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 octahedral anions [M(SnCl3)5Cl]4− (M = Ru, Os) have been fully characterized by 119Sn FT nmr spectroscopy. For M = Ru, 117Sn and 115Sn nmr spectra were also recorded, and an X-ray crystallographic study was carried out on the tetraethylammonium salt, isolated as a disolvate from acetonitrile. The Ru—Sn bond lengths indicate some degree of dπ–dπ interactions. The slight distortions from octahedral geometry are discussed in connection with the packing of the chlorine atoms. The Sn nmr spectra reveal the first observed coupling to a 99Ru nucleus (I = 5/2, 12.7% natural abundance), very large 2J(119Sn—117Sn) coupling constants, and the first observed second-order effects on a heteronuclear system. The octahedral anion [Ru(SnCl3)5(MeCN)]3− was also synthesized as the tetraethylammonium salt and characterized spectroscopically.

Nuclear magnetic resonance studies on the anions [M(SnCl3)5Cl]4− (M = Ru, Os) and [Ru(SnCl3)5(MeCN)]3−: the X-ray crystal structure of [N(C2H5)4]4[Ru(SnCl3)5Cl]

Fluxional behavior of the .sigma.,.pi.-vinyl complexes Os2[.mu.-CH:C(H)Ph](.mu.-Br)(CO)6-n(PPh3)n (n = 1, 2): use of 13C[1H] NOE and 187Os-13C couplings in assignment of carbonyls

Reaction of [Ru3Pt(µ-H)(µ4-η2-CCBut)(CO)9(L2)]la(L2= dppe) with Ph2PCCPPh2 affords the butterfly cluster [Ru3Pt(µ-PPh2)(µ4-η2-CCBut)(CO)7(dppe)]3; the metal skeleton and µ4-η2 alkynyl coordination mode in 3 represent a likely model for a transition geometry in the interconversion of 1 and its vinylidene tautomer [Ru3Pt{µ4-η2-CC(H)But}(CO)9(L2)]2.

Synthesis and crystal structure of [Ru3Pt(µ-PPh2)(µ4-η2-CCBut)(CO)7(dppe)](dppe = Ph2PCH2CH2PPh2), a butterfly cluster containing an unusually bonded alkynyl ligand: a model for an intermediate molecular geometry in a cluster-ligand rearrangement

Reaction of sulfur dioxide with the unsaturated triosmium-platinum clusters Os3Pt(.mu.-H)2(CO)10(PR3) (R = c-C6H11, C6H5). X-ray crystal structure of Os3Pt(.mu.-H)2(.mu.-SO2)(CO)10(PCy3)

[Mo 2 (MeCO 2 ) 2 (dmpe) 2 ] [BF 4 ] 2 •MeCN cristallise dans le systeme monoclinique, groupe d'espace P2 1 /n et sa structure est affinee jusqu'a R=0,043

Reaction of cis-bis(acetato)hexakis(acetonitrile)dimolybdenum(2+) tetrafluoroborate with dmpe and S,S-dppb: preparation, crystal structure, and spectroscopic properties of trans-[Mo2(MeCO2)2(dmpe)2][BF4]2 (dmpe = bis(dimethylphosphino)ethane, S,S-dppb = (2S,3S)-bis(diphenylphosphino)butane)

Louis J. Farrugia

Papers

Nuclear magnetic resonance studies on the anions [M(SnCl3)5Cl]4− (M = Ru, Os) and [Ru(SnCl3)5(MeCN)]3−: the X-ray crystal structure of [N(C2H5)4]4[Ru(SnCl3)5Cl]

Fluxional behavior of the .sigma.,.pi.-vinyl complexes Os2[.mu.-CH:C(H)Ph](.mu.-Br)(CO)6-n(PPh3)n (n = 1, 2): use of 13C[1H] NOE and 187Os-13C couplings in assignment of carbonyls

Synthesis and crystal structure of [Ru3Pt(µ-PPh2)(µ4-η2-CCBut)(CO)7(dppe)](dppe = Ph2PCH2CH2PPh2), a butterfly cluster containing an unusually bonded alkynyl ligand: a model for an intermediate molecular geometry in a cluster-ligand rearrangement

Reaction of sulfur dioxide with the unsaturated triosmium-platinum clusters Os3Pt(.mu.-H)2(CO)10(PR3) (R = c-C6H11, C6H5). X-ray crystal structure of Os3Pt(.mu.-H)2(.mu.-SO2)(CO)10(PCy3)

Reaction of cis-bis(acetato)hexakis(acetonitrile)dimolybdenum(2+) tetrafluoroborate with dmpe and S,S-dppb: preparation, crystal structure, and spectroscopic properties of trans-[Mo2(MeCO2)2(dmpe)2][BF4]2 (dmpe = bis(dimethylphosphino)ethane, S,S-dppb = (2S,3S)-bis(diphenylphosphino)butane)