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 

 

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.