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Crystal Structure and Theoretical Studies of Tetrahytrate(1-H-1,2,4-triazole-3,5-dicarboxylicacid)nickel 被引量:2

Crystal Structure and Theoretical Studies of Tetrahytrate(1-H-1,2,4-triazole-3,5-dicarboxylicacid)nickel
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摘要 A new compound, [Ni(Hdctrz)(H2O)4](1, H3dctrz = 1-H-1,2,4-triazole-3,5-dicarboxylic acid), has been successfully synthesized via slow evaporation. The structure of 1 was characterized by FT-IR, elemental analysis and single-crystal X-ray diffraction. Compound 1 crystallizes in monoclinic, space group P21/c with a = 6.871(1), b = 11.468(1), c = 12.178(1) A, b = 101.291(1)o, V = 941.01(16) A3, Z = 4, C4H9N3O8Ni, Mr = 285.85, Dc = 2.018 g·cm–3, m = 2.10 mm–1, F(000) = 584, GOOF = 1.025, the final R = 0.0515 and wR = 0.2125 for 1404 observed reflections(I 〉 2s(I)). The crystal structure is assembled by a slightly distorted {NiNO5} octahedral geometry and hydrogen bonds viz. N–H…O, O–H…O, C–O…π and π···π weak interactions. A rare π···π interaction from triazolate and carboxylate is affirmed through the molecular orbitals(MO) of three adjacent Ni CN molecules. The 3D Hirshfeld surface analysis was employed to gain additional insight into the interactions responsible for the packing of compound 1. Quantitative examination of 2D fingerprint plots revealed, amongst others, the dominating participation of O···H, N···H and π···π interactions in the molecular packing. A new compound, [Ni(Hdctrz)(H2O)4](1, H3dctrz = 1-H-1,2,4-triazole-3,5-dicarboxylic acid), has been successfully synthesized via slow evaporation. The structure of 1 was characterized by FT-IR, elemental analysis and single-crystal X-ray diffraction. Compound 1 crystallizes in monoclinic, space group P21/c with a = 6.871(1), b = 11.468(1), c = 12.178(1) A, b = 101.291(1)o, V = 941.01(16) A3, Z = 4, C4H9N3O8Ni, Mr = 285.85, Dc = 2.018 g·cm–3, m = 2.10 mm–1, F(000) = 584, GOOF = 1.025, the final R = 0.0515 and wR = 0.2125 for 1404 observed reflections(I 〉 2s(I)). The crystal structure is assembled by a slightly distorted {NiNO5} octahedral geometry and hydrogen bonds viz. N–H…O, O–H…O, C–O…π and π···π weak interactions. A rare π···π interaction from triazolate and carboxylate is affirmed through the molecular orbitals(MO) of three adjacent Ni CN molecules. The 3D Hirshfeld surface analysis was employed to gain additional insight into the interactions responsible for the packing of compound 1. Quantitative examination of 2D fingerprint plots revealed, amongst others, the dominating participation of O···H, N···H and π···π interactions in the molecular packing.
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第8期1334-1340,共7页 结构化学(英文)
基金 Supported by the National Natural Science Foundation of China(No.21571118) Shanxi Scholarship Council of China(2013-026)
关键词 1-H-1 2 4-triazole-3 5-dicarboxylic acid Ni compound weak interactions Hirshfeld surface 1-H-1 2 4-triazole-3 5-dicarboxylic acid Ni compound weak interactions Hirshfeld surface
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