Isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species

In the structures of the title salts, poly[[μ4-4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazol-1-ido]rubidium], [Rb(C6HN8O8)]n, (1), and its isostructural caesium analogue [Cs(C6HN8O8)n, (2), two independent cations M1 and M2 (M = Rb, Cs) are situated on a crystallographic twofold axis and on a cente...

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Autores principales:	Kostiantyn V. Domasevitch, Vira V. Ponomarova
Formato:	article
Lenguaje:	EN
Publicado:	International Union of Crystallography 2021
Materias:	crystal structure rubidium caesium nitropyrazoles energetic materials hydrogen bonding Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/e8b2b5ad8f064f1393c533c3c2bf3970
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spelling	oai:doaj.org-article:e8b2b5ad8f064f1393c533c3c2bf39702021-11-12T11:16:09ZIsostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species2056-989010.1107/S2056989021010227https://doaj.org/article/e8b2b5ad8f064f1393c533c3c2bf39702021-11-01T00:00:00Zhttp://scripts.iucr.org/cgi-bin/paper?S2056989021010227https://doaj.org/toc/2056-9890In the structures of the title salts, poly[[μ4-4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazol-1-ido]rubidium], [Rb(C6HN8O8)]n, (1), and its isostructural caesium analogue [Cs(C6HN8O8)n, (2), two independent cations M1 and M2 (M = Rb, Cs) are situated on a crystallographic twofold axis and on a center of inversion, respectively. Mutual intermolecular hydrogen bonding between the conjugate 3,5-dinitopyrazole NH-donor and 3,5-dinitropyrazole N-acceptor sites of the anions [N...N = 2.785 (2) Å for (1) and 2.832 (3) Å for (2)] governs the self-assembly of the translation-related anions in a predictable fashion. Such one-component modular construction of the organic subtopology supports the utility of the crystal-engineering approach towards designing the structures of polynitro energetic materials. The anionic chains are further linked by multiple ion–dipole interactions involving the 12-coordinate cations bonded to two pyrazole N-atoms [Rb—N = 3.1285 (16), 3.2261 (16) Å; Cs—N = 3.369 (2), 3.401 (2) Å] and all of the eight nitro O-atoms [Rb—O = 2.8543 (15)–3.6985 (16) Å; Cs—O = 3.071 (2)–3.811 (2) Å]. The resulting ionic networks follow the CsCl topological archetype, with either metal or organic ions residing in an environment of eight counter-ions. Weak lone pair–π-hole interactions [pyrazole-N atoms to NO2 groups; N...N = 2.990 (3)–3.198 (3) Å] are also relevant to the packing. The Hirshfeld surfaces and percentage two-dimensional fingerprint plots for (1) and (2) are described.Kostiantyn V. DomasevitchVira V. PonomarovaInternational Union of Crystallographyarticlecrystal structurerubidiumcaesiumnitropyrazolesenergetic materialshydrogen bondingChemistryQD1-999ENActa Crystallographica Section E: Crystallographic Communications, Vol 77, Iss 11, Pp 1109-1115 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	crystal structure rubidium caesium nitropyrazoles energetic materials hydrogen bonding Chemistry QD1-999
spellingShingle	crystal structure rubidium caesium nitropyrazoles energetic materials hydrogen bonding Chemistry QD1-999 Kostiantyn V. Domasevitch Vira V. Ponomarova Isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species
description	In the structures of the title salts, poly[[μ4-4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazol-1-ido]rubidium], [Rb(C6HN8O8)]n, (1), and its isostructural caesium analogue [Cs(C6HN8O8)n, (2), two independent cations M1 and M2 (M = Rb, Cs) are situated on a crystallographic twofold axis and on a center of inversion, respectively. Mutual intermolecular hydrogen bonding between the conjugate 3,5-dinitopyrazole NH-donor and 3,5-dinitropyrazole N-acceptor sites of the anions [N...N = 2.785 (2) Å for (1) and 2.832 (3) Å for (2)] governs the self-assembly of the translation-related anions in a predictable fashion. Such one-component modular construction of the organic subtopology supports the utility of the crystal-engineering approach towards designing the structures of polynitro energetic materials. The anionic chains are further linked by multiple ion–dipole interactions involving the 12-coordinate cations bonded to two pyrazole N-atoms [Rb—N = 3.1285 (16), 3.2261 (16) Å; Cs—N = 3.369 (2), 3.401 (2) Å] and all of the eight nitro O-atoms [Rb—O = 2.8543 (15)–3.6985 (16) Å; Cs—O = 3.071 (2)–3.811 (2) Å]. The resulting ionic networks follow the CsCl topological archetype, with either metal or organic ions residing in an environment of eight counter-ions. Weak lone pair–π-hole interactions [pyrazole-N atoms to NO2 groups; N...N = 2.990 (3)–3.198 (3) Å] are also relevant to the packing. The Hirshfeld surfaces and percentage two-dimensional fingerprint plots for (1) and (2) are described.
format	article
author	Kostiantyn V. Domasevitch Vira V. Ponomarova
author_facet	Kostiantyn V. Domasevitch Vira V. Ponomarova
author_sort	Kostiantyn V. Domasevitch
title	Isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species
title_short	Isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species
title_full	Isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species
title_fullStr	Isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species
title_full_unstemmed	Isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species
title_sort	isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species
publisher	International Union of Crystallography
publishDate	2021
url	https://doaj.org/article/e8b2b5ad8f064f1393c533c3c2bf3970
work_keys_str_mv	AT kostiantynvdomasevitch isostructuralrubidiumandcaesium435dinitropyrazol4yl35dinitropyrazolatescrystalengineeringwithpolynitroenergeticspecies AT viravponomarova isostructuralrubidiumandcaesium435dinitropyrazol4yl35dinitropyrazolatescrystalengineeringwithpolynitroenergeticspecies
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Isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species

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