processPIXEL: a program to generate energy-vector models from Gavezzotti'sPIXELcalculations

Journal of Applied Crystallography - Tập 47 Số 5 - Trang 1777-1780 - 2014
Andrew D. Bond1
1Department of Pharmacy, University of Copenhagen, Universitetsparken 2, Copenhagen, DK-2100, Denmark

Tóm tắt

A command-line program is presented to convert the output from Gavezzotti'sPIXELcalculations to Shishkin's energy-vector models representing the intermolecular interaction topology. The output models comprise sets of vectors joining the centres of the molecules in a crystal structure, scaled so that the vector representing the most stabilizing pairwise interaction has length equal to half of the corresponding intermolecular separation. When the energy-vector model is packed, the most stabilizing pairwise interaction is represented as a continuous line between interacting molecules, while the other intermolecular interactions are shown as discontinuous lines, with a smaller gap representing a more stabilizing interaction. The energy-vector models can be overlaid on the crystal structure using theMercuryvisualizer to enable convenient visualization of structural motifs that contribute significantly to the overall crystal packing energy.

Từ khóa


Tài liệu tham khảo

Britton, 1981, Cryst. Struct. Commun., 10, 1061

Dunitz, 2014, Cryst. Growth Des., 14, 357, 10.1021/cg401646t

Fabbiani, 2014, Chem. Commun., 50, 1817, 10.1039/C3CC48466A

Gavezzotti, 2002, J. Phys. Chem. B, 106, 4145, 10.1021/jp0144202

Gavezzotti, 2003, J. Phys. Chem. B, 107, 2344, 10.1021/jp022288f

Gavezzotti, 2011, New J. Chem., 35, 1360, 10.1039/c0nj00982b

Kim, 1985, Chem. Pharm. Bull., 33, 2641, 10.1248/cpb.33.2641

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

Shishkin, 2012, CrystEngComm, 14, 1795, 10.1039/c2ce06336k

Shishkin, 2011, CrystEngComm, 13, 800, 10.1039/C0CE00246A

Shishkin, 2013, CrystEngComm, 15, 160, 10.1039/C2CE26126J

Shishkin, 2012, CrystEngComm, 14, 8698, 10.1039/c2ce26332g

Sovago, 2014, Cryst. Growth Des., 14, 1227, 10.1021/cg401757z

Woodall, 2014, CrystEngComm, 16, 2119, 10.1039/C3CE41933A

Wright, 1981, Acta Cryst. B, 37, 1848, 10.1107/S0567740881007395

Thông tin
Thông tin xuất bản

Journal of Applied Crystallography

Tập 47 Số 5

1777-1780

Thông tin tác giả