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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

February 2020 issue

Highlighted illustration

Cover illustration: A single-crystal X-ray structure of a transition-metal com­plex with a perchlorate anion has been examined at 10, 90, and 170 K for the influence of temperature on Cl-O bond lengths. See Olmstead [Acta Cryst. (2020), C76, 159-163].

scientific commentaries


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A possible solution for improving the water solubility of berberine by the formation of multicomponent pharmaceutical salts provides the background for this commentary.

research papers


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Two CoII- and NiII-based coordination polymers were prepared using 2,5-bis­(1H-1,2,4-triazol-1-yl)terephthalic acid and M(OAc)2·4H2O (M = Co and Ni). In the two com­plex structures, the central CoII and NiII ions adopt distorted octa­hedral geometries, which are bound by the bifunctional ligands to produce a two-dimensional network. Magnetic studies reveal that the com­plexes show anti­ferromagnetic inter­actions.

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Temperature-induced solid-to-solid transformation resulted in three types of helical chains which turned into one kind of helical chain between two pairs of homochiral coordination polymers.

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A new copper porphyrin with a three-dimensional framework is reported. It has a novel Cu2Cl μ4-bridge and shows a red photoluminescence. Electrochemical experiments revealed that this porphyrin possesses two redox waves (E1/2 = −160 and 91 mV).

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The structures of two newly synthesized tetra­chlorido­aurates with adenine and guanine counter-cations were studied using single-crystal X-ray diffraction and FT–IR spectroscopic techniques.

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Two new metal–organic frameworks (MOFs) have been hydro­thermally synthesized using glutarate mixed with 1,4-bis­[(2-methyl-1H-imidazol-1-yl)meth­yl]benzene. An NiII MOF shows a 4-connected 3D framework with point symbol 66 but is not a typical dia network. A ZnII MOF displays a 2D 44-sql network with 1D water chains penetrating the grids along the c direction. This MOF also exhibits highly selective sensing toward Fe3+ and Cr2O72− ions in aqueous solution.

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A single-crystal X-ray structure of a transition-metal com­plex with a perchlorate anion has been examined at 10, 90, and 170 K for the influence of temperature on Cl—O bond lengths.

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The crystallographic description of the new polyoxometalate com­pound (C7H9NO)9[P2Mo5O23]2·3H2O proved to be quite challenging due to the extensive and varied disorder present in the structure. The Hirshfeld surface analysis confirmed that the hydrogen-bonding inter­actions play a dominating role in the stability of the crystal structure.

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In the crystal structures of crystals of thio­urea with 4-nitro­pyridine N-oxide and 3-bromo­pyridine N-oxide, both mol­ecular components are linked by N—H⋯S or N—H⋯O hydrogen bonds and C—Br⋯S halogen bonds. The latter inter­actions were characterized by quantum chemistry (QTAIM) methods and the atoms in mol­ecules (AIM) approach.

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In the heteroleptic cuprous com­plex [Cu(3-PyNH2)(CH3CN)(BINAP)]PF6·CH2Cl2, 2,2′-bis­(di­phenyl­phosphan­yl)-1,1′-binaphthyl (BINAP) and 3-amino­pyridine (3-PyNH2) exhibit chelating and terminal coordination modes, respectively. Time-dependent density functional theory (TD-DFT) calculations and wavefunction analysis demonstrate that the yellow phospho­rescence should emit from a metal-perturbed triplet BINAP-centred excited state.

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Two europium(III) coordination polymers were successfully constructed from 1H-benzimidazole-5,6-di­carb­oxy­lic acid and europium(III) ions with different anionic ligands. The anionic ligands not only affect the geometry of the coordination polymers, but can also effectively control their luminescence properties.

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Two novel poly­morphic forms of deferiprone were detected during crystallization experiments. In the crystal packing of one polymorph, the deferiprone mol­ecules were aggregated as corrugated sheets, as in the original structure, whereas, in the other novel poly­morph, the mol­ecules were aggregated as a square-grid network.

book reviews



Special and virtual issues

Acta Crystallographica Section C has recently published special issues on

NMR Crystallography (March 2017)

Scorpionates: a golden anniversary (November 2016)

Full details are available on the special issues page.

The latest virtual issue features Coordination polymers, with an introduction by Len Barbour.

What are the 'most read' articles from the recent special issues?

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