Skip to main content Accessibility help

X-ray powder diffraction data for methylene bis(thiocyanate) CH2(SCN)2, a microbicide for water-treatment purposes

  • Gerzon E. Delgado (a1), Lis E. Fernández (a2), Angelina C. Coronel (a2) and Eduardo L. Varetti (a3)


X-ray powder diffraction data, unit-cell parameters, and space group for methylene bis(thiocyanate) (C3H2N2S2) are reported [a = 6.6888(4) Å, b = 8.0616(6) Å, c = 11.089(1) Å, β = 105.33(1), Z = 4, unit-cell volume V = 576.68(7) Å3, with M 20 = 56.0 and F 30 = 43.8 (0.0079, 87)]. All measured lines were indexed and are consistent with the monoclinic I2/c space group.


Corresponding author

a) Author to whom correspondence should be addressed. Electronic mail:


Hide All
Allen, F. H. (2002). “The Cambridge Structural Database: a quarter of a million crystal structures and rising,” Acta Crystallogr. B: Struct. Sci. 58, 380388.
Boultif, A. and Louër, D. (2004). “Powder pattern indexing with the dichotomy method,” J. Appl. Crystallogr. 37, 724731.
Braun, C., Birck, R., Singer, M. V., Schnuelle, P., van der Woude, F. J., and Löhr, M. (2006). “Life-threatening intoxication with methylene bis(thiocyanate): clinical picture and pitfalls. A case report,” BMC Emergen. Med. 6, 14.
CSD Cambridge Structure Database (2014). version 5.35, Cambridge Crystallographic Data Centre, Cambridge, UK.
de Wolff, P. M. (1968). “A simplified criterion for the reliability of a powder pattern indexing,” J. Appl. Crystallogr. 1, 108113.
Fernández, L. E., Gómez, A. A., Tótaro, R. M., Coronel, A. C., and Varetti, E. L. (2013). “Experimental and theoretical vibrational study of methylene bis(thiocyanate), CH2(SCN)2. A comparison with thiocyanogen, (SCN)2 ,” Spectrochim. Acta A, 110, 233240.
ICDD (2011). PDF-2 2011 (Database), edited by Kabekkodu, S., International Centre for Diffraction Data, Newtown Square, PA, USA.
Konnert, J. A. and Britton, D. (1971). “The crystal and molecular structure of methylene dithiocyanate,” Acta Crystallogr. B: Struct. Sci. 27, 781786.
Le Bail, A. (2005). “Whole powder pattern decomposition methods and applications: a retrospection,” Powder Diffr. 20, 316326.
Mighell, A. D., Hubbard, C. R., and Stalick, J. K. (1981). NBS*AIDS80: a Fortran program for crystallographic data evaluation. National Bureau of Standards (USA), Technical Note 1141.
Muthusubramanian, L., Sundara Rao, V. S., and Mitra, R. B. (2003). “Convenient synthesis of methylene bisthiocyanate as microbiocide,” J. Clean. Prod. 11, 695697.
Rodriguez-Carvajal, J. (2013). Fullprof, version 5.3, LLB, CEA-CNRS, France.
Roisnel, T. and Rodriguez-Carvajal, J. (2001). “WinPLOTR: a Windows tool for powder diffraction patterns analysis,” Mater. Sci. Forum 378–381, 118123.
Smith, G. S. and Snyder, R. L. (1979). “FN: a criterion for rating powder diffraction patterns and evaluating the reliability of powder-pattern indexing,” J. Appl. Crystallogr. 12, 6065.


Type Description Title
Supplementary materials

Delgado Supplementary Material
Supplementary Material

 PDF (68 KB)
68 KB


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed