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Local density functional is investigated using the full-potential linearized augmented plane wave (FP-LAPW) method for YN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite ScN is unstable and the layered hexagonal phase, labeled as h0, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is noticeable that the study of ScN provides an opportunity to apply this kind of material (in wurtzite[h]-derived phase). [ABSTRACT FROM AUTHOR]

The possible reaction product distribution and mechanism of carbon monophosphide CP with unsaturated hydrocarbons allene CH2CCH2 and methylacetylene CH3CCH are investigated at the B3LYP/6-311+G(d,p), QCISD(T)/6-311++G(2df,2p), and G2 levels of theory. Corresponding reactants, products, intermediates, and interconversion and dissociation transition states are located on the reaction potential energy profiles. Computation results show that in the reaction of CP with CH2CCH2 the dominant reaction product should be species CH2CCHCP. Also, we can suggest species HCCCH2CP as a secondary reaction product despite of only minor contribution to reaction products. In the reaction of CP with CH3CCH, the primary and secondary products are suggested to be two important molecules HCCCP and CH3CCCP, respectively. The predicted mechanisms for the two reactions are not in parallel with the reactions of CN with allene CH2CCH2 and methylacetylene CH3CCH given in previous studies. The present calculations provide some useful information for future possible experimental isolation and observation for some interesting unsaturated carbon–phosphorus-bearing species. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007 [ABSTRACT FROM AUTHOR]

A novel calcium phosphate cement (CPC) was prepared by dry-mechanochemical rout in this work. With the different crystallinity, the CPC showed the different degradation ratio after setting. The degradation ratio of CPC was characterized by the calcium ion-dissolving ratio in deionized water after different soaking time. With the increment of crystallinity, the setting times of CPC were prolonged, and the different mechanical property of CPC were obtained. This novel CPC was supposed to match the new bone ingrowth in vivo and have the potential application in orthopedic surgery for filling non-load-bearing bone defects. [ABSTRACT FROM AUTHOR]

The title polymeric compound, {[MnHg(SCN)4(H2O)]-C4H8O2S}n, consists of slightly distorted MnN4O2 octahedra and HgS4 tetrahedra. Each MnII ion is bound to N atoms belonging to the thiocyanate (SCN) groups and to two O atoms of adjacent water ligands. The sulfolane molecule connects with the coordinated water molecule through hydrogen bonding. Each HgII atom is coordinated by four SCN S atoms. The two adjacent MnII atoms and two O atoms of bridging water molecules connect with one another and form a parallelogram. Each pair of MnII and HgII atoms is connected by an -SCN- bridge, forming an infinite three-dimensional structure. [ABSTRACT FROM AUTHOR]

The title complex, {[CdHg(SCN)4(H2O)]·C4H8O2S}n, comprises slightly distorted CdN4O2 octahedra and HgS4 tetrahedra where the donor atoms are derived from ambidentate thiocyanate ligands and, in the case of cadmium, also from water molecules. Pairs of Cd atoms are bridged by two water molecules, forming a parallelogram, and each water molecule is hydrogen bonded to a sulfolane molecule. Pairs of Cd and Hg atoms are connected by —SCN— bridges, which leads to the formation of a three-dimensional —Cd—NCS—Hg—network. [ABSTRACT FROM AUTHOR]

Evaluates the molecular structure of Poly[bis(ni-methylformamide)-tetra-µ-thiocyanato-manganese(II)-mercury(II)]. Chemical compound of the title complex [MnHg(NCS)4(C2H5NO)2]n; Chemical structure of NMF solutions; Molecular structure of the metallic-organic compounds.

The title complex, poly­[bis( N-methyl­form­amide)­tetra-μ-thio­cyanatocadmium(II)­mercury(II)], [CdHg(NCS)4(C2H5NO)2] n, contains slightly distorted octahedral CdN4O2 and tetrahedral HgS4. The CdII atom is coordinated by the N atoms of four SCN groups and O atoms of two N-methyl­form­amide ligands in a cis orientation. The HgII atom is coordinated by S atoms of one independent and three symmetry-related SCN groups. The two metal atoms, viz. CdII and HgII, are connected by an —S=C=N— bridge, forming an infinite three-dimensional network. [ABSTRACT FROM AUTHOR]

In the title compound, C7H11O3PS4, the five-membered ring is in an envelope conformation. The average values of the S—C sp3 and S—C sp2 bond lengths are 1.813 (6) and 1.755 (8) Å, respectively. The crystal packing is stabilized by weak inter­molecular C—H⋯O hydrogen bonds. [ABSTRACT FROM AUTHOR]

The title complex, (C8H20N)2[Cd(C3S5)2], has the Cd atom in a distorted tetrahedral geometry, due to the relatively small bite angles, 88.61 (4)–88.78 (4)°, of the 2-thio­xo-1,3-di­thiole-4,5-di­thiol­ate ligands. [ABSTRACT FROM AUTHOR]

In the title compound, (C7H10N)[Ca(C3H7NO)6][PMo12O40], two types of cations [viz. 1,4-dimethylpyridinium and a [Ca(DMF)6]2+ complex cation (DMF is dimethylformamide)] and dodecamolybdophosphate (tetracontaoxophosphidododecamolybdate) anions form an infinite three-dimensional assembly via electrostatic forces. [ABSTRACT FROM AUTHOR]

The central 1,3-dithiol­ane-2-thione fragment of the title compound, C15H10O4S7, is planar; the conformations of the phenyl­sulfonyl­thio substituents in positions 4 and 5 of the dithiol­ane ring are related by an approximate twofold axis coinciding with the C=S bond of the 1,3-dithiol­ane-2-thione group. The planes of the phen­yl rings form dihedral angles of 25.4 (4) and 31.1 (4)° with the least-squares plane of the central dithiol­ane ring. [ABSTRACT FROM AUTHOR]

In the two title complexes, (C24H20P)[Au(C3S5)2]·C3H6O, (I), and (C20H20P)[Au(C3S5)2], (II), the AuIII atoms exhibit square-planar coordinations involving four S atoms from two 2-thioxo-1,3-dithiole-4,5-dithiolate (dmit) ligands. The Au—S bond lengths, ranging from 2.3057 (8) to 2.3233 (7) Å in (I) and from 2.3119 (8) to 2.3291 (10) Å in (II), are slightly smaller than the sum of the single-bond covalent radii. In (I), there are two halves of independent Ph4P+ cations, in which the two P atoms lie on twofold rotation axis sites. The Ph4P+ cations and [Au(C3S5)2]− anions are interspersed as columns in the packing. Layers composed of Ph4P+ and [Au(C3S5)2]− are separated by layers of acetone molecules. In (II), the [Au(C3S5)2]− anions and EtPh3P+ counter-cations form a layered arrangement, and the [Au(C3S5)2]− anions form discrete pairs with a long intermolecular Au...S interaction for each Au atom in the crystal structure. [ABSTRACT FROM AUTHOR]

In the title compound, {[K2Ni(C5O5)2(H2O)2]·4H2O} n, the Ni atom lies on an inversion centre. Two inversion-related croconate [4,5-dihydroxy-4-cyclo­pentene-1,2,3-trionate(2−)] ligands and an NiII ion form a near-planar symmetrical [Ni(C5O5)2]2− moiety. The near-square coordination centre of the moiety is then extended to an octa­hedral core by vertically bonding two water mol­ecules in the [Ni(C5O5)2(H2O)2]2− coordination anion. The crystal structure is characterized by a three-dimensional network, involving strong K⋯O⋯K binding, K⋯O—Ni binding and hydrogen bonding. [ABSTRACT FROM AUTHOR]

In the title compound, [(C3H7)4N]2[Hg(C3S5)2], each Hg atom is tetracoordinated by four S atoms in a distorted tetrahedral environment with Hg—S distances of 2.5217 (6)—2.5411 (8) Å. The crystal structure is mainly stabilized by van der Waals forces. [ABSTRACT FROM AUTHOR]

The title complex, [CdHg(NCS)4(C18H15P)2] n, contains slightly distorted trigonal bipyramidal CdN4S and tetrahedral HgP2S2. The CdII atom is coordinated by the N atoms of four thio­cyanate ions and the S atom of one thio­cyanate ion. The HgII atom is coordinated by two tri­phenyl­phosphine P atoms and two thio­cyanate S atoms. The two metal atoms, viz. CdII and HgII, are connected by an —S=C=N— bridge, forming an infinite three-dimensional network. [ABSTRACT FROM AUTHOR]

The title complex, [Zn(C2H8N2)3][Ni(C4N2S2)2], contains a [Zn(C2H8N2)3]2+ complex cation with a distorted octahedral coordination of the Zn atom and an [Ni(C4N2S2)2]2− anion with a slightly distorted square-planar geometry for the NiII atom. The cation occupies a special position on a twofold axis, whereas the anion lies about a crystallographic inversion centre. [ABSTRACT FROM AUTHOR]

The title complex, [Zn(C2H8N2)3][Zn(C4N2S2)2], exists as discrete ions, both of which lie on twofold rotation axes. The [Zn(C2H8N2)3]2+ cation exhibits a slightly distorted octahedral geometry. In the [Zn(C4N2S2)2]2− anion, the ZnII atom is surrounded by two chelating ligands in a distorted tetrahedral geometry. The crystal structure is stabilized by hydrogen bonds of the types N—H⋯N and N—H⋯S. [ABSTRACT FROM AUTHOR]

The title molecule, C26H46O4, has symmetry. The non-H atoms of the octyloxy and methoxymethyl chains are almost coplanar with the benzene ring. There are weak C—H...O hydrogen bonds and C—H...π-ring interactions in the structure. The molecules are loosely packed in the structure. The unit-cell volume is 20% larger than is expected from the empirical rule pertinent to organic compounds, which states that the unit-cell volume (Å3) is approximately equal to the number of non-H atoms in the unit cell multiplied by 18. [ABSTRACT FROM AUTHOR]

The title molecule, C24H26N2O2, has its central C=C double bond placed on an inversion centre, and both indolin-2-one units are coplanar. The three terminal C atoms of the two butyl groups are disordered over two positions; the site occupancy factors are ca. 0.54 and 0.46. The central C=C bond exhibits an E configuration and is conjugated with the indole heterocycles. This aromatic character is related to the planarity of the isoindigo core and is reminiscent of that observed in stilbene. [ABSTRACT FROM AUTHOR]

In the title complex, (C21H22P)[Au(C3S5)2] or (Ph3C3H7P)[Au(dmit)2] (where Ph3C3H7P is the triphenyl- n-propylphosphonium cation and dmit is the 2-thioxo-1,3-dithiole-4,5-dithiolate anion), the AuIII atom exhibits a square-planar coordination involving four S atoms from two dmit ligands. The [Au(dmit)2]− anions form discrete pairs with a long intermolecular Au...S interaction for each Au atom in the crystal structure. [ABSTRACT FROM AUTHOR]

In the title compound, C13H10ClN3, the benzimidazole and chloropyridyl groups are planar and make a dihedral angle of 68.01 (18)°. There are two weak C—H⋯N hydrogen bonds, producing sheets parallel to (100). [ABSTRACT FROM AUTHOR]