Information card for entry 7018085

Structure parameters

• Common name: trans-(Fe(ii)(NCS)2(DDCr5)).CH3OH
• Chemical name: trans-[Fe(II)(NCS)2(DDCr5)].CH3OH
• Formula: C36 H40 Fe N12 O5 S2
• Calculated formula: C36 H32 Fe N12 O5 S2
• Title of publication: Spin crossover in polymeric and heterometallic Fe(II) species containing polytopic dipyridylamino-substituted-triazine ligands.
• Authors of publication: Ross, Tamsyn M.; Moubaraki, Boujemaa; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 2571 - 2581
• a: 17.495 ± 0.002 Å
• b: 12.702 ± 0.002 Å
• c: 18.477 ± 0.002 Å
• α: 90°
• β: 104.548 ± 0.003°
• γ: 90°
• Cell volume: 3974.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0899
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2059
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71079 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No