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Dibasic 3,30-dinitro-4,40-bipyrazole-1,10-diides of K, Rb and Cs reveal metal-selective ring-p over ring-π coordination.

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Title: Dibasic 3,30-dinitro-4,40-bipyrazole-1,10-diides of K, Rb and Cs reveal metal-selective ring-p over ring-π coordination.
Authors: Domasevitch, Kostiantyn V.1 dk@univ.kiev.ua, Ponomarova, Vira V.
Source: Acta Crystallographica Section E: Crystallographic Communications. Jun2026, Vol. 82 Issue 6, p683-691. 24p.
Subjects: Alkali metal ions, Pyrazolates, Coordinate covalent bond, Alkali metals
Abstract: Three new alkali metal pyrazolate salts, namely, poly[[.-3,30-dinitro-4,40-bipyrazole-1,10-diido]dipotassium], [K2(C6H2N6O4)]n, (1), its rubidium analogue [Rb2(C6H2N6O4)]n, (2), and poly[[[1-3,30-dinitro-4,40-bipyrazole-1,10-diido]-dicaesium] monohydrate], {[Cs2(C6H2N6O4)]·H2O}n, (3), suggest that the electron-depleted nitropyrazolates may be still functional as efficient 1-donors toward late alkali metal ions. The three-dimensional structures of 1 and 2 are very similar, being governed by k4-k¹:k¹:k¹:k¹ coordination of the pyrazolate anions as hard Lewis bases [K--N = 2.783 (3)-2.956 (3); Rb--N = 2.930 (4)-3.194 (4) A ° ]. In contrast, the structure of 3 reveals a dominant significance for the pyrazolate-1 coordination, which produces two distinct motifs in the forms of finite Cs--1 arrangement [Cs--ring centroid distance = 3.389 (3) A ° ] and onedimensional --Cs--(1--Cs)n-- sandwiches with slightly larger Cs--1 separations at 3.474 (3) and 3.587 (3) A °. Weaker ion-dipole interactions with the nitro-O donors, at the distances approaching the sums of corresponding ionic radii, are relevant for the entire series and they complete typically high coordination numbers of the metal ions [CN = 8, 9]. These findings may find use in the construction of ion-selective receptors since the existing examples for the coordinative discrimination of the late alkali metal ions, beyond the ion-cavity size match considerations, are still rare. [ABSTRACT FROM AUTHOR]
Copyright of Acta Crystallographica Section E: Crystallographic Communications is the property of International Union of Crystallography - IUCr and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Dibasic 3,30-dinitro-4,40-bipyrazole-1,10-diides of K, Rb and Cs reveal metal-selective ring-p over ring-π coordination.
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  Data: <searchLink fieldCode="AR" term="%22Domasevitch%2C+Kostiantyn+V%2E%22">Domasevitch, Kostiantyn V.</searchLink><relatesTo>1</relatesTo><i> dk@univ.kiev.ua</i><br /><searchLink fieldCode="AR" term="%22Ponomarova%2C+Vira+V%2E%22">Ponomarova, Vira V.</searchLink>
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  Data: <searchLink fieldCode="JN" term="%22Acta+Crystallographica+Section+E%3A+Crystallographic+Communications%22">Acta Crystallographica Section E: Crystallographic Communications</searchLink>. Jun2026, Vol. 82 Issue 6, p683-691. 24p.
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  Data: <searchLink fieldCode="DE" term="%22Alkali+metal+ions%22">Alkali metal ions</searchLink><br /><searchLink fieldCode="DE" term="%22Pyrazolates%22">Pyrazolates</searchLink><br /><searchLink fieldCode="DE" term="%22Coordinate+covalent+bond%22">Coordinate covalent bond</searchLink><br /><searchLink fieldCode="DE" term="%22Alkali+metals%22">Alkali metals</searchLink>
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  Data: Three new alkali metal pyrazolate salts, namely, poly[[.-3,30-dinitro-4,40-bipyrazole-1,10-diido]dipotassium], [K2(C6H2N6O4)]n, (1), its rubidium analogue [Rb2(C6H2N6O4)]n, (2), and poly[[[1-3,30-dinitro-4,40-bipyrazole-1,10-diido]-dicaesium] monohydrate], {[Cs2(C6H2N6O4)]·H2O}n, (3), suggest that the electron-depleted nitropyrazolates may be still functional as efficient 1-donors toward late alkali metal ions. The three-dimensional structures of 1 and 2 are very similar, being governed by k4-k¹:k¹:k¹:k¹ coordination of the pyrazolate anions as hard Lewis bases [K--N = 2.783 (3)-2.956 (3); Rb--N = 2.930 (4)-3.194 (4) A ° ]. In contrast, the structure of 3 reveals a dominant significance for the pyrazolate-1 coordination, which produces two distinct motifs in the forms of finite Cs--1 arrangement [Cs--ring centroid distance = 3.389 (3) A ° ] and onedimensional --Cs--(1--Cs)n-- sandwiches with slightly larger Cs--1 separations at 3.474 (3) and 3.587 (3) A °. Weaker ion-dipole interactions with the nitro-O donors, at the distances approaching the sums of corresponding ionic radii, are relevant for the entire series and they complete typically high coordination numbers of the metal ions [CN = 8, 9]. These findings may find use in the construction of ion-selective receptors since the existing examples for the coordinative discrimination of the late alkali metal ions, beyond the ion-cavity size match considerations, are still rare. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Acta Crystallographica Section E: Crystallographic Communications is the property of International Union of Crystallography - IUCr and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Text: English
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        Type: general
      – SubjectFull: Pyrazolates
        Type: general
      – SubjectFull: Coordinate covalent bond
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      – SubjectFull: Alkali metals
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      – TitleFull: Dibasic 3,30-dinitro-4,40-bipyrazole-1,10-diides of K, Rb and Cs reveal metal-selective ring-p over ring-π coordination.
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              Text: Jun2026
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              Y: 2026
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