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




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

Changing and challenging times for service crystallography


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 




Public domain tools for phase identification from powder x-ray diffraction data

Crystallographica   ( here )   OR point to:

QualX2   ( here )  OR point to:


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 




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. 





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



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.




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.