Materials

Some possible materials and diffraction data to practice with are as follows. If you are interested in a particular type of material (or a particular sample, or dataset) let us know.

Organic solids: 2-ethoxybenzamide [1-2]; L-alpha-methyldopa (anhydrous and a hydrate) [3]; maprotiline hydrochloride [4]. Phentolamine.

Inorganic and metal-organic solids: [Co(NH3)5Cl]Cl2 [5]; CoCl2.H2O and MnCl2.H2O [6]; Cu(CN)-2-aminopyrazine [7] (a MOF).

  1. Pagola, S. and Stephens, P. W. “Herringbone array of hydrogen‐bonded ribbons in 2‐ethoxybenzamide from high‐resolution X‐ray powder diffraction”, Acta Cryst. C65 (2009), o583-o586. https://doi.org/10.1107/S0108270109040803
  2. https://www.youtube.com/playlist?list=PLzFrCI1KQr2OAoJk8o8UudwbXru85sOng
  3. http://www.chemspider.com/Chemical-Structure.35562.html?rid=a0845c51-4fec-44e8-8f0b-767d69c6620d
  4. http://www.chemspider.com/Chemical-Structure.64557.html?rid=18d20a0a-c810-4e00-adb1-9bd89475ca98
  5. Mohamud, S. and Pagola, S. “Revisiting the crystal structure of [Co(NH3)5Cl]Cl2 using synchrotron powder diffraction: to what extent single-crystal diffraction from 1960s got it right?”, Powder Diffraction 32 (2017) 179-186.  https://doi.org/10.1017/S0885715617000677
  6. Pagola, S.; Trowell, K.T.; Havas, K.C.; Reed, Z.D.; Chan, D.G.; Van Dongen, M.J.; DeFotis, G.C. “Crystal Structures of Manganese and Cobalt Dichloride Monohydrate and Deuteration Effects on Magnetic Behavior“, Inorganic Chemistry 52 (2013) 13341-13350. https://doi.org/10.1021/ic4013075
  7. Pagola, S., Pike, R. D., de Kraff, K. and Tronic, T. A. “Poly[u-2-aminopyrazine-k2N1:N4-u-cyanido-copper(I)]: a three-dimensional network from laboratory powder diffraction data”, Acta Cryst. (2008). C64, m134–m136. doi:10.1107/S010827010800231X