Information card for entry 7018083

Structure parameters

• Common name: trans-(Fe(ii)(NCS)2(DCrCr5)2(Na)2)(ClO4)2.4CH3CH2CH2OH
• Chemical name: trans-[Fe(II)(NCS)2(DCrCr5)2(Na)2](ClO4)2.4CH3CH2CH2OH
• Formula: C80 H128 Cl2 Fe N18 Na2 O28 S2
• Calculated formula: C80 H122 Cl2 Fe N18 Na2 O28 S2
• SMILES: n1c(N2c3cccc[n]3[Fe]3(N=C=S)(N=C=S)([n]4ccccc4N(c4cccc[n]34)c3nc(nc(n3)N3CCOCCOCCOCCOCC3)N3CCOCCOCCOCCOCC3)[n]3c2cccc3)nc(nc1N1CCOCCOCCOCCOCC1)N1CCOCCOCCOCCOCC1.[O-]Cl(=O)(=O)=O.C(O)CC.CCCO.OCCC.OCCC.O=Cl(=O)(=O)[O-].[Na+].[Na+]
• 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: 12.2574 ± 0.0007 Å
• b: 13.2322 ± 0.0008 Å
• c: 16.4992 ± 0.001 Å
• α: 76.909 ± 0.002°
• β: 87.406 ± 0.002°
• γ: 65.031 ± 0.002°
• Cell volume: 2359 ± 0.2 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No