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 molecular and crystal structure of [Fe3(CO)12] has been reinvestigated from single-crystal X-ray diffraction data collected at 100, 160, 250 and 320 K. The asymmetric bridging carbonyl ligands become progressively more symmetric as the temperature is decreased. At the lowest temperature the molecule possesses nearly exact C2v, symmetry. The crystal structure has been examined in the two limiting hypothetical P21 and P1 crystals composing the disordered P21/n structure.

Effect of temperature on the solid-state molecular structure of [Fe3(CO)12]

The sterically demanding pendant-arm macrocycle N,N′,N″-tris[(2R)-2-hydroxy-3-methylbutyl]-1,4,7-triazacyclononane H3L has been synthesised. Owing to its bulky isopropyl arms the formation of dimeric species is prevented which is in contrast to the behaviour of the analogous ligand with methyl substituted arms, N,N′,N″-tris[(2R)-2-hydroxypropyl]-1,4,7-triazacyclononane (H3L′). The preparation of complexes of VIV,CrIII, MnIV NiII, CuII and ZnII with H3L is described and the crystal structures and some spectroscopic properties of [MnIVL][PF6]·H2O and [NiII(H3L)][NO3][PF6] determined.

Synthesis and co-ordination chemistry of the sterically demanding pendant-arm macrocycle N,N′,N″-tris[(2R)-2-hydroxy-3-methylbutyl]-1,4,7-triazacyclononane

We have determined the experimental charge density of the title compound, a large pendant arm macrocyclic complex, by fitting a multipole model to high-resolution X-ray diffraction data. We find redistribution of the charge density from the ligating nitrogen and oxygen atoms to the central nickel ion which considerably reduces the charge on the metal. While the d-orbital populations are in agreement with ligand-field theory, the charge density of the metal shows diffuse features which are ascribed to metal 4s and 4p participation in the metal−ligand bonding. Additionally, the trigonal-planar arrangement of critical points in −∇2ρ(r) within the valence shell charge concentration (VSCC) of the ligating oxygen atom provides evidence for metal−oxygen π-bonding.

Experimental Determination of the Electron Density Topology in a Non-centrosymmetric Transition Metal Complex: [Ni(H3L)][NO3][PF6] [H3L = N,N‘,N‘‘-Tris(2-hydroxy-3-methylbutyl)-1,4,7-triazacyclononane]

Two new metastable polyoxovanadate-based cluster compounds have been isolated and crystallographically characterized with nuclearities of {V16} (1) and {V18} (2). The {V16} cluster represents a new framework type and incorporates two protons into the cluster framework whereas the {V18} framework has been previously characterised, and the oxidation states of the {V18} cluster can be assigned as {VIV
15VV
3}. Compound K10[H2V16O38]⋅13H2O (1) crystallizes in the monoclinic space group P21/c, a=12.12820(10), b=38.2302(3), c=12.35400(10) A, β=115.0470(10)°, V=5189.43(7) A3, D
c=2.624 g⋅cm−3. 10086 unique reflection and 702 refined parameters were used in structure refinement. R1=0.039, R2=0.109 (all data). From the same preparation the new compound K11[V18O42(SO4)]⋅20H2O (2) was also isolated and crystallographically characterized. Compound 2 crystallizes in the monoclinic space group P21/n, a=12.7854(3), b=20.2812(5), c=13.2386(4) A, β=115.3400(10)°, V=3102.53(14) A3, D
c=2.650 g⋅cm−3. 7115 unique reflections and 462 refined parameters were used in structure refinement. R1=0.046, R2=0.121 (all data).

The Missing Link in Low Nuclearity Pure Polyoxovanadate Clusters: Preliminary Synthesis and Structural Analysis of a New {V16} Cluster and Related Products

A rapid and general approach for the synthesis of amino-substituted indanes and tetralins from readily available alkyne-derived allylic alcohols via consecutive multibond-forming tandem processes has been developed. In the first one-pot tandem process, a series of cyclic dienes were prepared using an Overman rearrangement under thermal conditions, followed by a ruthenium(II)-catalyzed ring closing enyne metathesis reaction. The resulting exo-dienes were then subjected to a second one-pot tandem process involving a highly regioselective Diels–Alder reaction with alkynes, quinones or nitriles and a subsequent oxidation step to give a diverse library of C-1 amino-substituted indanes and tetralins in good overall yields.

Louis J. Farrugia

Papers

Effect of temperature on the solid-state molecular structure of [Fe3(CO)12]

Synthesis and co-ordination chemistry of the sterically demanding pendant-arm macrocycle N,N′,N″-tris[(2R)-2-hydroxy-3-methylbutyl]-1,4,7-triazacyclononane

Experimental Determination of the Electron Density Topology in a Non-centrosymmetric Transition Metal Complex: [Ni(H3L)][NO3][PF6] [H3L = N,N‘,N‘‘-Tris(2-hydroxy-3-methylbutyl)-1,4,7-triazacyclononane]

The Missing Link in Low Nuclearity Pure Polyoxovanadate Clusters: Preliminary Synthesis and Structural Analysis of a New {V16} Cluster and Related Products

Synthesis of amino-substituted indanes and tetralins via consecutive multibond-forming tandem processes.