The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. Cryst. (1985). 18, 189± 190] and on the World Wide Web at http://www.iucr. org/journals/jac/software/. Lists of software presented and/or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.

WinGX suite for small-molecule single-crystal crystallography

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF. It includes several well known pieces of software and provides a repository for programs when the original authors no longer wish to, or are unable to, maintain them. It also provides menu items to execute external software, such as the SIR and SHELX suites of programs. The program ORTEP for Windows provides a graphical user interface (GUI) for the classic ORTEP program, which is the original software for the illustration of anisotropic displacement ellipsoids. The GUI code provides input capabilities for a wide variety of file formats, and extra functionality such as geometry calculations and ray-traced outputs. The programs WinGX and ORTEP for Windows have been distributed over the internet for about 15 years, and this article describes some of the more modern features of the programs.

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WinGX and ORTEP for Windows: an update

J. Appl. Cryst.の発刊に際して

https://pubs.rsc.org/en/content/articlepdf/2019/NP/C8NP00092A

Marine natural products.

https://journals.iucr.org/m/issues/2014/05/00/hi0133/hi0133.pdf

Accurate H-atom parameters from X-ray diffraction data.

Reactions of isocyanides with the unsaturated triosmium-platinum cluster complex Os3Pt(.mu.-H)2(CO)10(PCy3). X-ray crystal structures of Os3Pt(.mu.-H)2(CO)9(PCy3)(CyNC) and Os3Pt(.mu.-H)2(.mu.-CH2)(CO)9(PCy3)(CyNC)

Synthesis, x-ray crystal structure and spectroscopy of the hydrogen-bridged dimer [CrIII(L · H3L)CrIII][PF6]3 (H3L = N,N′,N″-tris[(2S)-2-hydroxypropyl]-1,4,7-triazacyclononane)

On the molecular structure of [Fe3(CO)12] in the solid state

Reactions between [OS3(µ-H)2(CO)10] and the compounds [Pt(C2H4)2(PR3)][PR3= P(cyclo-C6H11)3, PPh3, or PBut2Me] afford tetranculear metal complexes [Os3Pt(µ-H)2(CO)10(PR3)]. Examination of the variable-temperature 1H n.m.r. spectra of these ‘58-electron’ clusters reveals dynamic behaviour with site exchange of the two hydrido-ligands, the energy barrier for this process for the PBut2Me derivative being ca. 58 kJ mol–1. In order to establish the molecular structure of these complexes a single-crystal X-ray diffraction study was made on the compound containing the P(cyclo-C6H11)3 ligand. Crystals are monoclinic, space group P21/c, Z= 4, in a unit cell of dimensions a= 11.822(4), b= 16.584(5), c= 17.763(9)A, and β= 108.10(4)°. The structure has been refined to R 0.035 (R′ 0.038) for 5 737 reflections to 2θ < 60°(Mo-Kα, X-radiation) collected at 200 K. The metal atoms adopt a slightly asymmetric tetrahedral structure [Os–Os 2.777(1), 2.741(1), and 2.789(1)A; Os–Pt 2.791(1), 2.832(1), and 2.863(1)A]. The platinum atom is bonded to a CO group and to the P(cyclo-C6H11)3 ligand, and each osmium is attached to three CO groups. The hydrido-ligands bridge the longer of the Os–Os and Os–Pt bonds, as deduced from observation of residual electron densities, from widening of certain Pt–Os–CO and Os–Os–CO angles, from staggered conformations of two of the Os(CO)3 groups with respect to the two longer edges of the tetrahedron, and from calculation of potential energy minima.

Chemistry of the metal carbonyls. Part 76. Platinum–osmium carbonyl complexes derived from decacarbonyldi-µ-hydrido-triosmium; X-ray crystal structure of [Os3Pt(µ-H)2(CO)10{P(cyclo-C6H11)3}]

Louis J. Farrugia

Papers

Accurate H-atom parameters from X-ray diffraction data.

Reactions of isocyanides with the unsaturated triosmium-platinum cluster complex Os3Pt(.mu.-H)2(CO)10(PCy3). X-ray crystal structures of Os3Pt(.mu.-H)2(CO)9(PCy3)(CyNC) and Os3Pt(.mu.-H)2(.mu.-CH2)(CO)9(PCy3)(CyNC)

Synthesis, x-ray crystal structure and spectroscopy of the hydrogen-bridged dimer [CrIII(L · H3L)CrIII][PF6]3 (H3L = N,N′,N″-tris[(2S)-2-hydroxypropyl]-1,4,7-triazacyclononane)

On the molecular structure of [Fe3(CO)12] in the solid state

Chemistry of the metal carbonyls. Part 76. Platinum–osmium carbonyl complexes derived from decacarbonyldi-µ-hydrido-triosmium; X-ray crystal structure of [Os3Pt(µ-H)2(CO)10{P(cyclo-C6H11)3}]