Information card for entry 7017879

Structure parameters

• Common name: trans-[Fe(II)(NCSe)2(DDB)2].2CH3OH
• Chemical name: trans-[Fe(II)(NCSe)2(DDB)2].2CH3OH
• Formula: C62 H96 Fe N18 O2 Se2
• Calculated formula: C62 H96 Fe N18 O2 Se2
• Title of publication: Polymorphism and spin crossover in mononuclear Fe(II) species containing new dipyridylamino-substituted s-triazine ligands.
• Authors of publication: Ross, Tamsyn M.; Moubaraki, Boujemaa; Neville, Suzanne M.; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1512 - 1523
• a: 8.4438 ± 0.0002 Å
• b: 10.2305 ± 0.0003 Å
• c: 20.6112 ± 0.0007 Å
• α: 94.441 ± 0.001°
• β: 93.203 ± 0.001°
• γ: 109.678 ± 0.001°
• Cell volume: 1665.09 ± 0.09 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No