Hostname: page-component-cd9895bd7-jkksz Total loading time: 0 Render date: 2024-12-24T05:38:45.197Z Has data issue: false hasContentIssue false

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

Published online by Cambridge University Press:  17 November 2014

Gerzon E. Delgado*
Affiliation:
Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela
Lis E. Fernández
Affiliation:
Instituto de Química Orgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, 4000 S.M. de Tucumán, Argentina
Angelina C. Coronel
Affiliation:
Instituto de Química Orgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, 4000 S.M. de Tucumán, Argentina
Eduardo L. Varetti
Affiliation:
Centro de Química Inorgánica, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C. Correo 962, 1900 La Plata, Argentina
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]

Abstract

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 M20 = 56.0 and F30 = 43.8 (0.0079, 87)]. All measured lines were indexed and are consistent with the monoclinic I2/c space group.

Type
New Diffraction Data
Copyright
Copyright © International Centre for Diffraction Data 2014 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Allen, F. H. (2002). “The Cambridge Structural Database: a quarter of a million crystal structures and rising,” Acta Crystallogr. B: Struct. Sci. 58, 380388.CrossRefGoogle ScholarPubMed
Boultif, A. and Louër, D. (2004). “Powder pattern indexing with the dichotomy method,” J. Appl. Crystallogr. 37, 724731.Google Scholar
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.Google Scholar
CSD Cambridge Structure Database (2014). version 5.35, Cambridge Crystallographic Data Centre, Cambridge, UK.Google Scholar
de Wolff, P. M. (1968). “A simplified criterion for the reliability of a powder pattern indexing,” J. Appl. Crystallogr. 1, 108113.Google Scholar
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.Google Scholar
ICDD (2011). PDF-2 2011 (Database), edited by Kabekkodu, S., International Centre for Diffraction Data, Newtown Square, PA, USA.Google Scholar
Konnert, J. A. and Britton, D. (1971). “The crystal and molecular structure of methylene dithiocyanate,” Acta Crystallogr. B: Struct. Sci. 27, 781786.Google Scholar
Le Bail, A. (2005). “Whole powder pattern decomposition methods and applications: a retrospection,” Powder Diffr. 20, 316326.Google Scholar
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.Google Scholar
Muthusubramanian, L., Sundara Rao, V. S., and Mitra, R. B. (2003). “Convenient synthesis of methylene bisthiocyanate as microbiocide,” J. Clean. Prod. 11, 695697.Google Scholar
Rodriguez-Carvajal, J. (2013). Fullprof, version 5.3, LLB, CEA-CNRS, France.Google Scholar
Roisnel, T. and Rodriguez-Carvajal, J. (2001). “WinPLOTR: a Windows tool for powder diffraction patterns analysis,” Mater. Sci. Forum 378–381, 118123.Google Scholar
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.Google Scholar
Supplementary material: PDF

Delgado Supplementary Material

Supplementary Material

Download Delgado Supplementary Material(PDF)
PDF 68.2 KB