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In the title complex, [Ni(C₆H₆N₃O)(NCS)(C₆H₇N₃O)(H₂O)] or [Ni(mpko)(SCN)(mpkoH)(H₂O)] [where mpkoH = 1-(pyrazin-2-yl)ethanone oxime], the Ni(II) cation is in a slightly distorted octa-hedral geometry, being coordinated in the equatorial plane by four N atoms from two different mpkoH ligands, one of which is deprotonated, and by one N atom from a thio-cyanate anion and one O atom from a water mol-ecule in the axial positions. There is an intra-molecular O-H⋯O hydrogen bond involving the oxime units of the two ligands. In the crystal, a three-dimensional supra-molecular architecture is formed by O-H⋯O and O-H⋯N hydrogen bonds.
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http://dx.doi.org/10.1107/S1600536812024622 | DOI Listing |
Inorg Chem
December 2024
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, Jiangsu 210023, China.
In this study, we employed classical molecular dynamics (CMD) and first-principles molecular dynamics (FPMD) simulations to investigate the speciation of uranyl in carbonate-rich hydrothermal solutions. The association constants (log) of uranyl carbonate complexes were derived from the potential of mean forces (PMFs) obtained from CMD simulations, and the acid constants (ps) of uranyl aqua ions were calculated using the FPMD-based vertical energy gap method. The results showed that uranyl ions could form stable mono- and bi-carbonate complexes at elevated temperatures and that uranyl aqua ions strongly hydrolyzed in neutral solutions at temperatures exceeding 473 K.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
October 2024
The mol-ecule of the title compound, [Ni(CHO)(CHN)(HO)]·CHOH, has triclinic () symmetry. This compound is of inter-est for its anti-microbial properties. The asymmetric unit comprises two independent complex mol-ecules, which are linked by N-H⋯O and O-H⋯O hydrogen bonds along [111].
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
October 2024
Department of Chemistry & Biochemistry California State Polytechnic University, Pomona 3801 W Temple Ave Pomona CA 91768 USA.
The crystal structure of the title compound, hexa-aqua-nickel(II) dichloride-1,4,7,10,13,16-hexa-oxa-cyclo-octa-deca-ne-water (1/2/2), [Ni(HO)]Cl·2CHO·2HO, is reported. The asymmetric unit contains half of the Ni(OH) moiety with a formula of CHClNiO at 105 K and triclinic (1) symmetry. The [Ni(OH)] cation has close to ideal octa-hedral geometry with O-Ni-O bond angles that are within 3° of idealized values.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
October 2024
Department of Chemistry, Otterbein University, Westerville, OH 43081, USA.
The title compound, -poly[[tri-aqua-sodium]-di-μ-aqua-[tri-aqua-sodium]-μ-(ethane-1,2-di-yl)bis-[(3-meth-oxy-prop-yl)phosphinodi-thiol-ato]], [Na(CHOPS)(HO)] , crystallizes in the triclinic space group 1. The dianionic [CHO(CH)P(=S)(S-)CHCHP(=S)(S-)(CH)OCH] ligand fragments are joined by a dicationic [Na(HO)] cluster that includes the oxygen of the meth-oxy-propyl unit of the ligand to form infinite chains.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
October 2024
Toyota Central R&D Labs., Inc., 41-1 Yokomichi, Nagakute, Aichi 480-1192, Japan.
The asymmetric unit of the title compound, [Co(CBrO)(CHN)(HO)] or [Co(Brbdc)(im)(HO)] , comprises half of Co ion, tetra-bromo-benzene-dicarboxylate (Brbdc), imidazole (im) and a water mol-ecule. The Co ion exhibits a six-coordinated octa-hedral geometry with two oxygen atoms of the Brbdc ligand, two oxygen atoms of the water mol-ecules, and two nitro-gen atoms of the im ligands. The carboxyl-ate group is nearly perpendicular to the benzene ring and shows monodentate coordination to the Co ion.
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