Crystal structure of bis-{3-(3,4-di-meth-oxy-phen-yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)-methanol-chloro-form (1/2/2).

The unit cell of the title compound, [Fe(C18H15N6O2)2]·2CH3OH·2CHCl3, consists of a charge-neutral complex mol-ecule, two methanol and two chloro-form mol-ecules. In the complex, the two tridentate 2-(5-(3,4-di-meth-oxy-phen-yl)-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-octa-hedral coordination sphere. Neighbouring tapered mol-ecules are linked through weak C-H(pz)⋯π(ph) inter-actions into one-dimensional chains, which are joined into two-dimensional layers through weak C-H⋯N/C/O inter-actions. Furthermore, the layers stack in a three-dimensional network linked by weak inter-layer C-H⋯π inter-actions of the meth-oxy and phenyl groups. The inter-molecular contacts were qu-anti-fied 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 H⋯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 qu-antify the inter-action energies in the crystal structure.

Crystal structure of bis-{3-(3-bromo-4-methoxyphenyl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}-iron(II) methano-l disolvate.

The unit cell of the title compound, [FeII(C17H12BrN6O)2]·2MeOH, consists of a charge-neutral complex mol-ecule and two independent mol-ecules of methanol. In the complex mol-ecule, the two tridentate ligand mol-ecules 2-[5-(3-bromo-4-meth-oxy-phen-yl)-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-octa-hedral coordination sphere around the central ion. In the crystal, neighbouring asymmetric mol-ecules are linked through weak C-H(pz)⋯π(ph) inter-actions into chains, which are then linked into layers by weak C-H⋯N/C inter-actions. Finally, the layers stack into a three-dimensional network linked by weak inter-layer C-H⋯π inter-actions between the meth-oxy groups and the phenyl rings. The inter-molecular contacts were qu-anti-fied 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 Å, indicating the low-spin state of the FeII ion. Energy framework analysis at the HF/3-21 G theory level was performed to qu-antify the inter-action energies in the crystal structure.

Crystal structure of bis-{3-(3,4-di-methyl-phen-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate.

As a result of the high symmetry of the Aea2 structure, the asymmetric unit of the title compound, [FeII(C18H15N6)2]·2MeOH, consists of half of a charge-neutral complex mol-ecule and a discrete methanol mol-ecule. The planar anionic tridentate ligand 2-[5-(3,4-di-methyl-phen-yl)-4H-1,2,4-triazol-3-ato]-6-(1H-pyrazol-1-yl)pyridine coordinates the FeII ion meridionally through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa-hedral coordination sphere of the central ion. The average Fe-N bond distance is 1.955 Å, indicating a low-spin state of the FeII ion. Neighbouring cone-shaped mol-ecules, nested into each other, are linked through double weak C-H(pz)⋯π(ph') inter-actions into mono-periodic columns, which are further linked through weak C-H⋯N'/C' inter-actions into di-periodic layers. No inter-actions shorter than the sum of the van der Waals radii of the neighbouring layers are observed. Energy framework analysis at the B3LYP/6-31 G(d,p) theory level, performed to qu-antify the inter-molecular inter-action energies, reproduces the weak inter-layer inter-actions in contrast to the strong inter-action within the layers. Inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, showing the relative contributions of the contacts to the crystal packing to be H⋯H 48.5%, H⋯C/C⋯H 28.9%, H⋯N/N⋯H 16.2% and C⋯C 2.4%.

Crystal structure of (N 1,N 3-bis-{[1-(4-meth-oxy-benz-yl)-1H-1,2,3-triazol-4-yl]methyl-idene}-2,2-di-meth-yl-propane-1,3-di-amine)-bis-(thio-cyanato)-iron(II).

The unit cell of the title compound, [FeII(NCS)2(C29H32N8O2)], consists of eight charge-neutral complex mol-ecules. In the complex mol-ecule, the tetra-dentate ligand N 1,N 3-bis-{[1-(4-meth-oxy-benz-yl)-1H-1,2,3-triazol-4-yl]methyl-ene}-2,2-di-methyl-propane-1,3-di-amine coordinates to the FeII ion through the N atoms of the 1,2,3-triazole and aldimine groups. Two thio-cyanate anions, coordinated through their N atoms, complete the coordination sphere of the central Fe ion. In the crystal, neighbouring mol-ecules are linked through weak C⋯C, C⋯N and C⋯S inter-actions into a one-dimensional chain running parallel to [010]. The inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H (37.5%), H⋯C/C⋯H (24.7%), H⋯S/S⋯H (15.7%) and H⋯N/N⋯H (11.7%). The average Fe-N bond distance is 2.167 Å, indicating the high-spin state of the FeII ion, which does not change upon cooling, as demonstrated by low-temperature magnetic susceptibility measurements.

Crystal structure of the mixed methanol and ethanol solvate of bis-{3,4,5-trimeth-oxy-N'-[1-(pyridin-2-yl)ethyl-idene]benzohydrazidato}zinc(II).

The unit cell of the title compound, [Zn(C17H18N3O4)2]·CH4O·C2H6O, contains two complex mol-ecules 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-trimeth-oxy-N'-[1-(pyridin-2-yl)ethyl-idene]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 inter-actions between the planar ligand moieties, which are further connected by C⋯O and C⋯C inter-actions. The inter-molecular inter-actions 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%) inter-actions.

Crystal structure and magnetic properties of bis-[butyl-tris-(1H-pyrazol-1-yl)borato]iron(II).

The asymmetric unit of the title compound, [Fe(C13H18BN6)2], contains two half independent complex mol-ecules. In each complex, the FeII atom is located on an inversion center and is surrounded by two scorpionate ligand butyl-tris-(1H-pyrazol-1-yl)borate mol-ecules that coordinate to the iron(II) ion through the N atoms of the pyrazole groups. The two independent complex mol-ecules differ essentially in the conformation of the butyl substituents. In the crystal, the complex mol-ecules are linked by a series of C-H⋯π inter-actions, which generate a supra-molecular 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 high-temperature magnetic susceptibility measurements.

Crystal structure and magnetic properties of (tris-{4-[1-(2-meth-oxy-eth-yl)imidazol-2-yl]-3-aza-but-3-enyl}amine)-iron(II) bis-(hexa-fluorido-phosphate).

In the complex cation of the title compound, [Fe(C27H41N10O3)](PF6)2, the tripodal tris-{4-[1-(2-meth-oxy-eth-yl)imidazol-2-yl]-3-aza-but-3-en-yl}amine ligand is coordinated to an FeII ion through the nitro-gen atoms of three imidazole and three imino groups. The Fe atom exhibits a distorted octa-hedral geometry. In the crystal, l and d anti-podes 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.