Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)

Single crystals of the high-temperature form I of [Co(NCS)2(DMAP)2] (DMAP = 4-dimethylaminopyridine, C7H10N2) were obtained accidentally by the reaction of Co(NCS)2 with DMAP at slightly elevated temperatures under kinetic control. This modification crystallizes in the monoclinic space group P21/m a...

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Autores principales:	Christoph Krebs, Inke Jess, Christian Näther
Formato:	article
Lenguaje:	EN
Publicado:	International Union of Crystallography 2021
Materias:	crystal structure polymorphism cobalt(ii)thiocyanate hydrogen bonding Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/55131ba6170a4cb9b081c6b48b8d829c
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spelling	oai:doaj.org-article:55131ba6170a4cb9b081c6b48b8d829c2021-11-12T11:16:09ZComparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)2056-989010.1107/S2056989021010422https://doaj.org/article/55131ba6170a4cb9b081c6b48b8d829c2021-11-01T00:00:00Zhttp://scripts.iucr.org/cgi-bin/paper?S2056989021010422https://doaj.org/toc/2056-9890Single crystals of the high-temperature form I of [Co(NCS)2(DMAP)2] (DMAP = 4-dimethylaminopyridine, C7H10N2) were obtained accidentally by the reaction of Co(NCS)2 with DMAP at slightly elevated temperatures under kinetic control. This modification crystallizes in the monoclinic space group P21/m and is isotypic with the corresponding Zn compound. The asymmetric unit consists of one crystallographically independent Co cation and two crystallographically independent thiocyanate anions that are located on a crystallographic mirror plane and one DMAP ligand (general position). In its crystal structure the discrete complexes are linked by C—H...S hydrogen bonds into a three-dimensional network. For comparison, the crystal structure of the known low-temperature form II, which is already thermodynamically stable at room temperature, was redetermined at the same temperature. In this polymorph the complexes are connected by C—H...S and C—H...N hydrogen bonds into a three-dimensional network. At 100 K the density of the high-temperature form I (ρ = 1.462 g cm−3) is higher than that of the low-temperature form II (ρ = 1.457 g cm−3), which is in contrast to the values determined by XRPD at room temperature. Therefore, these two forms represent an exception to the Kitaigorodskii density rule, for which extensive intermolecular hydrogen bonding in form II might be responsible.Christoph KrebsInke JessChristian NätherInternational Union of Crystallographyarticlecrystal structurepolymorphismcobalt(ii)thiocyanatehydrogen bondingChemistryQD1-999ENActa Crystallographica Section E: Crystallographic Communications, Vol 77, Iss 11, Pp 1120-1125 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	crystal structure polymorphism cobalt(ii)thiocyanate hydrogen bonding Chemistry QD1-999
spellingShingle	crystal structure polymorphism cobalt(ii)thiocyanate hydrogen bonding Chemistry QD1-999 Christoph Krebs Inke Jess Christian Näther Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)
description	Single crystals of the high-temperature form I of [Co(NCS)2(DMAP)2] (DMAP = 4-dimethylaminopyridine, C7H10N2) were obtained accidentally by the reaction of Co(NCS)2 with DMAP at slightly elevated temperatures under kinetic control. This modification crystallizes in the monoclinic space group P21/m and is isotypic with the corresponding Zn compound. The asymmetric unit consists of one crystallographically independent Co cation and two crystallographically independent thiocyanate anions that are located on a crystallographic mirror plane and one DMAP ligand (general position). In its crystal structure the discrete complexes are linked by C—H...S hydrogen bonds into a three-dimensional network. For comparison, the crystal structure of the known low-temperature form II, which is already thermodynamically stable at room temperature, was redetermined at the same temperature. In this polymorph the complexes are connected by C—H...S and C—H...N hydrogen bonds into a three-dimensional network. At 100 K the density of the high-temperature form I (ρ = 1.462 g cm−3) is higher than that of the low-temperature form II (ρ = 1.457 g cm−3), which is in contrast to the values determined by XRPD at room temperature. Therefore, these two forms represent an exception to the Kitaigorodskii density rule, for which extensive intermolecular hydrogen bonding in form II might be responsible.
format	article
author	Christoph Krebs Inke Jess Christian Näther
author_facet	Christoph Krebs Inke Jess Christian Näther
author_sort	Christoph Krebs
title	Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)
title_short	Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)
title_full	Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)
title_fullStr	Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)
title_full_unstemmed	Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)
title_sort	comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(ii)
publisher	International Union of Crystallography
publishDate	2021
url	https://doaj.org/article/55131ba6170a4cb9b081c6b48b8d829c
work_keys_str_mv	AT christophkrebs comparisonofthecrystalstructuresofthelowandhightemperatureformsofbis4dimethylaminopyridinedithiocyanatocobaltii AT inkejess comparisonofthecrystalstructuresofthelowandhightemperatureformsofbis4dimethylaminopyridinedithiocyanatocobaltii AT christiannather comparisonofthecrystalstructuresofthelowandhightemperatureformsofbis4dimethylaminopyridinedithiocyanatocobaltii
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Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)

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