APA2[Zn3(HPO4)4(H2O)2], a layered zincophosphate featuring template-to-framework N-H⋯O and "synergic" framework-to-template O-H⋯N hydrogen bonds and C-H⋯O interactions (APA = 2-Amino-1-phenyleneammonium, C6H9N2 +)

Joel C. Aughey; William T.A. Harrison; Alexandra M.Z. Slawin

doi:10.3390/cryst2031146

APA₂[Zn₃(HPO₄)₄(H₂O)₂], a layered zincophosphate featuring template-to-framework N-H⋯O and "synergic" framework-to-template O-H⋯N hydrogen bonds and C-H⋯O interactions (APA = 2-Amino-1-phenyleneammonium, C₆H₉N₂ ⁺)

Joel C. Aughey, William T.A. Harrison, Alexandra M.Z. Slawin

Research output: Contribution to journal › Comment/debate › peer-review

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Abstract

The crystal structure of APA₂[Zn₃(HPO₄)₄(H₂O)₂] (APA = 2-amino-1-phenylene-ammonium, C₆H₉N₂⁺) (1), as prepared by a predominantly non-aqueous synthesis, is described and compared to related compounds. 1 is built up from an alternating array of ZnO₄ and HPO₄ tetrahedra sharing vertices as Zn-O-P bonds to generate infinite anionic sheets. Within these sheets, polyhedral 4-, 6- and 8-rings are apparent. The negative charge of the inorganic layer is balanced by singly-protonated APA template cations and water molecules are also present. The components are linked by N_t-H⋯O_f, O_f-H⋯O_w, O_w-H⋯O_f and O_f-H⋯N_t (t = template, f = framework, w = water) hydrogen bonds: The last of these represents an unusual framework-to-template interaction. Weak C_t-H⋯O_f links may also play a role in consolidating the structure. Crystal data: 1 (C₁₂H₂₆N₄O₁₈P₄Zn₃), M_r = 834.36, monoclinic, C2/c (No. 15), Z = 4, a = 20.194 (8) Å, b = 8.682 (3) Å, c = 15.123 (6) Å, β = 91.510 (11)°, V = 2650.5 (17) Å³, R(F) = 0.048, wR(F²) = 0.112.

Original language	English
Pages (from-to)	1146-1154
Number of pages	9
Journal	Crystals
Volume	2
Issue number	3
Early online date	16 Aug 2012
DOIs	https://doi.org/10.3390/cryst2031146
Publication status	Published - 16 Aug 2012

Keywords

Hydrogen bonds
Layered zincophosphate
Template

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APA2[Zn3(HPO4)4(H2O)2], a Layered Zincophosphate Featuring Template-to-Framework N–HLO and “Synergic” Framework-to-Template O–HLN Hydrogen Bonds and C–HLO Interactions (APA = 2-Amino-1-phenyleneammonium, C6H9N2 + )
© 2012 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/)
Final published version, 516 KBLicence: CC BY

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APA₂[Zn₃(HPO₄)₄(H₂O)₂], a layered zincophosphate featuring template-to-framework N-H⋯O and "synergic" framework-to-template O-H⋯N hydrogen bonds and C-H⋯O interactions (APA = 2-Amino-1-phenyleneammonium, C₆H₉N₂ ⁺). / Aughey, Joel C.; Harrison, William T.A.; Slawin, Alexandra M.Z.
In: Crystals, Vol. 2, No. 3, 16.08.2012, p. 1146-1154.

Research output: Contribution to journal › Comment/debate › peer-review

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abstract = "The crystal structure of APA2[Zn3(HPO4)4(H2O)2] (APA = 2-amino-1-phenylene-ammonium, C6H9N2+) (1), as prepared by a predominantly non-aqueous synthesis, is described and compared to related compounds. 1 is built up from an alternating array of ZnO4 and HPO4 tetrahedra sharing vertices as Zn-O-P bonds to generate infinite anionic sheets. Within these sheets, polyhedral 4-, 6- and 8-rings are apparent. The negative charge of the inorganic layer is balanced by singly-protonated APA template cations and water molecules are also present. The components are linked by Nt-H⋯Of, Of-H⋯Ow, Ow-H⋯Of and Of-H⋯Nt (t = template, f = framework, w = water) hydrogen bonds: The last of these represents an unusual framework-to-template interaction. Weak Ct-H⋯Of links may also play a role in consolidating the structure. Crystal data: 1 (C12H26N4O18P4Zn3), Mr = 834.36, monoclinic, C2/c (No. 15), Z = 4, a = 20.194 (8) {\AA}, b = 8.682 (3) {\AA}, c = 15.123 (6) {\AA}, β = 91.510 (11)°, V = 2650.5 (17) {\AA}3, R(F) = 0.048, wR(F2) = 0.112.",

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AU - Slawin, Alexandra M.Z.

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N2 - The crystal structure of APA2[Zn3(HPO4)4(H2O)2] (APA = 2-amino-1-phenylene-ammonium, C6H9N2+) (1), as prepared by a predominantly non-aqueous synthesis, is described and compared to related compounds. 1 is built up from an alternating array of ZnO4 and HPO4 tetrahedra sharing vertices as Zn-O-P bonds to generate infinite anionic sheets. Within these sheets, polyhedral 4-, 6- and 8-rings are apparent. The negative charge of the inorganic layer is balanced by singly-protonated APA template cations and water molecules are also present. The components are linked by Nt-H⋯Of, Of-H⋯Ow, Ow-H⋯Of and Of-H⋯Nt (t = template, f = framework, w = water) hydrogen bonds: The last of these represents an unusual framework-to-template interaction. Weak Ct-H⋯Of links may also play a role in consolidating the structure. Crystal data: 1 (C12H26N4O18P4Zn3), Mr = 834.36, monoclinic, C2/c (No. 15), Z = 4, a = 20.194 (8) Å, b = 8.682 (3) Å, c = 15.123 (6) Å, β = 91.510 (11)°, V = 2650.5 (17) Å3, R(F) = 0.048, wR(F2) = 0.112.

AB - The crystal structure of APA2[Zn3(HPO4)4(H2O)2] (APA = 2-amino-1-phenylene-ammonium, C6H9N2+) (1), as prepared by a predominantly non-aqueous synthesis, is described and compared to related compounds. 1 is built up from an alternating array of ZnO4 and HPO4 tetrahedra sharing vertices as Zn-O-P bonds to generate infinite anionic sheets. Within these sheets, polyhedral 4-, 6- and 8-rings are apparent. The negative charge of the inorganic layer is balanced by singly-protonated APA template cations and water molecules are also present. The components are linked by Nt-H⋯Of, Of-H⋯Ow, Ow-H⋯Of and Of-H⋯Nt (t = template, f = framework, w = water) hydrogen bonds: The last of these represents an unusual framework-to-template interaction. Weak Ct-H⋯Of links may also play a role in consolidating the structure. Crystal data: 1 (C12H26N4O18P4Zn3), Mr = 834.36, monoclinic, C2/c (No. 15), Z = 4, a = 20.194 (8) Å, b = 8.682 (3) Å, c = 15.123 (6) Å, β = 91.510 (11)°, V = 2650.5 (17) Å3, R(F) = 0.048, wR(F2) = 0.112.

KW - Hydrogen bonds

KW - Layered zincophosphate

KW - Template

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M3 - Comment/debate

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JO - Crystals

JF - Crystals

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