References
This is a non-exhaustive list of some useful literature and web references.
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
PatchDock
Molecular docking algorithm based on shape complementarity principles
and
FireDock
Fast interaction refinement in molecular docking
Jana2006, Jana2020, .... http://jana.fzu.cz/
Profile functions used in Jana2006
http://jana.fzu.cz/doc/powder_parameters.pdf
Public domain tools for phase identification from powder x-ray diffraction data
Crystallographica ( here ) OR point to:
https://connect.oxcryo.com/software/cglegacy/?fbclid=IwAR3FoxVVJVRiTPNSBcby54ayJPYHAb6ThZdyXCKBijYYz5n3tqYqckB74g0
QualX2 ( here ) OR point to:
http://www.ba.ic.cnr.it/softwareic/qualx/?fbclid=IwAR3xcWM0rnjT2WGlCZOWWbMtxDMS8xET4eeOnOJlXhcag46q5jiHyhJYfD4
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.
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.
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