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The unit cell of the title compound, [Ni(C16H10ClN6)2]·2CH3OH, consists of a neutral complex and two methanol mol­ecules. In the complex, the two tridentate 2-(3-(4-chloro­phen­yl)-1H-1,2,4-triazol-5-yl)-6-(1H-pyrazol-1-yl)pyridine ligands coordinate to the central NiII ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo­octa­hedral coordination sphere. Neighbouring tapered mol­ecules are linked through weak C—H(pz)⋯π(ph) inter­actions into monoperiodic chains, which are further linked through weak C—H⋯N/C inter­actions into diperiodic layers. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H 32.8%, C⋯H/H⋯C 27.5%, N⋯H/H⋯N 15.1%, and Cl⋯H/H⋯Cl 14.0%. The average Ni—N bond distance is 2.095 Å. Energy framework analysis at the HF/3–21 G theory level was performed to qu­antify the inter­action energies in the crystal structure. [ABSTRACT FROM AUTHOR]

The reaction of cadmium iodide with 3-amino­pyrazole (3-apz) in ethano­lic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, catena-poly[[di­iodido­cadmium(II)]-bis­(μ-3-amino-1H-pyrazole)-κ²N²:N³;κ²N³:N²], [CdI2(C3H5N3)2]n or [CdI2(3-apz)2]n. Its asymmetric unit consists of a half of a Cd2+ cation, an iodide anion and a 3-apz mol­ecule. The Cd2+ cations are coordinated by two iodide anions and two 3-apz ligands, generating trans-CdN4I2 octa­hedra, which are linked into chains by pairs of the bridging ligands. In the crystal, the ligand molecules and iodide anions of neighboring chains are linked through inter­chain hydrogen bonds into a di-periodic network. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative quantitative contributions of the weak inter­molecular contacts. [ABSTRACT FROM AUTHOR]

The reaction of cadmium iodide with 3-amino­pyrazole (3-apz) in ethano­lic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, catena-poly[[di­iodido­cadmium(II)]-bis­(μ-3-amino-1H-pyrazole)-κ²N²:N³;κ²N³:N²], [CdI2(C3H5N3)2]n or [CdI2(3-apz)2]n. Its asymmetric unit consists of a half of a Cd2+ cation, an iodide anion and a 3-apz mol­ecule. The Cd2+ cations are coordinated by two iodide anions and two 3-apz ligands, generating trans-CdN4I2 octa­hedra, which are linked into chains by pairs of the bridging ligands. In the crystal, the ligand mol­ecules and iodide anions of neighboring chains are linked through inter­chain hydrogen bonds into a di-periodic network. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative qu­anti­tative contributions of the weak inter­molecular contacts. [ABSTRACT FROM AUTHOR]

The synthetic availability of molecular water oxidation catalysts containing highvalent ions of 3d metals in the active site is a prerequisite to enabling photo- and electrochemical water splitting on a large scale. Herein, the synthesis and crystal structure of diammonium {μ-1,3,4,7,8,10,12,13,16,17,19,22-dodecaazatetracyclo[ 8.8.4.1³,17.18,12]tetracosane-5,6,14,15,20,21-hexaonato}ferrate(IV) acetic acid trisolvate, (NH4)2[FeIV(C12H12N12O6)]·3CH3COOH or (NH4)2[FeIV(L-6H)]·3CH3COOH is reported. The FeIV ion is encapsulated by the macropolycyclic ligand, which can be described as a dodeca-aza-quadricyclic cage with two capping triazacyclohexane fragments making three five- and six sixmembered alternating chelate rings with the central FeIV ion. The local coordination environment of FeIV is formed by six deprotonated hydrazide nitrogen atoms, which stabilize the unusual oxidation state. The FeIV ion lies on a twofold rotation axis (multiplicity 4, Wyckoff letter e) of the space group C2/c. Its coordination geometry is intermediate between a trigonal prism (distortion angle φ = 0°) and an antiprism (φ = 60°) with φ = 31.1°. The Fe--N bond lengths lie in the range 1.9376 (13)-1.9617 (13) Å, as expected for tetravalent iron. Structure analysis revealed that three acetic acid molecules additionally cocrystallize per one iron(IV) complex, and one of them is positionally disordered over four positions. In the crystal structure, the ammonium cations, complex dianions and acetic acid molecules are interconnected by an intricate system of hydrogen bonds, mainly via the oxamide oxygen atoms acting as acceptors. [ABSTRACT FROM AUTHOR]

The reaction of cadmium bromide tetra­hydrate with 3-amino­pyrazole (3-apz) in ethano­lic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, catena-poly[[di­bromido­cadmium(II)]-bis­(μ-3-amino-1H-pyrazole)-κ²N³:N²;κ²N²:N³], [CdBr2(C3H5N3)2]n or [CdBr2(3-apz)2]n. Its asymmetric unit consists of a half of a Cd2+ cation, a bromide anion and a 3-apz mol­ecule. The Cd2+ cations are coordinated by two bromide anions and two 3-apz ligands, generating trans-CdN4Br2 octa­hedra, which are linked into chains by pairs of the bridging ligands. In the crystal, the ligand mol­ecules and bromide anions of neighboring chains are linked through inter­chain hydrogen bonds into a two-dimensional network. The inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative qu­anti­tative contributions of the weak inter­molecular contacts. [ABSTRACT FROM AUTHOR]

The title compound, [FeLi2(C12H12N12O6)(H2O)4]⋅4H2O, consists of iron complex anions, lithium cations and water molecules. The complex anion shows a clathrochelate topology. The coordination geometry of the FeIV centre is intermediate between a trigonal prism and a trigonal antiprism. In the crystal, the complex anions are connected through two Li cations into dimers, which are connected by Li--O bonds, forming infinite chains along the b-axis direction. [ABSTRACT FROM AUTHOR]

The unit cell of the title compound, [Fe(C18H15N6O2)2]•2CH3OH•2CHCl3, consists of a charge-neutral complex molecule, two methanol and two chloroform molecules. In the complex, the two tridentate 2-(5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl)-6-(pyrazol-1-yl)pyridine ligands coordinate to the central FeII ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octahedral coordination sphere. Neighbouring tapered molecules are linked through weak C--H(pz)• • •π(ph) interactions into one-dimensional chains, which are joined into two-dimensional layers through weak C--H• • •N/C/ O interactions. Furthermore, the layers stack in a three-dimensional network linked by weak interlayer C--H• • •π interactions of the methoxy and phenyl groups. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H• • •H 32.0%, H• • •C/C• • •H 26.3%, H• • •N/N• • •H 13.8%, and • • •O/O• • •H 7.5%. The average Fe--N bond distance is 2.185 Å, indicating the high-spin state of the FeII ion. Energy framework analysis at the HF/3-21 G theory level was performed to quantify the interaction energies in the crystal structure. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title compound, [FeII(C16H9Cl2N6)2]·2CH3OH, consists of half of a charge-neutral complex molecule and a discrete methanol molecule. The planar anionic tridentate ligand 2-[5-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-ato]-6-(1H-pyrazol-1-yl)pyridine coordinates to the FeII ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a coordination sphere of the central ion that deviates moderately from an octahedral geometry. The average Fe--N bond distance is 1.953 A °, indicating the low-spin state of the FeII ion. The cone-like-shaped molecules, nested into each other, are linked through double weak C--H(pz)· · ·π(ph) interactions into mono-periodic columns, which are further linked through weak C--H· · ·N'/C' interactions into di-periodic layers. The layers interact through double weak C-H(ph)· · ·Cl bonds with neighbouring molecules. Energy framework analysis at the B3LYP/6-31 G(d,p) theory level reproduces the strong interaction within the layers and the weaker interlayer interactions. Intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, the relative contributions of the contacts to the crystal packing being H· · ·H 26.1%, H· · ·C/C· · ·H 24.4%, H· · ·Cl/Cl· · ·H 18.9% and H· · ·N/N· · ·H 12.1%. [ABSTRACT FROM AUTHOR]

The unit cell of the title compound, [FeII(C17H12BrN6O)2].2MeOH, consists of a charge-neutral complex molecule and two independent molecules of methanol. In the complex molecule, the two tridentate ligand molecules 2-[5-(3-bromo-4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-6-(1H-pyrazol-1-yl)pyridine coordinate to the FeII ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octahedral coordination sphere around the central ion. In the crystal, neighbouring asymmetric molecules are linked through weak C--H(pz)...π(ph) interactions into chains, which are then linked into layers by weak C-H···N/C interactions. Finally, the layers stack into a three-dimensional network linked by weak interlayer C--H...π interactions between the methoxy groups and the phenyl rings. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H 34.2%, H...C/C...H 25.2%, H...Br/Br...H 13.2%, H....N/N....H 12.2% and H·O/O...H 4.0%. The average Fe--N bond distance is 1.949 A °, indicating the lowspin state of the FeII ion. Energy framework analysis at the HF/3-21 G theory level was performed to quantify the interaction energies in the crystal structure. [ABSTRACT FROM AUTHOR]

9-Amino­acridinium chloride N,N-di­methyl­formamide monosolvate, C13H11N2+Cl−·C3H7NO, crystallizes in the monoclinic space group P21/c. The salt was crystallized from N,N-di­methyl­formamide. The asymmetric unit consists of two C13H11N2+Cl− formula units. The 9-amino­acridinium (9-AA) mol­ecules are protonated with the proton on the N atom of the central ring. This N atom is connected to an N,N-di­methyl­formamide mol­ecule by a hydrogen bond. The H atoms of the amino groups create short contacts with two chloride ions. The 9-AA cations in adjacent layers are oriented in an anti­parallel manner. The mol­ecules are linked via a network of multidirectional π–π inter­actions between the 9-AA rings, and the whole lattice is additionally stabilized by electrostatic inter­actions between ions. [ABSTRACT FROM AUTHOR]

The unit cell of the title compound, [Zn(C17H18N3O4)2]·CH4O·C2H6O, contains two complex molecules related by an inversion centre, plus one methanol and one ethanol solvent molecule per complex molecule. In each complex, two deprotonated pyridine aroylhydrazone ligands {3,4,5-trimethoxy-N'-[1-(pyridin-2-yl)ethylidene]benzohydrazide} coordinate to the ZnII ion through the N atoms of the pyridine group and the ketamine, and, additionally, through the O atom of the enolate group. In the crystal, dimers are formed by π-π interactions between the planar ligand moieties, which are further connected by C···O and C···C interactions. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most important contributions for the crystal packing are from H···H (44.8%), H···C/C···H (22.2%), H···O/O···H (18.7%) and C···C (3.9%) interactions. [ABSTRACT FROM AUTHOR]

In the molecule of the title anthracene derivative, C22H17NO2, the benzene ring is inclined to the mean plane of the anthracene ring system (r.m.s. deviation = 0.024 Å) by 75.21 (9)°. In the crystal, molecules are linked by pairs of O--H ⋯O hydrogen bonds, forming classical carboxylic acid inversion dimers with an R²2(8) ring motif. The dimers are linked by C--H ⋯π interactions, forming a supramolecular framework. [ABSTRACT FROM AUTHOR]

The title compound, C14H12BrNO2, was synthesized by the condensation reaction of 2,3-di­hydroxy­benzaldehyde and 2-bromo-3-methyl­aniline. It crystallizes in the centrosymmetric triclinic space group P. The configuration about the C=N bond is E. The dihedral angle between the planes of the 5-(2-bromo-3-methyl­phenyl ring and the catechol ring is 2.80 (17)°. In the crystal, O—H···O hydrogen-bond inter­actions consolidate the crystal packing. [ABSTRACT FROM AUTHOR]

In the title com­plex, [Cu(C18H12F6N2O4)]·0.5C6H6O2, the CuII ion has a square-planar coordination geometry, being ligated by two N and two O atoms of the tetra­dentate open-chain Schiff base ligand 6,6′-{(1E,1′E)-[ethane-1,2-diylbis(aza­nylyl­idene)]bis­(methanylyl­idene)}bis­[2-(tri­fluoro­meth­oxy)phenol]. The crystal packing is stabilized by intra­molecular O—H∙∙∙O and inter­molecular C—H∙∙∙F, C—H∙∙∙O and C—H∙∙∙π hydrogen bonds. In addition, weak π–π inter­actions form a three-dimensional structure. Hirshfeld surface analysis and two-dimensional fingerprint plots were performed and created to analyze the inter­molecular inter­actions present in the crystal, indicating that the most important contributions for the crystal packing are from F∙∙∙H/H∙∙∙F (25.7%), H∙∙∙H (23.5%) and C∙∙∙H/H∙∙∙C (12.6%) inter­actions. [ABSTRACT FROM AUTHOR]

In the title compound, bis­(2-meth­oxy­ethyl xanthato-κS)(N,N,N′,N′-tetra­methyl­-ethylenedi­amine-κ²N,N′)zinc(II) acetone hemisolvate, [Zn(C4H7O2S2)2(C6H16N2)]·0.5C3H6O, the ZnII ion is coordinated by two N atoms of the N,N,N′,N′-tetra­methyl­ethylenedi­amine ligand and two S atoms from two 2-meth­oxy­ethyl xanthate ligands. The amine ligand is disordered over two orientations and was modelled with refined occupancies of 0.538 (6) and 0.462 (6). The mol­ecular structure features two C—H∙∙∙O and two C—H∙∙∙S intra­molecular inter­actions. In the crystal, mol­ecules are linked by weak C—H∙∙∙O and C—H∙∙∙S hydrogen bonds, forming a three-dimensional supra­molecular architecture. The mol­ecular structure was optimized using density functional theory (DFT) at the B3LYP/6–311 G(d,p) level. The smallest HOMO–LUMO energy gap (3.19 eV) indicates the suitability of this crystal for optoelectronic applications. The mol­ecular electrostatic potential (MEP) further identifies the positive, negative and neutral electrostatic potential regions of the mol­ecules. Half a mol­ecule of disordered acetone was removed with the solvent-mask procedure in OLEX2. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title compound, [Fe(C13H18BN6)2], contains two half independent complex molecules. In each complex, the FeII atom is located on an inversion center and is surrounded by two scorpionate ligand butyltris(1Hpyrazol- 1-yl)borate molecules that coordinate to the iron(II) ion through the N atoms of the pyrazole groups. The two independent complex molecules differ essentially in the conformation of the butyl substituents. In the crystal, the complex molecules are linked by a series of C—H···π interactions, which generate a supramolecular three-dimensional structure. At 120 K, the average Fe—N bond distance is 1.969 Å, indicating the low-spin state of the iron(II) atom, which does not change upon heating, as demonstrated by hightemperature magnetic susceptibility measurements. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title compound, C15H12N2O2, contains two crystallographically independent mol­ecules in which the dihedral angles between the benzene rings in each are 13.26 (5) and 7.87 (5)°. An intra­molecular O—H···N hydrogen bonds results in the formation of an S(6) ring motif. In the crystal, mol­ecules are linked by weak C—H···O and C—H···N hydrogen bonds, forming layers parallel to (011). In addition, π–π stacking inter­actions with centroid–centroid distances in the range 3.693 (2)–3.931 (2) Å complete the three-dimensional network. [ABSTRACT FROM AUTHOR]

The title compound, C9H11NO2, was obtained as unexpected product from the reaction of (4-{2-benz­yloxy-5-[(E)-(3-chloro-4-methyl­phen­yl)diazen­yl]benzyl­idene}-2-phenyl­oxazol-5(4H)-one) with 2-meth­oxy­aniline in the presence of acetic acid as solvent. The amide group is not coplanar with the benzene ring, as shown by the C—N—C—O and C—N—C—C torsion angles of −2.5 (3) and 176.54 (19)°, respectively. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (53.9%), C⋯H/H⋯C (21.4%), O⋯H/H⋯O (21.4%) and N⋯H/H⋯N (1.7%) inter­actions. [ABSTRACT FROM AUTHOR]

In the title compounds, 9-bromo-2,5-dimethyl-11,12-di­hydro-5H-5,11-methano­benzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxa­diazo­cine, C13H13BrN4O (I), and 7-meth­oxy-5-methyl-2-(pyridin-4-yl)-11,12-di­hydro-5H-5,11-methano­benzo[g][1,2,4]tri­azolo[1,5-c][1,3,5]oxa­diazo­cine, C18H17N5O2 (II), the triazole ring is inclined to the benzene ring by 85.15 (9) and 76.98 (5)° in compounds I and II, respectively. In II, the pyridine ring is almost coplanar with the triazole ring, having a dihedral angle of 4.19 (8)°. In the crystal of I, pairs of N—HN hydrogen bonds link the mol­ecules to form inversion dimers with an R2²(8) ring motif. The dimers are linked by C—H...π and C—Br...π inter­actions forming layers parallel to the bc plane. In the crystal of II, mol­ecules are linked by N—H...N and C—H...O hydrogen bonds forming chains propagating along the b-axis direction. The inter­molecular inter­actions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, and the mol­ecular electrostatic potential surface was also analysed. The Hirshfeld surface analysis of I suggests that the most significant contributions to the crystal packing are H...H (42.4%) and O...H/H...O (17.9%) contacts. For compound II, the H...H (48.5%), C...H/H...C (19.6%) and N...H/H...N (16.9%) inter­actions are the most important contributions. [ABSTRACT FROM AUTHOR]

In the complex cation of the title compound, [Fe(C27H41N10O3)](PF6)2, the tripodal tris­{4-[1-(2-meth­oxy­eth­yl)imidazol-2-yl]-3-aza­but-3-en­yl}amine ligand is coordinated to an FeII ion through the nitro­gen atoms of three imidazole and three imino groups. The Fe atom exhibits a distorted octa­hedral geometry. In the crystal, L and D anti­podes are arranged in layers in the bc plane. Weak C···F and C—H···F/O contacts exist between the ligands of the complex cation and the PF6− anions, generating a three-dimensional network. At 120 K, the FeII ion is in a low-spin state, with an average Fe—N bond distance of 1.970 (2) Å. On heating, the FeII ion converts to the high-spin state, as demonstrated by magnetic susceptibility measurements [ABSTRACT FROM AUTHOR]

The title compound, C14H12ClNO3, is a Schiff base that exists in the keto–enamine tautomeric form and adopts a Z configuration. In the crystal, the dihedral angle between the planes of the benzene rings is 5.34 (15)°. The roughly planar geometry of the mol­ecule is stabilized by a strong intra­molecular N—HO hydrogen bond. In the crystal, pairs of centrosymmetrically related mol­ecules are linked by O—H···O hydrogen bonds, forming R2²(10) rings. Besides this, the mol­ecules form stacks along the [001] direction with C—H···π and C—H···Cl contacts between the stacks. The inter­molecular inter­actions in the crystal were analysed using Hirshfeld surfaces. The most significant contribution to the crystal packing is from H···H contacts (30.8%). [ABSTRACT FROM AUTHOR]

In the title complex, (6,6′-{(1E,1′E)-[ethane-1,2-diylbis(aza­nylyl­idene)]bis(methanylyl­idene)}bis­[2-(tri­fluoro­meth­oxy)phenol]-κ4O,N,N′,O′)nickel(II), [Ni(C18H12F6N2O4)], the nickel(II) ion has a square-planar coordination sphere, being ligated by two N and two O atoms of the Schiff base ligand 6,6′-{(1E,1′E)-[ethane-1,2-diylbis(aza­nylyl­idene)]bis­(methanylyl­idene)}bis­[2-(tri­fluoro­meth­oxy)phenol] (L). Inversion-related mol­ecules are linked by a short Ni···Ni inter­action of 3.2945 (6) Å forming a dimer. In the crystal, the dimers stack up the a axis, with a closest Ni···Ni separation of ca 3.791 Å. There are no other significant inter­molecular inter­actions present. However, the Hirshfeld surface analysis and the two-dimensional fingerprint plots indicate that the packing is dominated by H···F/F···H, H···H, O···H/H···O and C···H/H···C contacts. [ABSTRACT FROM AUTHOR]