Nonlinear optical organic-inorganic crystals: synthesis, structural analysis and verification of harmonic generation in tri-(o-chloroanilinium nitrate).

The structural and nonlinear optical properties of a new anilinium hybrid crystal of chemical formula (CHNCl·NO) have been investigated. The crystal structure was determined from single-crystal X-ray diffraction measurements performed at a temperature of 100 K which show that the compound crystallizes in a noncentrosymmetric space group (Pna2). The structural analysis was coupled with Hirshfeld surface analysis to evaluate the contribution of the different intermolecular interactions to the formation of supramolecular assemblies in the solid state that exhibit nonlinear optical features.

Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis.

Three new proton transfer compounds, [2-ammonio-5-methylcarboxybenzene perchlorate (1), (C8H10NO2(+)·ClO4(-)), 4-(ammoniomethyl)carboxybenzene nitrate (2), (C8H10NO2(+)·NO3(-)), and 4-(ammoniomethyl)carboxybenzene perchlorate (3), (C8H10NO2(+)·ClO4(-))], have been synthesized, their IR modes of vibrations have been assigned and their crystal structures studied by means of single-crystal X-ray diffraction. Their asymmetric units consist of one cation and one anion for both compounds (1) and (2). However, the crystal structure of compound (3) is based on a pair of cations and a pair of anions in its asymmetric unit.

A comparative study of two polymorphs of L-aspartic acid hydrochloride.

Two polymorphs of L-aspartic acid hydrochloride, C4H8NO4(+)·Cl(-), were obtained from the same aqueous solution. Their crystal structures have been determined from single-crystal data collected at 100 K. The crystal structures revealed three- and two-dimensional hydrogen-bonding networks for the triclinic and orthorhombic polymorphs, respectively.

Di-aqua-bis-(ethyl-enedi-amine-κ(2) N,N')copper(II) bis-(sulfamerazinate).

The asymmetric unit of the title compound, [Cu(C2H8N2)2(H2O)2](C11H11N4O2S)2, contains one sulfamerazinate anion in a general position and one half-cation that is located on a center of inversion. The Cu(II) cation shows a strong Jahn-Teller distortion. It is coordinated by four N atoms of two ethyl-enedi-amine ligands in the basal plane and two O atoms at much longer distances in the axial positions in a bipyramidal coordination.

Cytosinium hydrogen selenite.

In the crystal structure of the title salt, C4H6N3O(+)·HSeO3 (-), systematic name 6-amino-2-methyl-idene-2,3-di-hydro-pyrim-idin-1-ium hydrogen selenite, the hydrogenselenite anions and the cytosinium cations are linked via N-H⋯O, N-H⋯Se, O-H⋯O, O-H··Se and C-H⋯O hydrogen bonds, forming a three-dimensional framework.

The structural properties of a noncentrosymmetric polymorph of 4-aminobenzoic acid.

The crystal structure of a polymorph of 4-aminobenzoic acid (PABA), C7H7NO2, at 100 K is noncentrosymmetric, as opposed to centrosymmetric in the structures of the other known polymorphs. The two crystallographically independent PABA molecules form pseudocentrosymmetric O-H..

Hydrogen bonding in 1-carb-oxy-propanaminium nitrate.

There are two crystallographically independent cations and two anions in the asymmetric unit of the title compound, C(4)H(5)NO(2) (+)·NO(3) (-). In the crystal, the 1-carb-oxy-propanaminium cations and nitrate anions are linked to each other through strong N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional complex network. C-H⋯O inter-actions also occur.

Solvent effects of N-nitroso, N-(2-chloroethyl), N',N'-dibenzylsulfamid and its copper(II) and cobalt(II) complexes: fluorescence studies.

The structure of N-nitroso, N-(2-chloroethyl), N',N'-dibenzylsulfamid (CENS) was established by X-ray crystallography. The atomic coordinates, factors of isotropic thermal agitation, bond lengths and valence angles were determined. The solvent effects on the electronic absorption and fluorescence spectra of CENS were investigated at room temperature.

trans-Diaqua-bis-(dl-valinato-κN,O)nickel(II).

In the title complex, [Ni(C(5)H(9)NO(2))(2)(H(2)O)(2)], the Ni(II) atom, located on a centre of inversion, is trans-coordinated by two O atoms and two N atoms from d-bidentate valine and l-bidentate valine ligands and two water O atoms in an octa-hedral geometry. In the crystal, the discrete mononuclear units are linked into a three-dimensional network via O-H⋯O and N-H⋯O hydrogen bonds. C-H⋯O inter-actions are also observed.

(4S)-4-Benzyl-N-{[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]sulfon-yl}-2-oxo-1,3-oxazolidine-3-carboxamide.

The title compound, C(21)H(21)N(3)O(7)S, contains an oxazolidinone ring and a sulfonamide group, both characteristic for biologically and pharrmaceutically active compounds. Both stereogenic centres reveal an S absolute configuration. The two oxazolidinone rings are in an envelope conformation with the methyl-ene carbon flap atoms deviating by 0.

Anilinium hydrogen sulfate.

The asymmetric unit of the title compound, C(6)H(8)N(+)·HSO(4) (-), contains two cations and two anions which are linked to each other through N-H⋯O hydrogen bonds, formed by all H atoms covalently bonded to the N atoms. In addition, strong O-H⋯O anion-anion hydrogen-bond inter-actions are also observed.

Hydrogen bonding in cytosinium dihydrogen phosphite.

In the title compound, C(4)H(8)N(3)O(4)P(+)·H(2)PO(3) (-), the cytosine mol-ecule is monoprotonated and the phospho-ric acid is in the monoionized state. Strong hydrogen bonds, dominated by N-H⋯O inter-actions, are responsible for cohesion between the organic and inorganic layers and maintain the stability of this structure.

Hydrogen bonding in 2-carboxy-anilinium dihydrogen phosphite at 100 K.

The title compound, C(7)H(8)NO(2) (+)·H(2)PO(3) (-), is formed from alternating layers of organic cations and inorganic anions stacked along the a-axis direction. They are associated via O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonding, giving rise to two different R(2) (2)(8) graph-set motifs and generating a three-dimensional network.

Creatinium perchlorate.

The title compound, C(4)H(8)N(3)O(+)·ClO(4) (-), is built up from creatininium cations and perchlorate anions. Crystal cohesion and perchlorate stability are ensured by N-H⋯O hydrogen bonds that together with weak C-H⋯O inter-actions build up a three-dimensional network.

Cytosinium-hydrogen maleate-cytosine (1/1/1).

The title organic salt, C(4)H(6)N(3)O(+)·C(4)H(3)O(4) (-)·C(4)H(5)N(3)O, was synthesized from cytosine base and maleic acid. An intra-molecular O-H⋯O hydrogen bond occurs in the hydrogen maleate anion. The crystal packing is stabilized by inter-molecular N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds, giving rise to a nearly planar two-dimensional network parallel to (101).

4-Methyl-anilinium nitrate.

The asymmetric unit of the title compound, C(7)H(10)N(+)·NO(3) (-), consists of a 4-methyl-anilinium cation protonated at the amino group and a nitrate anion. In the crystal, anions and cations are linked through N-H⋯O and N-H⋯(O,O) hydrogen bonds, buiding a corrugated layer structure parallel to (001).

Ammonium tris-(tetra-ethyl-ammonium) hexa-cosa-oxidoocta-molybdate.

The structure of the title compound, NH(4)(C(8)H(20)N)(3)[Mo(8)O(26)], is built up by discrete cations and anions, with two formula units in the asymmetric unit. The β-octa-molybdate anions are linked to the ammonium cations via N-H⋯O hydrogen bonding involving terminal oxide groups and to the tetra-ethyl-ammonium cations via weak C-H⋯O inter-actions.

Tautomerism and hydrogen bonding in guaninium phosphite and guaninium phosphate salts.

The crystal structures of three similar guaninium salts, guaninium monohydrogenphosphite monohydrate, C(5)H(6)N(5)O(+).H(2)O(3)P(-).H(2)O, guaninium monohydrogenphosphite dihydrate, C(5)H(6)N(5)O(+).

Isostructural phase transition in m-carboxyphenylammonium monohydrogenphosphite.

Crystals of m-carboxyphenylammonium monohydrogenphosphite, C7H8NO2+.H2PO3- (m-CPAMP), space group P2(1)/c, grown from aqueous solution undergo a reversible first-order single-crystal phase transition at Tc = 246 (2) K with a hysteresis of 3.6 K.

Studies of Copper Complexes Displaying N(3)S Coordination as Models for Cu(B) Center of Dopamine beta-Hydroxylase and Peptidylglycine alpha-Hydroxylating Monooxygenase.

We describe the studies of new copper complexes [MeSPY2]CuPF(6), 2, and [MeSPY2]Cu(ClO(4))(2).CH(3)CN, 3, as models for the Cu(B) center of dopamine beta-hydroxylase and peptidylglycine alpha-hydroxylating monooxygenase. The structure of [MeSPY2]Cu(ClO(4))(2).