References

This is a non-exhaustive list of some literature and web references that we find useful.

 

GENERAL COMMENTS AND GENERAL CRYSTALLOGRAPHY

 

Coles, S. J. & Gale, P. A. (2012). Chem. Sci. 3, 683-689.

Changing and challenging times for service crystallography

http://dx.doi.org/10.1039/C2SC00955B

 

Very good compendium by Phil Jeffrey, of literature references on crystallographic practice and background theory, directed to macromolecular crystallographers but useful in any context.

 

Bragg film archive at the Royal Institution 

 

 

COMPUTATIONAL TOOLS

 

Pixel

Gavezzotti, A. (2002). J. Phys. Chem. B, 106, 4145–4154.

Calculation of Intermolecular Interaction Energies by Direct Numerical Integration over Electron Densities. I. Electrostatic and Polarization Energies in Molecular Crystals

doi: 10.1021/jp0144202  


Gavezzotti, A. (2003a). J. Phys. Chem. B, 107, 2344–2353.

Calculation of Intermolecular Interaction Energies by Direct Numerical Integration over Electron Densities. 2. An Improved Polarization Model and the Evaluation of Dispersion and Repulsion Energies

doi:  10.1021/jp022288f


Gavezzotti, A. (2003b). CrystEngComm, 5, 429–438.  

Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. Part I. Philosophy

doi:   10.1039/b311831b   

 

Gavezzotti, A. (2005). J. Chem. Theory Comput. 1, 834–840.

Quantitative Ranking of Crystal Packing Modes by Systematic Calculations on Potential Energies and Vibrational Amplitudes of Molecular Dimers

doi:  10.1021/ct050091w 

 

 

CrystalExplorer17

Turner, M. J., McKinnon, J. J., Wolff, S. K., Grimwood, D. J., Spackman, P. R., Jayatilaka, D. & Spackman, M. A. (2017). Crystal Explorer17. The University of Western Australia.

http://crystalexplorer.scb.uwa.edu.au/ 

 

 

INTERACTIONS, SHAPES, CONSTANTS

 

Regarding the significance of C---H...pi interactions.

Braga, D., Grepioni, F. & Tedesco, E. (1998). Organometallics, 17,

2669–2672.  X-H---p (X= O, N, C) Hydrogen Bonds in Organometallic

Crystals.

 

Takahashi, O., Kohno, Y., Iwasaki, S., Saito, K., Iwaoka, M., Tomoda,

S., Umezawa, Y., Tauboyama, S. & Nishio, M. (2001). Bull. Chem. Soc. Jpn, 74, 2421–2430.  Hydrogen-Bond-Like Nature of the CH/π Interaction as Evidenced by Crystallographic Database Analyses and Ab Initio Molecular Orbital Calculations.

 

Halogen atoms as hydrogen-bond acceptors.

Brammer, L., Bruton, E. A. & Sherwood, P. (2001). Cryst. Growth Des. 1, 277–290. Understanding the Behavior of Halogens as Hydrogen Bond Acceptors.

 

Thallapally, P. K. & Nangia, A. (2001). CrystEngComm, 27, 1–6. A Cambridge Structural Database analysis of the C–H...Cl interaction: C–H ...Cl- and C–H...Cl–M often behave as hydrogen bonds but C–H...Cl–C is generally a van der Waals interaction.

 

van der Waals radii

 

Ilia's fragment library and his related article: Guzei, Ilia A. (2014). J. Appl. Cryst. 47, 806-809.

 

ABSORPTION CORRECTIONS

Multi-scan:

Robert. H. Blessing, Acta Cryst. (1995). A51, 33-38. An Empirical Correction for Absorption Anisotropy.

Error model and outlier rejection:

Robert H. Blessing, J. Appl. Cryst. (1997). 30, 421-426. Outlier Treatment in Data Merging.