Acta crystallographica. Section E, Structure reports online最新文献

In the title hydrate, C11H11NO6·H2O, the organic mol-ecule is approximately planar (r.m.s. deviation for the non-H atoms = 0.129 Å) and an intra-molecular O-H⋯O hydrogen bond closes an S(6) ring. In the crystal, the benzoic acid group participates in an O-H⋯O hydrogen bond to the water mol-ecule and accepts a similar bond from another water mol-ecule. The other -CO2H group forms a carb-oxy-lic acid inversion dimer, thereby forming an R 2 (2)(8) loop. These bonds, along with N-H⋯O and C-H⋯O inter-actions, generate a three-dimensional network.

The mol-ecular structure of the title compound, [CuCl(C7H12N2S)2], shows a slightly distorted trigonal-planar coordination geometry of the Cu atom. The Cu-Cl bond measures 2.2287 (9) Å, and the two Cu-S bonds are significantly different from each other, with values of 2.2270 (10) and 2.2662 (10) Å. Also, the S-Cu-Cl angles differ, with values of 113.80 (4) and 124.42 (4)°, while the S-Cu-S angle is 121.51 (4)°. The two imidazole rings are almost parallel, making a dihedral angle of 2.1 (2)°. In the crystal, the shortest C-H⋯Cl interactions stabilize a three-dimensional network with molecules linked into centrosymmetric dimers that are stacked along the b-axis direction.

The title compounds, calcium perchlorate tetra-hydrate and calcium perchlorate hexa-hydrate, were crystallized at low temperatures according to the solid-liquid phase diagram. The structure of the tetra-hydrate consists of one Ca(2+) cation eightfold coordinated in a square-anti-prismatic fashion by four water mol-ecules and four O atoms of four perchlorate tetra-hedra, forming chains parallel to [01-1] by sharing corners of the ClO4 tetra-hedra. The structure of the hexa-hydrate contains two different Ca(2+) cations, each coordinated by six water mol-ecules and two O atoms of two perchlorate tetra-hedra, forming [Ca(H2O)6(ClO4)]2 dimers by sharing two ClO4 tetra-hedra. The dimers are arranged in sheets parallel (001) and alternate with layers of non-coordinating ClO4 tetra-hedra. O-H⋯O hydrogen bonds between the water mol-ecules as donor and ClO4 tetra-hedra and water mol-ecules as acceptor groups lead to the formation of a three-dimensional network in the two structures. Ca(ClO4)2·6H2O was refined as a two-component inversion twin, with an approximate twin component ratio of 1:1 in each of the two structures.

The absolute structure of the chiral asymmetric indole precursor title compound, C11H13NO3S, was confirmed by refinement of the Flack and Hooft parameters and is that expected based on the starting materials for the synthesis. The phenyl group subtends a dihedral angle of 56.40 (5)° with the mean plane of the oxazolidinone ring, which adopts an envelope conformation, with the C atom bearing the methyl group as the flap. In the crystal, no significant directional inter-actions beyond van der Waals contacts are observed.

The title compound, C16H14N2O3, has an E conformation about the azo-benzene [-N=N- = 1.2481 (16) Å] linkage. The benzene rings are almost coplanar [dihedral angle = 1.36 (7)°]. The O atoms of the carb-oxy-lic acid group are disordered over two sets of sites and were refined with an occupancy ratio of 0.5:0.5. The two disordered components of the carb-oxy-lic acid group make dihedral angles of 1.5 (14) and 3.8 (12)° with the benzene ring to which they are attached. In the crystal, mol-ecules are linked via pairs of O-H⋯O hydrogen bonds, forming inversion dimers. The dimers are connected via C-H⋯O hydrogen bonds, forming ribbons lying parallel to [120]. These ribbons are linked via C-H⋯π inter-actions, forming slabs parallel to (001).

The title compounds, strontium perchlorate trihydrate {di-μ-aqua-aquadi-μ-perchlorato-strontium, [Sr(ClO4)2(H2O)3] n }, strontium perchlorate tetra-hydrate {di-μ-aqua-bis-(tri-aqua-diperchloratostrontium), [Sr2(ClO4)4(H2O)8]} and strontium perchlorate nona-hydrate {hepta-aqua-diperchloratostrontium dihydrate, [Sr(ClO4)2(H2O)7]·2H2O}, were crystallized at low temperatures according to the solid-liquid phase diagram. The structures of the tri- and tetra-hydrate consist of Sr(2+) cations coordinated by five water mol-ecules and four O atoms of four perchlorate tetra-hedra in a distorted tricapped trigonal-prismatic coordination mode. The asymmetric unit of the trihydrate contains two formula units. Two [SrO9] polyhedra in the trihydrate are connected by sharing water mol-ecules and thus forming chains parallel to [100]. In the tetra-hydrate, dimers of two [SrO9] polyhedra connected by two sharing water mol-ecules are formed. The structure of the nona-hydrate contains one Sr(2+) cation coordinated by seven water mol-ecules and by two O atoms of two perchlorate tetra-hedra (point group symmetry ..m), forming a tricapped trigonal prism (point group symmetry m2m). The structure contains additional non-coordinating water mol-ecules, which are located on twofold rotation axes. O-H⋯O hydrogen bonds between the water mol-ecules as donor and ClO4 tetra-hedra and water mol-ecules as acceptor groups lead to the formation of a three-dimensional network in each of the three structures.

In the title coordination polymer, [Dy2(C6H8O4)(C2O4)2(H2O)2] n , the asymmetric unit consists of one Dy(3+) cation, one half of an adipate anion, two halves of oxalate anions and one coordinating water mol-ecule. The adipate and oxalate ions are located on centres of inversion. The Dy(3+) cation has a distorted tricapped trigonal-prismatic geometry and is coordinated by nine O atoms, four belonging to three adipate anions, four to two oxalate anions and one from an aqua ligand. The cations are bridged by adipate ligands, generating a two-dimensional network parallel to (010). This network is further extended into three dimensions by coordination of the rigid oxalate ligands and is further consolidated by O-H⋯O hydrogen bonds. A part of the adipate anion is disordered over two positions in a 0.75:0.25 ratio.

The boronic acid group in the title compound, C11H11BN2O3, adopts a syn-anti conformation and is almost coplanar with the aromatic rings , making a dihedralangle of 3.8 (2)°. In the crystal, adjacent mol-ecules are linked via pairs of O-H⋯O inter-actions, forming centrosymmetric dimers with an R 2 (2)(8) motif, which have recently been shown to be energetically very favorable (Durka et al., 2012 ▶, 2014 ▶). The hy-droxy groups in an anti conformation are engaged in lateral hydrogen-bonding inter-actions with N atoms from neighbouring mol-ecules, leading to the formation of chains along [001]. O⋯B [3.136 (2) Å] and C(π)⋯B [3.393 (2) Å] stacking inter-actions in turn link parallel chains of centrosymmetric dimers into layers parallel to (010).

In the title compound, C13H10BrNO2, the mean plane of the non-H atoms of the central amide C-N-C(=O)-C fragment (r.m.s. deviation = 0.004 Å) forms a dihedral angle of 73.97 (12)° with the hy-droxy-substituted benzene ring and 25.42 (19)° with the bromo-substituted benzene ring. The two aromatic rings are inclined to one another by 80.7 (2)°. In the crystal, mol-ecules are linked by O-H⋯O and N-H⋯O hydrogen bonds, forming chains along [010]. The chains are linked by weak C-H⋯O hydrogen bonds, forming sheets parallel to (100), and enclosing R (3) 3(17) and R (3) 2(9) ring motifs.

The formation of different complexes in aqueous solutions is an important step in understanding the behavior of zinc chloride in water. The structure of concentrated ZnCl2 solutions is governed by coordination competition of Cl(-) and H2O around Zn(2+). According to the solid-liquid phase diagram, the title compounds were crystallized below room temperature. The structure of ZnCl2·2.5H2O contains Zn(2+) both in a tetra-hedral coordination with Cl(-) and in an octa-hedral environment defined by five water mol-ecules and one Cl(-) shared with the [ZnCl4](2-) unit. Thus, these two different types of Zn(2+) cations form isolated units with composition [Zn2Cl4(H2O)5] (penta-aqua-μ-chlorido-tri-chlorido-di-zinc). The trihydrate {hexa-aqua-zinc tetra-chlorido-zinc, [Zn(H2O)6][ZnCl4]}, consists of three different Zn(2+) cations, one of which is tetra-hedrally coordinated by four Cl(-) anions. The two other Zn(2+) cations are each located on an inversion centre and are octa-hedrally surrounded by water mol-ecules. The [ZnCl4] tetra-hedra and [Zn(H2O)6] octa-hedra are arranged in alternating rows parallel to [001]. The structure of the 4.5-hydrate {hexa-aqua-zinc tetra-chlorido-zinc trihydrate, [Zn(H2O)6][ZnCl4]·3H2O}, consists of isolated octa-hedral [Zn(H2O)6] and tetra-hedral [ZnCl4] units, as well as additional lattice water mol-ecules. O-H⋯O hydrogen bonds between the water mol-ecules as donor and ZnCl4 tetra-hedra and water mol-ecules as acceptor groups leads to the formation of a three-dimensional network in each of the three structures.