Information card for entry 4320908

Structure parameters

• Formula: C30 H48 Cl4 Fe2 N48 O16
• Calculated formula: C30 H48 Cl4 Fe2.004 N48 O16
• Title of publication: Synthesis, Crystal Structure, EXAFS, and Magnetic Properties of Catena [μ-Tris(1,2-bis(tetrazol-1-yl)propane-N1,N1')iron(II)] Bis(perchlorate). First Crystal Structure of an Iron(II) Spin-Crossover Chain Compound
• Authors of publication: Petra J. van Koningsbruggen; Yann Garcia; Olivier Kahn; Léopold Fournès; Huub Kooijman; Anthony L. Spek; Jaap G. Haasnoot; Jacques Moscovici; Karine Provost; Alain Michalowicz; Franz Renz; Philipp Gütlich
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1891 - 1900
• a: 11.0301 ± 0.0018 Å
• b: 11.0301 ± 0.0018 Å
• c: 14.5458 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1532.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No