Information card for entry 4333174

Structure parameters

• Chemical name: Tetrakis-1-ethyl-3-methyl-imidazolium dodecakis-μ-bromo- hexa bromo-ferro-hexa-zirconium
• Formula: C24 H44 Br18 Fe N8 Zr6
• Calculated formula: C24 H44 Br18 Fe N8 Zr6
• SMILES: c1n(cc[n+]1CC)C.c1n(cc[n+]1CC)C.Br[Zr]1234[Br][Zr]567(Br)[Br][Zr]89([Br]1)(Br)[Br][Zr]1%10(Br)([Br][Zr]%11([Br]2)(Br)([Br][Zr](Br)([Br]1)([Br]3)([Br]7)[Fe]458%10%11)[Br]9)[Br]6.c1n(cc[n+]1CC)C.c1n(cc[n+]1CC)C
• Title of publication: Reversible bromide-chloride exchange in zirconium cluster compounds: synthesis by means of ionic liquids, structures, and some spectral data of (EMIm)(4)[(Zr(6)Z)Br(18)] cluster phases (Z = Be, Fe).
• Authors of publication: Willems, Johannes B.; Rohm, Henning W.; Geers, Christine; Köckerling, Martin
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 6197 - 6203
• a: 10.5746 ± 0.0004 Å
• b: 22.6567 ± 0.0009 Å
• c: 13.026 ± 0.0005 Å
• α: 90°
• β: 111.279 ± 0.002°
• γ: 90°
• Cell volume: 2908.1 ± 0.2 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No