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.

Treatment of the complexes [MRh(µ-CO)2(CO)(PPh3)2(η-C5H5)](M = Mo or W) with [Fe2(CO)9] in tetrahydrofuran at room temperature affords the tetranuclear 56 valence-electron cluster compounds [MRh3(µ3-CO)3(CO)3(PPh3)3(η-C5H5)]. The structure of the molybdenumtrirhodium species, which crystallises with a molecule of CH2Cl2, has been established by a single-crystal X-ray diffraction study. The metal-atom core approximates to a regular tetrahedron, with Rh–Rh separations 2.710(1)–2.729(1)A, and Mo–Rh distances 2.764(1)–2.778(1)A. The molybdenum atom carries the η-C5H5 ligand, and a CO and a PPh3 group are attached to each rhodium atom. These terminal carbonyl ligands are directed below the Rh3 triangle, and the three ligated phosphorus atoms lie above. In addition, a CO group triply bridges each of the MoRh2 faces of the cluster. The reaction between [MoRh(µ-CO)2(CO)(PPh3)2(η-C5H5)] and [Pt(C2H4)(PPh3)2] in tetrahydrofuran at 50 °C yields the complexes [MoPt(µ-PPh2)(CO)2(PPh3)2(η-C5H5)] and [MoRhPt(µ-CO)2(µ-PPh2)(µ-1-σ:1–2-η-C6H5)(PPh3)2(η-C5H5)]. The structure of the 44 valence-electron trimetal compound has been determined by X-ray diffraction. The three metal atoms form a triangle [Mo–Pt 2.958(1), Mo–Rh 2.619(1), and Pt–Rh 2.662(1)A], the molybdenum atom carries the η-C5H5 ligand, and the platinum and rhodium atoms are co-ordinated by PPh3 groups. The three edges of the metal triangle are bridged; the Mo–Rh edge by two CO ligands, the Mo–Pt by PPh2, and the Rh–Pt by a C6H5 group. One carbon of the phenyl group is σ bonded to platinum and together with an adjacent carbon is η2-co-ordinated to the rhodium. The n.m.r. data (1H, 13C-{1H}, and 31P-{1H}) for the new compounds are reported and discussed.

The synthesis of some bi- and tri-metallic clusters containing rhodium; X-ray crystal structures of [MoRh3(µ3-CO)3(CO)3(PPh3)3(η-C5H5)]·CH2Cl2 and [MoRhPt(µ-CO)2(µ-PPh2)(µ-1-σ:1–2-η-C6H5)-(PPh3)2(η-C5H5)]

A highly diastereoselective synthesis of trifluoromethylated 1,3-dioxanes is described. The reaction proceeds by an addition/oxa-Michael sequence and works efficiently under mild reaction conditions, with a good substrate scope and acceptable to good yields.

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Diastereoselective synthesis of trifluoromethylated 1,3-dioxanes by intramolecular oxa-Michael reaction

N,N'-Bis(2R-hydroxy-2R-phenylethyl)-N,N'-dimethyl-1R,2R-diaminocyclohexane, H(2)L1, and N,N'-bis(2S-hydroxy-2S-methylethyl)-N,N'-dimethyl-1R,2R-diaminocyclohexane, H(2)L2, have been synthesized from readily available chiral precursors. They coordinate as neutral tetradentate ligands to Ni(II) and Cu(II) ions, from which the thiocyanates [M(H(2)L)(NCS)(2)] have been isolated and the structures of the H(2)L1 complexes determined by single-crystal X-ray techniques. In the blue complex [Ni(H(2)L1)(NCS)(2)].H(2)O.2EtOH, 1, and green [Cu(H(2)L1)(NCS)(2)]. 0.5H(2)O, 2, the neutral tetradentate ligands coordinate with the cis-alpha geometry with mutually cis N-bound thiocyanate groups, though the chiral ligands adopt a different stereochemistry in the two complexes. In 2, the absolute configuration about the Cu(II) center is Delta, with the nitrogens possessing the S stereochemistry, whereas for the Ni(II) analogue, coordination gives the Lambda isomer with the R configuration at the stereogenic nitrogens. Addition of H(2)L1 or H(2)L2 to Mn(II) in basic methanol solution results in rapid aerial oxidation. Delta-cis-alpha-[Mn(L1)(OMe)(2)].MeOH, 3, was isolated as black crystals from the reaction mixture after addition of 2 mol of NaOMe. The analogous complex with (L2)(2)(-) proved extremely hygroscopic and was not obtained in pure form. Colorless crystals of Lambda-cis-alpha-[MoO(2)(L1)], 4, were precipitated from a methanolic solution of [MoO(2)(acac)(2)] and H(2)L1. The analogous reaction with H(2)L2 gave Delta-cis-alpha-[MoO(2)(L2)], 5. Structures of 3, 4, and 5 are reported. The reactions of H(2)L1 and H(2)L2 with 1 mol equiv of [Ti(OPr(i))(4)] produced the complexes Delta-cis-alpha-[Ti(L1)(OPr(i))(2)] (white solid) and Lambda-cis-alpha-[Ti(L2)(OPr(i))(2)] (colorless oil), structural assignments for which were made possible by analysis of their (1)H NOE difference spectra. Thus the coordination of these tetradentate ligands is stereospecific, but the absolute configuration of the complexes formed (Delta or Lambda) is dependent on the metal ion involved.

Metal Complexes of New, Chiral N(2)O(2) Tetradentate Ligands.

Efficient syntheses are described for the new bridging bis-phosphanes DPPN (4) and DPEN (5) built around the restricted rigidity of a 2,7-dialkoxynaphthalene backbone. These show marked preference for bridging pairs of metal atoms (PtII, Mo0) to form metallamacrocycles or oligomers. Single-crystal X-ray structure determinations of four dimeric complexes with PtII and Mo0 are reported. The dimeric platinum complexes can be obtained as the kinetically favoured trans,trans products, which isomerise to the cis,cis forms in the presence of free ligand. cis,cis-[Pt2Cl4(DPEN)2] (12) shows marked hydroformylation catalytic activity.

Semi‐Rigid Bis‐Phosphane Ligands for Metallamacrocycle Formation

The title compound, 2,2′-(2,3-dimethyl-2,3-butanediyldioxy)bis­(4,4,5,5- tetramethyl-1,3,2-dioxaborolane, C18H36B2O6, B2pin3, has two trigonal planar B atoms, each chelated by one pinacolate group, linked by a third pinacolate The molecule is centrosymmetric, with an exactly anti conformation for the bridging pinacolate, and the two Bpin five-membered rings have a twist conformation with torsion angle O-C-C-O = −2739 (13)° The B—O bonds to the bridging pinacolate [1353 (2) A] are slightly shorter than the chelate B—O bonds [1367 (2) and 1373 (2) A]

Louis J. Farrugia

Papers

The synthesis of some bi- and tri-metallic clusters containing rhodium; X-ray crystal structures of [MoRh3(µ3-CO)3(CO)3(PPh3)3(η-C5H5)]·CH2Cl2 and [MoRhPt(µ-CO)2(µ-PPh2)(µ-1-σ:1–2-η-C6H5)-(PPh3)2(η-C5H5)]

Diastereoselective synthesis of trifluoromethylated 1,3-dioxanes by intramolecular oxa-Michael reaction

Metal Complexes of New, Chiral N(2)O(2) Tetradentate Ligands.

Semi‐Rigid Bis‐Phosphane Ligands for Metallamacrocycle Formation

(μ2-Pinacolato-O,O')-bis(pinacolato-O,O')-diboron