Information card for entry 7102423

Structure parameters

• Common name: (Fe(mu-PyPz)(PyPzH)(NCSe))2.2H2O
• Formula: C34 H26 Fe2 N14 O2 Se2
• Calculated formula: C34 H26 Fe2 N14 O2 Se2
• SMILES: C(=N[Fe]123(n4c(cc[n]4[Fe]45(N=C=[Se])(n6c(cc[n]26)c2cccc[n]42)[n]2[nH]ccc2c2[n]5cccc2)c2cccc[n]12)[n]1[nH]ccc1c1[n]3cccc1)=[Se].O.O
• Title of publication: Structure and magnetism of a new pyrazolate bridged iron(II) spin crossover complex displaying a single HS-HS to LS-LS transition.
• Authors of publication: Leita, Ben A; Moubaraki, Boujemaa; Murray, Keith S; Smith, Jonathan P; Cashion, John D
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 2
• Pages of publication: 156 - 157
• a: 11.0548 ± 0.0003 Å
• b: 17.3638 ± 0.0006 Å
• c: 20.6543 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3964.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2346
• Residual factor for significantly intense reflections: 0.1058
• Weighted residual factors for significantly intense reflections: 0.2763
• Weighted residual factors for all reflections included in the refinement: 0.3639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No