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.

/pdf/wingx-and-ortep-for-windows-an-update-2x46kgdygv.pdf

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.

The facile transformation of a hydrido alkynyl to vinylidene ligand on a tetranuclear metal framework, a process involving a reversible skeletal rearrangement. Syntheses and crystal structures of triruthenium-platinum clusters

The compound [W(CC6H4Me-4)(CO)2(η-C5Me5)](1) reacts with [Fe(CO)3(η-C8H14)2] in hexane at ca.–50 °C to give predominantly the electronically unsaturated dimetal complex [FeW(µ-CC6H4Me-4)(CO)5(η-C5Me5)](2). With [Fe2(CO)9] in Et2O at ca. 10 °C, compound (1) yields a chromatographically separable mixture of (2), the saturated dimetal species [FeW(µ-CC6H4Me-4)(CO)6(η-C5Me5)], and the trimetal compound [Fe2W(µ3-CC6H4Me-4)(µ-CO)(CO)8(η-C5Me5)]. The latter is best obtained by treating (1) with excess of [Fe2(CO)9] in Et2O at ambient temperatures. Complex (2) reacts with oxygen and with sulphur to afford [FeW{µ-C(C6H4Me-4)C(O)O}(CO)5(η-C5Me5)](5) and [FeW(µ-SCC6H4Me-4)(CO)5(η-C5Me5)], respectively. The structure of (5) has been established by X-ray diffraction. The Fe–W bond [2.605(1)A] is bridged by the C(C6H4Me-4)C(O)O fragment [Fe–O 2.007(3), W–O 2.128(3), Fe–C(C6H4Me-4) 2.054(4), and W–C(C6H4Me-4) 2.171(4)A], with the CO group interacting weakly if at all with the iron or tungsten centres [Fe ⋯ C(O) 2.380(3) and W ⋯ C(O) 2.609(3)A]. The iron atom carries three CO groups, and the tungsten two CO groups and the η-C5Me5 ligand. Treatment of (2) with an excess of CH2N2 gives [FeW{µ-C(C6H4Me-4)=CH2}(µ-CH2)(CO)5(η-C5Me5)]. However, with one equivalent of CH2N2, the major product is [FeW{µ-trans-CHC(H)C6H4Me-4}(µ-CO)(CO)5(η-C5Me5)], together with spectroscopically identified [FeW{µ-trans-CHC(H)C6H4Me-4}(µ-CH2)(CO)5(η-C5Me5)]. Compound (1) reacts with [Co2(CO)8] to give [Co2W(µ3-CC6H4Me-4)(CO)8(η-C5Me5)], and with [Ni2(µ-CO)2(η-C5H5)2] to give a mixture of [Ni2W(µ3-CC6H4Me-4)(CO)2(η-C5H5)2(η-C5Me5)] and [NiW2(µ-CC6H4Me-4)2(CO)4(η-C5Me5)2].

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 54. Compounds derived from [W(CC6H4Me-4)(CO)2(η-C5Me5)] with bonds between tungsten and iron, cobalt, or nickel; crystal structure of [FeW{µ-C(C6H4Me-4)C(O)O}(CO)5(η-C5Me5)]

Reappraisal of the fluxional behavior of Ru3(.mu.-H)(.mu.3-.eta.2-C.tplbond.CBu-tert)(CO)9 and evidence for the concerted rotation of the Ru(CO)2(PMe2Ph) group in the enantiomerization of Ru3(.mu.-H)(.mu.3-.eta.2-C.tplbond.CBu-tert)(CO)8(PMe2Ph)

A general modular approach to the members of the pederin family of antitumour agents is exemplified by syntheses of mycalamide B and theopederin D as well as a formal synthesis of pederin. All three compounds are prepared from 6-lithio-2,3-dimethyl-4-phenylselenomethyl-3,4-dihydro-2H-pyran and 2-(3-chloropropyl)-3,3-dimethyl-3,4-dihydro-2H-pyran-4-one.

Synthetic studies on the pederin family of antitumour agents. Syntheses of mycalamide B, theopederin D and pederin

Chloroacetic acid promotes an efficient and diastereoselective intramolecular cascade reaction of electron-deficient ynenones to deliver products featuring a 2,3,5-trisubstituted furan bearing a fused cyclopropyl substituent at the 5-position. Synthetically relevant polycyclic building blocks featuring rings of various sizes and heteroatoms have been synthesized in high yield using this mild acid-catalyzed reaction.

/pdf/synthesis-of-cyclopropyl-substituted-furans-by-bronsted-acid-1cvufybeu3.pdf

Louis J. Farrugia

Papers

The facile transformation of a hydrido alkynyl to vinylidene ligand on a tetranuclear metal framework, a process involving a reversible skeletal rearrangement. Syntheses and crystal structures of triruthenium-platinum clusters

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 54. Compounds derived from [W(CC6H4Me-4)(CO)2(η-C5Me5)] with bonds between tungsten and iron, cobalt, or nickel; crystal structure of [FeW{µ-C(C6H4Me-4)C(O)O}(CO)5(η-C5Me5)]

Reappraisal of the fluxional behavior of Ru3(.mu.-H)(.mu.3-.eta.2-C.tplbond.CBu-tert)(CO)9 and evidence for the concerted rotation of the Ru(CO)2(PMe2Ph) group in the enantiomerization of Ru3(.mu.-H)(.mu.3-.eta.2-C.tplbond.CBu-tert)(CO)8(PMe2Ph)

Synthetic studies on the pederin family of antitumour agents. Syntheses of mycalamide B, theopederin D and pederin

Synthesis of cyclopropyl-substituted furans by brønsted Acid promoted cascade reactions.