Information card for entry 2016726

Structure parameters

• Chemical name: <i>catena</i>-poly[[bis(methanol-κO)bis(thiocyanato-κN)iron(II)]- μ-pyridine-4-carbaldehyde azine-κ^2^N:N']
• Formula: C16 H18 Fe N6 O2 S2
• Calculated formula: C16 H18 Fe N6 O2 S2
• SMILES: [Fe]([OH]C)([OH]C)(N=C=S)(N=C=S)[n]1ccc(cc1)/C=N/N=C/c1cc[n](cc1)[Fe]([OH]C)([OH]C)(N=C=S)(N=C=S)[n]1ccc(cc1)/C=N/N=C/c1ccncc1
• Title of publication: An interpenetrating primitive cubic net formed by hydrogen bonds and coordination bonds in <i>catena</i>-poly[[bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)iron(II)]-μ-1,2-bis(4-pyridylmethylene)hydrazine-κ^2^<i>N</i>:<i>N</i>']
• Authors of publication: Öhrström, Lars; Langer, Vratislav; Ghazzali, Mohamed
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m277 - m279
• a: 7.6903 ± 0.0004 Å
• b: 12.8591 ± 0.0007 Å
• c: 10.8707 ± 0.0006 Å
• α: 90°
• β: 107.941 ± 0.001°
• γ: 90°
• Cell volume: 1022.73 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes