J. Appl. Cryst.の発刊に際して

2.3. Evaluation of Photocatalytic Water Splitting 6507 2.3.1. Photocatalytic Activity 6507 2.3.2. Photocatalytic Stability 6507 3. UV-Active Photocatalysts for Water Splitting 6507 3.1. d0 Metal Oxide Photocatalyts 6507 3.1.1. Ti-, Zr-Based Oxides 6507 3.1.2. Nb-, Ta-Based Oxides 6514 3.1.3. W-, Mo-Based Oxides 6517 3.1.4. Other d0 Metal Oxides 6518 3.2. d10 Metal Oxide Photocatalyts 6518 3.3. f0 Metal Oxide Photocatalysts 6518 3.4. Nonoxide Photocatalysts 6518 4. Approaches to Modifying the Electronic Band Structure for Visible-Light Harvesting 6519

Semiconductor-based Photocatalytic Hydrogen Generation

介绍了Kirk—Othmer Encyclopedia of Chemical Technology（化工技术百科全书）（第五版）电子图书网络版数据库，并对该数据库使用方法和检索途径作出了说明，且结合实例简单地介绍了该数据库的检索方法。

Kirk-Othmer Encyclopedia of Chemical Technology数据库介绍及实例

We have recently described a remarkable new way of exploring packing modes and intermolecular interactions in molecular crystals using a novel partitioning of crystal space. These molecular Hirshfeld surfaces reflect intermolecular interactions in a novel visual manner, offering a hitherto unseen picture of molecular shape in a crystalline environment. The surfaces encode information about all intermolecular interactions simultaneously, but sophisticated interactive graphics are required in order to extract the information most efficiently. To overcome this we have devised a two-dimensional mapping which summarizes quantitatively the nature and type of intermolecular interaction experienced by a molecule in the bulk, and presents it in a convenient graphical format. The mapping takes advantage of the triangulation of the Hirshfeld surfaces, and plots the fraction of points on the surface as a function of the closest distances from the point to nuclei inside and outside the surface.
In this manner all interaction types (for example, hydrogen bonding, close and distant van der Waals contacts, C–H⋯π interactions, π–π stacking) are readily identifiable, and it becomes a straightforward matter to classify molecular crystals by the nature of interactions, and to rapidly identify similarities and differences which can become obscured when examining crystal packing diagrams. These plots are a novel visual representation of all the intermolecular interactions simultaneously, and are unique for a given crystal structure and polymorph. Applications to a wide variety of molecular crystals and intermolecular interactions are presented, including polymorphic systems, as well as crystals where Z′ > 1.

Fingerprinting intermolecular interactions in molecular crystals

The halogen bond occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic region in another, or the same, molecular entity. In this fairly extensive review, after a brief history of the interaction, we will provide the reader with a snapshot of where the research on the halogen bond is now, and, perhaps, where it is going. The specific advantages brought up by a design based on the use of the halogen bond will be demonstrated in quite different fields spanning from material sciences to biomolecular recognition and drug design.

The Halogen Bond

The title compound, $C_{19}H_{18}N_{4}O_{8}$, belonging to the pyrimidinyloxybenzoic acid family, exhibits herbicidal properties. The crystal structure is stabilized by C-H...O and O-H...N intermolecular hydrogen bonds.

2,6-Bis(4,6-dimethoxypyrimidin-2-yloxy)benzoic acid

A detailed analysis of the magnetic properties of a vanthoffite type mineral Na6Mn(SO4)4 basedon dc magnetization, low temperature neutron powder diffraction and theoretical calculations is reported. The mineral crystallizes in a monoclinic system with space group P21/c, where MnO6 octahedra are linked via SO4 tetrahedra. This gives rise to super-exchange interaction between two Mn2+ ions mediated by two nonmagnetic bridging anions and leads to an antiferromagnetic ordering below 3 K. The magnetic structure derived from neutron powder diffraction at 1.7 K depicts an antiferromagnetic spin arrangement in the bc plane of the crystal. The magnetic properties are modelled by numerical calculations using exact diagonalization technique, which fits the experimental results and provides antiferromagnetic ground state of Na6Mn(SO4)4. 

/pdf/magnetic-structure-and-properties-of-the-vanthoffite-mineral-hjt7aprl.pdf

Magnetic structure and properties of the vanthoffite mineral 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Na</mml:mi><mml:mn>6</mml:mn></mml:msub><mml:mi>Mn</mml:mi><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:msub><mml:mi>SO</mml:mi><mml:mn>4</mml:mn></mml:msu

The title compound, Rb2Cd3(SO4)4·5H2O, arose as an unexpected product during the attempted synthesis of an Rb2Cd2(SO4)3 potassium cadmium sulfate langbeinite, It has two layers, layer A containing Cd octa­hedra bridged by sulfate groups and layer B containing edge-shared Cd octa­hedra, with Rb atoms occupying inter­stial positions. The layers are connected by way of Cd—O—S links.

/pdf/dirubidium-tricadmium-tetrakis-sulfate-pentahydrate-4o2phe2hr7.pdf

Dirubidium tricadmium tetrakis(sulfate) pentahydrate

In the title compound, $C_{26}H_{30}O_5$, both the double bonds exist in an E configuration. The aryl rings are not coplanar with the adjacent olefinic groups owing to non-bonded interactions between the ortho H atoms of the aryl rings and the equatorial H atoms at the 3- and 5-positions of the cyclohexyl ring; the dihedral angles between the aryl rings and the olefinic groups are 33.7 (3) and $48.6 (4)^o$. The cyclohexanone ring adopts an envelope conformation and the crystal structure is stabilized by $C—H...O$ hydrogen bonds.

2,6-Bis(3,4-dimethoxybenzylidene)-4-ethylcyclohexanone

The title compound, $C_{19}H_{16}FN{O}$, crystallizes with two crystallographically independent molecules in the asymmetric unit.The dihedral angles between the pyrrole ring and fluorophenyland unsubstituted phenyl rings are 44.9(1) and $54.5(2){^o}$respectively, in the first molecule, and 72.8 (3) and $30.7 (3){^o}$ in the second molecule. The crystal structure is stabilized by intermolecular C—H...O and C—H..${\Pi}$interactions

T. N. Guru Row

Papers

2,6-Bis(4,6-dimethoxypyrimidin-2-yloxy)benzoic acid

Magnetic structure and properties of the vanthoffite mineral <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Na</mml:mi><mml:mn>6</mml:mn></mml:msub><mml:mi>Mn</mml:mi><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:msub><mml:mi>SO</mml:mi><mml:mn>4</mml:mn></mml:msu

Dirubidium tricadmium tetrakis(sulfate) pentahydrate

2,6-Bis(3,4-dimethoxybenzylidene)-4-ethylcyclohexanone

1-[1-(4-Fluorophenyl)-2-methyl-5-phenyl-1H-pyrrol-3-yl]ethanone