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catena-Poly[[[bis(thiourea-κS)copper(I)]-μ-thiourea-κ2S:S] iodide acetonitrile hemisolvate]  [cached]
Li Jia,Ling-Qian Kong,Da-Cheng Li
Acta Crystallographica Section E , 2008, DOI: 10.1107/s1600536808007265
Abstract: The title complex, {[Cu(CH4N2S)3]I·0.5CH3CN}n, was formed by the reaction of CuI and thiourea in acetonitrile. There are two independent CuI ions in the asymmetric unit which are coordinated by two terminal and two bridging thiourea ligands to form a one-dimensional helical chain structure progagating in the a-axis direction. Each CuI ion is in a distorted tetrahedral coordination environment. The crystal structure is stabilized by weak N—H...S and N—H...I hydrogen bonds.
Chlorido(1,3-dimethylthiourea-κS)bis(triphenylphosphine-κP)copper(I) acetonitrile hemisolvate
Latipah La-o,Chaveng Pakawatchai,Saowanit Saithong,Brian W. Skelton
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536809026798
Abstract: The title compound, [CuCl(C3H8N2S)(C18H15P)2]·0.5CH3CN, was prepared by the reaction of copper(I) chloride with 1,3-dimethylthiourea (dmtu) and triphenylphosphine (PPh3) in acetonitrile. The CuI atom has a distorted tetrahedral environment formed by two P atoms from triphenylphosphine, one S atom from the dmtu ligand and one Cl atom. In addition, the molecules exhibit intra- and intermolecular N—H...Cl interactions.
Mixtures of 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and acetonitrile: a molecular simulation  [PDF]
Vitaly V. Chaban,Oleg V. Prezhdo
Physics , 2011,
Abstract: Recently, we introduced a new force field (FF) to simulate transport properties of imidazolium-based room-temperature ionic liquids (RTILs) using a solid physical background. In the present work, we apply this FF to derive thermodynamic, structure, and transport properties of the mixtures of 1-butyl-3-methylimidazolium tetrafluoroborate, [BMIM][BF4], and acetonitrile (ACN) over the whole composition range. Three approaches to derive a force field are formulated based on different treatments of the ion-ion and ion-molecule Coulomb interactions using unit-charge, scaled-charge and floating-charge approaches. The simulation results are justified with the help of experimental data on specific density and shear viscosity for these mixtures. We find that a phenomenological account (particularly, simple scaled-charge model) of electronic polarization leads to the best-performing model. Remarkably, its validity does not depend on the molar fraction of [BMIM][BF4] in the mixture. The derived FF is so far the first molecular model which is able to simulate all transport properties of the mixtures, comprising RTIL and ACN, fully realistically.
[1,4-Phenylenebis(methylene)]bis(triphenylphosphonium) bis(tetrafluoroborate)  [cached]
Hamisu Ibrahim,Neil Koorbanally,Deresh Ramjugernath,Muhammad D. Bala
Acta Crystallographica Section E , 2011, DOI: 10.1107/s1600536811048975
Abstract: The crystal structure of the title salt, C44H38P22+2BF4 , consists of discrete dications interlaced with the BF4 counter-ions. In each cation, both phosphonium groups lie on the same side of the plane of the central benzene ring. The tetrafluoroborate anions are involved in intensive thermal motion, thus some B—F bond lengths [range 1.329 (6) to 1.391 (6) ] deviate significantly from their standard values.
(Acetonitrile)[bis(2-pyridylmethyl)amine]bis(perchlorato)copper(II)  [cached]
Ray J. Butcher,Yohannes T. Tesema,Teshome B. Yisgedu,Yilma Gultneh
Acta Crystallographica Section E , 2008, DOI: 10.1107/s1600536807067001
Abstract: In the title compound, [Cu(ClO4)2(C12H13N3)(C2H3N)], the CuII atom is six-coordinate in a Jahn–Teller distorted octahedral geometry, with coordination by the tridentate chelating ligand, an acetonitrile molecule, and two axial perchlorate anions. The tridentate ligand bis(2-pyridylmethyl)amine chelates meridionally and equatorially while an acetonitrile molecule is coordinated at the fourth equatorial site. The two perchlorate anions are disordered with site occupancy factors of 0.72/0.28. The amine H is involved in intramolecular hydrogen bonding to the perchlorate O atoms and there are extensive but weak intermolecular C—H...O interactions.
Hexakis(acetonitrile-κN)ruthenium(II) bis(hexabromocarbadodecaborate) acetonitrile solvate  [cached]
Joshua Masland,Jason Diaz,Shawn Eady,Emil Lobkovsky
Acta Crystallographica Section E , 2010, DOI: 10.1107/s1600536810006252
Abstract: The title compound, [Ru(NCCH3)6](CH6B11Br6)2·CH3CN, consists of the 'naked' ruthenium(II) cation surrounded by six acetonitrile molecules, each coordinated via the nitrogen atoms in a linear or nearly-linear fashion in a typical octahedral over-all arrangement. The cation is balanced by the two hexa-bromocarborane cage anionic fragments [CB11H6Br6]. Weak C—H...Br and B—H...Br interactions link neighboring anions.
Bis(triphenylphosphine)iminium bromide acetonitrile monosolvate  [cached]
Carsten Knapp,Rabiya Uzun
Acta Crystallographica Section E , 2010, DOI: 10.1107/s1600536810046337
Abstract: The title compound, C36H30NP2+·Br ·C2H3N, crystallized from a CH3CN/OEt2 solution as an acetonitrile solvate. The central P—N—P angle [142.88 (10)°] is significantly larger than in the corresponding chloride and iodide structures.
Competitive Solvation of (Bis)(trifluoromethanesulfonyl)imide Anion by Acetonitrile and Water  [PDF]
Vitaly Chaban
Physics , 2014, DOI: 10.1016/j.cplett.2014.08.066
Abstract: Competitive solvation of an ion by two or more solvents is one of the key phenomena determining the identity of our world. Solvation in polar solvents frequently originates from non-additive non-covalent interactions. Pre-parametrized potentials poorly capture these interactions, unless the force field derivation is repeated for every new system. Development cost increases drastically as new chemical species are supplied. This work represents an alternative simulation approach, PM7-MD, by coupling the latest semiempirical parametrization, PM7, with equation-of-motion propagation scheme and temperature coupling. Using a competitive solvation of (bis)(trifluoromethanesulfonyl)imide anion in acetonitrile and water, the work demonstrates efficiency and robustness of PM7-MD.
trans-Bis(acetonitrile-κN)tetraaquacobalt(II) tetrachloridocobaltate(II)
Violetta Patroniak,Maciej Kubicki
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536809000750
Abstract: In the title complex, [Co(CH3CN)2(H2O)4][CoCl4], the CoII ions are octahedrally coordinated in the cation, with trans-disposed acetonitrile ligands, and tetrahedrally coordinated in the anion. An extensive network of O—H(water)...Cl hydrogen bonds between cations and anions connects the ions into a three-dimensional network. The Co—Cl distances correlate with the number of hydrogen bonds accepted by the Cl atoms.
cis-cis-trans-Bis(acetonitrile-κN)dichloridobis(triphenylphosphine-κP)ruthenium(II) acetonitrile disolvate
Ahmad M. Al-Far,LeGrande M. Slaughter
Acta Crystallographica Section E , 2008, DOI: 10.1107/s1600536807065968
Abstract: The title compound, [RuCl2(C2H3N)2(C18H15P)2]·2C2H3N, was obtained upon stirring an acetonitrile/ethanol solution of [RuCl2(PPh3)3]. In the crystal structure, each RuII ion is coordinated by two Cl [Ru—Cl = 2.4308 (7) and 2.4139 (7) ], two N [Ru—N = 2.016 (2) and 2.003 (2) ], and two P [Ru—P = 2.3688 (7) and 2.3887 (7) ] atoms in a distorted octahedral geometry. Packing interactions include typical C—H...π contacts involving phenyl groups as well as weak hydrogen bonds between CH3CN methyl H atoms and Cl or solvent CH3CN N atoms.
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