Basic concepts of computer topological analysis of crystal structures realized in the current version of the program package ToposPro are considered. Applications of the ToposPro methods to various classes of chemical compounds—coordination polymers, molecular crystals, supramolecular ensembles, inorganic ionic compounds, intermetallics, fast-ion conductors, microporous materials—are illustrated by many examples. It is shown that chemically and crystallographically different structures can be automatically treated in a similar way with the ToposPro approaches.

http://pubs.acs.org/doi/pdf/10.1021/cg500498k

Applied Topological Analysis of Crystal Structures with the Program Package ToposPro

Polycatenation, polythreading and polyknotting in coordination network chemistry

This article sets out to review the chemistry relating to the synthesis of structural and functional analogues of the three classes of hydrogenases. This chemistry has grown explosively over the last 10 or so years since the first X-ray structures of [NiFe]- and [FeFe]-hydrogenase systems were published. There are now some 400 papers covering structural and functional aspects, with the majority of these associated with the di-iron system. As much emphasized in earlier papers

Structural and functional analogues of the active sites of the [Fe]-, [NiFe]-, and [FeFe]-hydrogenases.

The occurrence of interpenetration in metal–organic and inorganic networks has been investigated by a systematic analysis of the CSD and ICSD structural databases. For this purpose, a novel version of TOPOS (a program package for multipurpose crystallochemical analysis) has been employed, where the procedure of recognition of interpenetrating nets is based on the representation of a crystal structure as a finite reduced graph. In this paper we report a comprehensive list (301 Refcodes) of interpenetrating metal–organic 3D structures from CSD, that are analyzed on the basis of their topologies. Interesting trends and novel features have been observed and distinct classes of interpenetrating nets have been envisaged, depending on the relationships of the individual motifs.

Interpenetrating metal–organic and inorganic 3D networks: a computer-aided systematic investigation. Part I. Analysis of the Cambridge structural database

Triazoles and tetrazoles: Prime ligands to generate remarkable coordination materials

Crystal Engineering: Toward Intersecting Channels from a Neutral Network with a bcu‐Type Topology

The synthesis and characterization of a three-dimensional inorganic-organic hybrid network [{Cu2(CA)3}{(H3O)2(phz)3}·G]n (1; H2CA = chloranilic acid, phz = phenazine; G = 2CH3COCH3·2H2O) is described. The crystal structure of 1 shows that the 3D network assembly is based on a combination of two types of grid-building sub-units of (6,3) topology: an anionic metal-organic coordination honeycomb grid, and a cationic hydronium-ion-mediated organic honeycomb grid. The inorganic and organic honeycomb nets are perfectly π−π-stacked, creating an infinite number of open-end channels (channel size about 8 A in diameter). The solid framework of 1 retains its rigidity upon removal of the guest molecules under high vacuum to form compound [{Cu2(CA)3}{(H3O)2(phz)3}]n (2) as revealed by a single-crystal X-ray diffraction analysis. Compounds [{M2(CA)3}{(H3O)2(phz)3}·G]n (M = Cd, 3; M = Zn, 4; M = Co, 5; G = 2CH3COCH3·2H2O) were also prepared and characterized as isostructures of 1 [crystal data for 1: Cu2(CA)3(H3O)2(phz)3·G, trigonal, space group P 1m, formula mass = 1478.86, a = 13.7593(2) A, c = 9.1869(2) A, V = 1506.22(5) A3, Z = 1; crystal data for 2: Cu2(CA)3(H3O)2(phz)3, trigonal, space group P 1m, formula mass = 1326.62, a = 13.7565(4) A, c = 9.1544(5) A, V = 1500.3(1) A3, Z = 1]. The magnetic-exchange coupling between the copper centers for compound 1 was analyzed on the basis of the Curie−Weiss expression and a dinuclear magnetic model. The negative values of the Weiss constant and the magnetic-exchange coupling constant indicate an antiferromagnetic interaction between the copper centers. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)

A novel hybrid supramolecular network assembled from perfect π-π stacking of an anionic inorganic layer and a cationic hydronium-ion-mediated organic layer

New synthesis of [SFe3(CO)9]2- and its reactivity toward electrophiles

Reactions of salicylaldehyde (1) with β-nitrostyrenes (2), (4), and (6) in the presence of 1,4-diazabicyclo[2.2.2]octane (DABCO) without the use of solvent at 40 °C gave high yields of the corresponding 3-nitrochromenes, respectively. Other conjugated nitroalkenes were also used to react with salicylaldehyde under the similar conditions and the yields of substituted 3-nitrochromenes were moderate to high. 96% of cis-3-nitro-4-hydroxyflavane (11) was isolated as sole stereoisomer when 1 reacted with 2-nitromethyleneadamantane (10) under similar condition. When the reaction temperature was increased to 90 °C, 11 underwent dehydration to generate 74% of the corresponding 3-nitrochromene (12).

Chuen Her Ueng

Papers

Crystal Engineering: Toward Intersecting Channels from a Neutral Network with a bcu‐Type Topology

A novel hybrid supramolecular network assembled from perfect π-π stacking of an anionic inorganic layer and a cationic hydronium-ion-mediated organic layer

New synthesis of [SFe3(CO)9]2- and its reactivity toward electrophiles

The synthesis of 2,2-disubstituted 3-nitrochromenes from salicylaldehyde and 2,2-disubstituted 1-nitroalkenes

Reactivity of [SeFe3(CO)9]2- with Electrophiles: Formation of [SeFe2Ru3(CO)14]2-, [SeFe3(CO)9(μ-HgI)]-, Fe2(CO)6(μ-SeCHPhSe), and Se2Fe2(CO)6(μ-CH2)2