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One naphthalene-1,4-dicarboxylate dianion in the title compound, [Cu2(C12H6O4)2(C14H8N4)2]·4H2O, bridges two N-heterocycle-chelated Cu atoms whereas the other one bridges four N-heterocycle-chelated Cu atoms, linking them into a flat carboxylate-bridged layer. The two independent Cu atoms show square-pyramidal coordination. Water molecules occupy the space between adjacent layers; they are possibly disordered, and their H atoms were not located. [ABSTRACT FROM AUTHOR]

In the title compound, [Zn(C4H2O4)(C14H8N4)]n, the ZnII atom is five-coordinate and exhibits a distorted trigonal-bipyramidal coordination. The ZnII atoms are further bridged by fumarate ligands, forming a two-dimensional network parallel to the ab plane. [ABSTRACT FROM AUTHOR]

In the title complex, [Cu2(C8H4O4)2(C6H6N2O)4]·3H2O, the CuII atom exhibits distorted trigonal–bipyramidal geometry and is coordinated by two N atoms of two isonicotinamide (inta) ligands and three O atoms of three isophthalate (ipt) ligands. C—H⋯O and N—H⋯O hydrogen bonds, as well as π–π stacking inter­actions, are observed between. [ABSTRACT FROM AUTHOR]

In the title compound, [Cd(C8H4O4)(C7H6N2)2] n, the Cd atom is coordinated by four O atoms from two different benzene-1,4-dicarboxyl­ate (bdc) ligands and two N atoms from two different benzimidazole ligands. The bdc ligands bridge the Cd atoms to form a one-dimensional zigzag chain structure. [ABSTRACT FROM AUTHOR]

In the title compound, {[Cu(C14H8O5)(C14H8N4)]·H2O} n, the CuII atom adopts a distorted cis-CuN2O2 square-planar coordination geometry. 4,4′-Oxydibenzoate ( L) ligands link the CuII atoms, generating a helical chain. Neighbouring chains are linked through π–π interactions between pyrazino[2,3- f][1,10]phenanthroline ligands with a centroid–centroid distance of ca 3.44 Å, resulting in a two-dimensional supramolecular structure. The structure is completed by O—H...O hydrogen bonds. [ABSTRACT FROM AUTHOR]

The Co atom in the title compound, [Co(C6H5N2O4)2(H2O)2], is located on an inversion centre and exhibits a distorted octahedral geometry. It is trans coordinated by two N, O-bidentate 5-carboxy-2-methyl-1 H-imidazole-4-carboxylate monoanionic ligands with two water molecules in the axial positions. Each ligand is stabilized by a strong, almost symmetrical, hydrogen bond. Intermolecular N—H...O hydrogen bonds link the molecules into layers, which are further linked into a three-dimensional supramolecular framework through O—H...O hydrogen-bonding interactions involving the water molecules. [ABSTRACT FROM AUTHOR]

In the title compound, [Zn2(C8H4O4)(C7H5N2)2] n, the Zn atom is four-coordinated by two O atoms from two benzene-1,3-dicarboxylate (1,3-BDC) ligands and two N atoms from two anionic benzimidazolate (bzim) ligands, resulting in a ZnN2O2 tetrahedron. The complete 1,3-BDC ligand is generated by crystallographic twofold rotation symmetry, with two C atoms lying on the rotation axis. Together, the 1,3-BDC and bzim ligands bridge the Zn atoms, forming an infinite three-dimensional structure containing one-dimensional channels. [ABSTRACT FROM AUTHOR]

In the title compound, [Cd( m-BDC)( L)], where m-BDC is the benzene-1,3-dicarboxyl­ate dianion (C8H4O42−) and L is 2-phenyl-1 H-1,3,7,8,-tetra­azacyclo­penta­[ l]phenanthrene (C19H12N4), the CdII atom is six-coordinated by one bidenatate L, one bidentate m-BDC and two monodentate m-BDC ligands, resulting in a very distorted cis-CdN2O4 octa­hedral coordination geometry. The CdII atoms are bridged by the m-BDC ligands to form an unusual double-chain structure. In addition, neighboring double chains inter­act through π–π inter­actions, resulting in a two-dimensional network. [ABSTRACT FROM AUTHOR]

In the title compound, [Cd2(C8H4O4)2(C19H12N4O)2] n, each Cd atom is six-coordinated by two N atoms from the substituted phenanthroline ligand and four O atoms from three different benzene-1,3-dicarboxyl­ate ( m-BDC) ligands. Pairs of Cd atoms with two carboxylate bridges form a dimeric unit with twofold rotation symmetry, and these dimeric units are further bridged by m-BDC ligands to form a double-chain structure. Furthermore, neighbouring double-chain polymers are inter­digitated, leading to a two-dimensional supra­molecular structure. [ABSTRACT FROM AUTHOR]

In the title compound, [Cu2Br2(C16H11BrN2)2] n, each Cu atom displays a distorted tetra­hedral coordination formed by three Br atoms and one N atom from 5-(4-bromo­phen­yl)-2-(4-pyridin­yl)pyridine. Each Br atom bridges three Cu atoms, forming a stair-like structure along the b axis. [ABSTRACT FROM AUTHOR]

The title complex, [Hg2Br4(C18H22S2)] n, has a chain structure. Two bridging Br atoms and two terminal Br atoms coordinate to two HgII atoms to form a (HgBr2)2 dimer, and the 1,4-bis­(benzyl­sulfan­yl)butane ligands bridge the (HgBr2)2 dimers to form a one-dimensional chain. The dimer and butane ligand are each located on inversion centers. HgII adopts a tetra­hedral geometry formed by three Br and one S atoms. [ABSTRACT FROM AUTHOR]

In the title compound, [Zn(1,4-BDC)(L)]n, where 1,4-BDC is the benzene-1,4-dicarboxylate dianion, C7H3O4N2-, and L is dipyrido[3,2-a:2',3'-c]-phenazine, C18H10N4, each ZnII atom is five-coordinated by two N atoms (from one dipyrido[3,2-a:2',3'-c]phenazine ligand) and three O atoms (from two monodentate benzene-1,4-dicarboxylate ligands and one water molecule). The ZnII atoms are bridged by benzene-1,4-dicarboxylate ligands, forming a one-dimensional chain structure. Neighboring one-dimensional chains interact through π-π contacts, leading to a two-dimensional supramolecular structure, and O—H…O hydrogen bonds complete the structure. [ABSTRACT FROM AUTHOR]

The multiple-channel reactions Cl + Si(CH3)4 and Br + Si(CH3)4 are investigated by direct dynamics method. The minimum energy path is calculated at the MP2/6-31+G(d,p) level, and energetic information is further refined by the MC-QCISD (single-point) method. The rate constants for individual reaction channel are calculated by the improved canonical variational transition state theory with small-curvature tunneling correction over the temperature range 200–3,000 K. The theoretical three-parameter expression k1( T) = 9.97 × 10−13 T0.54exp(613.22/ T) and k2( T) = 1.16 × 10−17 T2.30exp(−3525.88/ T) (in unit of cm3 molecule−1 s−1) are given. Our calculations indicate that hydrogen abstraction channel is the major channel due to the smaller barrier height among feasible channels considered. [ABSTRACT FROM AUTHOR]

In the title compound, [Cd(C8H4O4)(C3H4N2)2(H2O)] n, the Cd center is six-coordinated by three O atoms from two benzene-1,3-dicarboxyl­ate dianions, two N atoms from two imidazole ligands and one water mol­ecule in a distorted octa­hedral geometry. The benzene-1,3-dicarboxyl­ate dianion acts as a bridge, resulting in a one-dimensional chain-like structure. [ABSTRACT FROM AUTHOR]

In the title compound, [CuCl(C14H8N4)] n, the central CuI ion displays a distorted tetra­hedral geometry, coordinated by two Cl− ions and two N atoms from a bidentate pyrazino[2,3- f][1,10]phenanthroline (PyPhen) ligand. Each Cl− ion bridges two CuI atoms, forming a zigzag chain structure. Cu and Cl have site symmetry 2; the complete PyPhen molecule is generated by twofold symmetry. [ABSTRACT FROM AUTHOR]

In the title compound, [Mn(C8H4O4)(C19H12N4O)2] n or [Mn(1,4-BDC)( L)2] n, where 1,4-BDC is the benzene-1,4-dicarboxyl­ate dianion and L is 4-(1 H-1,3,7,8-tetra­azacyclo­penta­[ l]phenanthren-2-yl)phenol, the MnII atom is six-coordinated by two bidentate L and two monodentate 1,4-BDC ligands, resulting in a distorted trans-MnO2N4 octa­hedral geometry. The MnII atoms are bridged by the 1,4-BDC ligands, forming a single-chain polymer structure. In addition, neighboring single chains inter­act through π–π inter­actions, generating a two-dimensional network. Mn has site symmetry ; the complete 1,4-BDC unit is also built up by inversion symmetry. [ABSTRACT FROM AUTHOR]

In the title compound, [Zn(C8H4O4)(C17H10N4O)] n, the ZnII atom is five-coordinated by two N atoms from the phenanthroline-derived ligand and three O atoms from one bidentate and one monodentate benzene-1,2-dicarboxyl­ate (1,2-BDC) dianions in a distorted trigonal–bipyramidal geometry. The ZnII atoms are bridged by the 1,2-BDC ligands to form a single-chain structure. Neighboring chains inter­act through π–π inter­actions, leading to a two-dimensional network. [ABSTRACT FROM AUTHOR]

In the title compound, [Fe2(SO4)2(C18H10N4)2(H2O)4]·H2O, the FeII atoms are octa­hedrally coordinated by two N atoms from one bidentate dipyrido[3,2-a:2′,3′-c]phenazine (dppz) ligand, two O atoms belonging to two SO42− anions and two water O atoms. The two crystallographically independent dinuclear complex mol­ecules are both generated by inversion symmetry with the sulfate ions acting as bridges. Neighbouring dinuclear complexes inter­act via O—H⋯O hydrogen bonds, leading to a chain structure. [ABSTRACT FROM AUTHOR]

In the title mol­ecule, C14H11NO3S, the benzoisothiazole ring system and the benzyl group form a dihedral angle of 87.7 (9)°. The crystal structure is stabilized by weak inter­molecular C—H⋯O hydrogen bonds. [ABSTRACT FROM AUTHOR]

In the title compound, [CuCl(C19H11N4)], the CuI ion is coordinated by one Cl− ion and two N atoms from a chelating 11-methyldipyrido[3,2- a:2′,3′- c]phenazine ligand. The CuI and Cl− ions are situated on a mirror plane and the terminal methyl group of the ligand is disordered equally over two positions. Aromatic π–π stacking interactions [centroid separations = 3.609 (3)–3.669 (3) Å] help to stabilize the crystal packing. [ABSTRACT FROM AUTHOR]