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.

Indium monohalide insertion reactions into metal—metal bonds. Crystal structure of [InCl(THF){Mo(CO)3(η-C5H5)}2]

Diastereoselective hydrogenation of homochiral fumaramides 1 derived from (2R)-Oppolzer’s sultam was observed by analysis of the 1H NMR spectra of the succinamide mixtures with de’s of 77–88%. Reduction of these succinamides using LiAlH4 gave the corresponding (2S)-butane-1,4-diols and established that addition of hydrogen takes place selectively on the re-face of fumaramides 1. The stereoselectivity was confirmed by estimating the ee’s from the 19F NMR spectra of the Mosher’s diesters of the diols. This methodology was applied to the synthesis of selected pyrrolidine natural products in homochiral form.

Asymmetric synthesis of 2-substituted butane-1,4-diols by hydrogenation of homochiral fumaramide derivatives

Diastereoselective synthesis of highly substituted polycyclic scaffolds via a one-pot four-step tandem catalytic process

The reaction ofRu3(μ-H)(μ-C,N-C5H4N)(CO)10 (1) with Pt(P
 i
 Pr3)(nb)2 {nb = bicyclo-[2.2.1]hept-2-ene} does not afford any Ru-Pt mixed metal clusters, but gives instead the mono-substituted phosphine derivative Ru3(μ-H) (μ-C,N-C5H4N)(CO)9(P
 i
 Pr3) (2) as the sole isolable product. Single crystal X-ray studies have been carriedout on 1 and 2. Crystal data for 1: monoclinic, space group P21/c,a = 16.9637(10) A,b = 7.6632(5) A,c = 17.4058(11) A, β = 117.214(5)°,V = 2009.0(2) A3,R(R
w) = 0.022 (0.034) for 3090 independent absorption corrected data. Crystal data for 2: triclinic, space group PĪ,a = 9.3389(5) A,b = 11.4376(6) A,c = 15.1781(8) A,α = 76.454(4),β = 79.900(5),γ = 67.428(5)°,V = 1448.8(2) A3
R(R

 w
 ) = 0.024 (0.034) for 4564 independent absorption corrected data. In cluster 1 the Ru-Ru bonds are in the range 2.8462(4)-2.8986(4) A. The hydride andσ-pyridyl ligand bridge the same Ru-Ru vector, and the Ru(μ-H) bridge is symmetric, with Ru-H = 1.78(4) and 1.77(4) A. In cluster 2 the Ru-Ru distances show a greater ranger 2.7267(3)-3.0604(3) A. The phosphine ligand is bonded to the Ru atom which is not involved in theσ-pyridyl bridge. In contrast to 1, the hydride andσ-pyridyl ligands in 2 bridge different Ru-Ru vectors and the resultant Ru(μ-H)Ru bridge is asymmetric, with Ru-H = 1.70(4) and 1.89(4) A.

X-ray crystal structures of Ru3(μ-H)(μ-C,N-C5H4N)(CO)10-n (P i Pr3) n ,n=0,1: A A case of the hydride following the Phosphine?

Single-crystal X-ray diffraction data have been collected for [Fe2Os(CO)12] at 120, 223, 288, 292 and 323 K. The two studies at ambient temperature (288 and 292 K) reveal a ≈12 : 1 disorder of the metal triangle as previously reported. At the two lowest temperatures there is no evidence of disorder, while at 323 K the ratio of the major : minor component of disorder decreases significantly to ≈1.4 : 1. Data collected on the same crystal specimens indicate unequivocally that this disorder is dynamic in nature. Two-dimensional exchange and one-dimensional variable-temperature 13C magic angle spinning (MAS) NMR spectroscopy showed that carbonyl exchange is rapid above 306 K in the crystalline solid. Two independent exchange processes of similar energy are observed. The first is consistent with the crystallographic evidence, and involves an ‘in-plane’ rotation of the Fe2Os triangle in steps of 60° within a relatively rigid icosahedral carbonyl manifold. The second involves localised axial–equatorial exchange in the Os(CO)4 group. The Os LIII and Fe K edge X-ray absorption fine structure spectra are consistent with identical structures being present in tetrahydrofuran solution and in the solid phase.

Dynamic disorder in crystalline [Fe2Os(CO)12] and direct evidence for rotation of the Fe2Os triangle in the solid state from variable temperature X-ray diffraction and 13C MAS NMR studies

Louis J. Farrugia

Papers

Indium monohalide insertion reactions into metal—metal bonds. Crystal structure of [InCl(THF){Mo(CO)3(η-C5H5)}2]

Asymmetric synthesis of 2-substituted butane-1,4-diols by hydrogenation of homochiral fumaramide derivatives

Diastereoselective synthesis of highly substituted polycyclic scaffolds via a one-pot four-step tandem catalytic process

X-ray crystal structures of Ru3(μ-H)(μ-C,N-C5H4N)(CO)10-n (P i Pr3) n ,n=0,1: A A case of the hydride following the Phosphine?

Dynamic disorder in crystalline [Fe2Os(CO)12] and direct evidence for rotation of the Fe2Os triangle in the solid state from variable temperature X-ray diffraction and 13C MAS NMR studies