - Tập 11 Số 1 - Trang 19-32
Mark A. Spackman1, Dylan Jayatilaka1
1Chemistry - M313, School of Biomedical, Biomolecular & Chemical Sciences, University of Western Australia, Crawley, WA, Australia

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G. R. Desiraju , Crystal Engineering: The Design of Organic Solids, Elsevier, Amsterdam, 1989

Aakeröy, 2001, Aust. J. Chem., 54, 409, 10.1071/CH01133

K. R. Seddon , in Crystal Engineering. The Design and Application of Functional Solids, ed. K. R. Seddonand M. Zaworotko, Kluwer Academic, Amsterdam, 1999, pp. 1–28

Allen, 2002, Acta Crystallogr., Sect. B: Struct. Sci., 58, 380, 10.1107/S0108768102003890

Desiraju, 1997, Chem. Commun., 1475, 10.1039/a607149j

A. Nangia and G. R.Desiraju, in Design of Organic Solids, ed. E. Weber, Springer-Verlag, Berlin, 1998, pp. 57–95

Spackman, 1997, Chem. Phys. Lett., 267, 215, 10.1016/S0009-2614(97)00100-0

Barsky, 2008, New J. Chem., 32, 1747, 10.1039/b812017j

R. F. W. Bader , Atoms in Molecules—A Quantum Theory, Oxford University Press, Oxford, 1990

Hirshfeld, 1977, Theor. Chim. Acta, 44, 129, 10.1007/BF00549096

P. Coppens , G.Moss and N. K.Hansen, in Computing in Crystallography, ed. R. Diamond, S. Ramaseshan and K. Venkatesan, Indian Academy of Sciences, Bangalore, 1980, pp. 16.01–16.18

Hirshfeld, 1980, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem., 36, 406, 10.1107/S0567740880003366

Moss, 1980, Chem. Phys. Lett., 75, 298, 10.1016/0009-2614(80)80518-5

McKinnon, 1998, Chem.–Eur. J., 4, 2136, 10.1002/(SICI)1521-3765(19981102)4:11<2136::AID-CHEM2136>3.0.CO;2-G

McKinnon, 2004, Acta Crystallogr., Sect. B: Struct. Sci., 60, 627, 10.1107/S0108768104020300

S. K. Wolff , D. J.Grimwood, J. J.McKinnon, D.Jayatilaka and M. A.Spackman, CrystalExplorer 2.1, (2007) University of Western Australia (http://hirshfeldsurface.net/CrystalExplorer), Perth

Mitchell, 2000, J. Comput. Chem., 21, 933, 10.1002/1096-987X(200008)21:11<933::AID-JCC3>3.0.CO;2-F

Hehre, 1970, J. Am. Chem. Soc., 92, 2191, 10.1021/ja00711a001

Hehre, 1969, J. Chem. Phys., 51, 2657, 10.1063/1.1672392

Stewart, 1965, J. Chem. Phys., 42, 3175, 10.1063/1.1696397

McKinnon, 1998, Chem. Commun., 2071, 10.1039/a804691c

F. H. Allen , D. G.Watson, L.Brammer, A. G.Orpen and R.Taylor, in International Tables for Crystallography, ed. E. Prince, Springer Verlag, Berlin, 3rd edn, 2004, vol. C: Mathematical, physical and chemical tables, pp. 790–811

Spackman, 2007, CrystEngComm, 10, 377

Macrae, 2008, J. Appl. Crystallogr., 41, 466, 10.1107/S0021889807067908

Fabbiani, 2007, CrystEngComm, 9, 728, 10.1039/b708303n

The Language of Shape, ed. S. Hyde, S. Andersson, K. Larsson, Z. Blum, T. Landh, S. Lidin and B. W. Ninham, Elsevier, Amsterdam, 1997

Spackman, 2002, CrystEngComm, 4, 378, 10.1039/B203191B

McKinnon, 2007, Cryst. Growth Des., 7, 755, 10.1021/cg060773k

Moggach, 2008, Crystallogr. Rev., 14, 143, 10.1080/08893110802037945

Parkin, 2007, CrystEngComm, 9, 648, 10.1039/b704177b

Barr, 2005, J. Appl. Crystallogr., 38, 833, 10.1107/S0021889805021308

Clark, 2008, Cryst. Growth Des., 8, 890, 10.1021/cg070632y

Aburaya, 2008, Cryst. Growth Des., 8, 1013, 10.1021/cg701011r

McKinnon, 2007, Chem. Commun., 3814, 10.1039/b704980c

Munshi, 2008, CrystEngComm, 10, 197, 10.1039/B712869J

Spackman, 2008, CrystEngComm, 10, 377

M. J. Frisch , G. W.Trucks, H. B.Schlegel, G. E.Scuseria, M. A.Robb, J. R.Cheeseman, J. A.Montgomery, T.Vreven, K. N.Kudin, J. C.Burant, J. M.Millam, S. S.Iyengar, J.Tomasi, V.Barone, B.Mennucci, M.Cossi, G.Scalmani, N.Rega, G. A.Petersson, H.Nakatsuji, M.Hada, M.Ehara, K.Toyota, R.Fukuda, J.Hasegawa, M.Ishida, T.Nakajima, Y.Honda, O.Kitao, H.Nakai, M.Klene, X.Li, J. E.Knox, H. P.Hratchian, J. B.Cross, V.Bakken, C.Adamo, J.Jaramillo, R.Gomperts, R. E.Stratmann, O.Yazyev, A. J.Austin, R.Cammi, C.Pomelli, J. W.Ochterski, P. Y.Ayala, K.Morokuma, G. A.Voth, P.Salvador, J. J.Dannenberg, V. G.Zakrzewski, S.Dapprich, A. D.Daniels, M. C.Strain, O.Farkas, D. K.Malick, A. D.Rabuck, K.Raghavachari, J. B.Foresman, J. V.Ortiz, Q.Cui, A. G.Baboul, S.Clifford, J.Cioslowski, B. B.Stefanov, G.Liu, A.Liashenko, P.Piskorz, I.Komaromi, R. L.Martin, D. J.Fox, T.Keith, M. A.Al-Laham, C. Y.Peng, A.Nanayakkara, M.Challacombe, P. M. W.Gill, B.Johnson, W.Chen, M. W.Wong, C.Gonzalez and J. A.Pople, Gaussian 03, Revision C.02, (2004) Gaussian, Inc., Wallingford CT

Gruber, 2007, Acta Crystallogr., Sect. D: Biol. Crystallogr., 63, 50, 10.1107/S0907444906046762

McCoy, 1997, J. Mol. Biol., 268, 570, 10.1006/jmbi.1997.0987

Muzet, 2003, Proc. Natl. Acad. Sci. U. S. A., 100, 8742, 10.1073/pnas.1432955100

Makha, 2007, Chem.–Eur. J., 13, 3907, 10.1002/chem.200601188

Norret, 2008, New J. Chem., 32, 808, 10.1039/b718937k

Pendas, 2002, J. Chem. Phys., 117, 1017, 10.1063/1.1483851

Desiraju, 2007, Angew. Chem., Int. Ed., 46, 8342, 10.1002/anie.200700534

Schmidt, 1971, Pure Appl. Chem., 27, 647, 10.1351/pac197127040647

Herbstein, 1991, J. Appl. Crystallogr., 24, 1080, 10.1107/S0021889891009184

Hirshfeld, 1979, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Cryst., 35, 366, 10.1107/S0567739479000942

Mirsky, 1993, Acta Chim. Hung., 130, 197

A. I. Kitaigorodsky , Organic Chemical Crystallography, Consultants Bureau, New York, 1961

A. I. Kitaigorodsky , Molecular crystals and molecules, Academic Press, New York, 1973

B. K. Vainshtein , V. M.Fridkin and V. L.Indenbom, Modern Crystallography II, Springer-Verlag, Berlin, 1982

D. Jayatilaka , D. J.Grimwood, A.Lee, A.Lemay, A. J.Russell, C.Taylor, S. K.Wolff, P.Cassam-Chenai and A.Whitton, TONTO—A system for computational chemistry, 2006

Easton, 1996, Theor. Chim. Acta, 93, 281, 10.1007/BF01127507

Li, 1998, Theor. Chem. Acc., 99, 192, 10.1007/s002140050323

Wilson, 2007, Crystallogr. Rev., 13, 143, 10.1080/08893110701565913

Middlemiss, 2007, CrystEngComm, 9, 777, 10.1039/b703181e