Information card for entry 7203715

Structure parameters

• Common name: Bis(2,6-bis(3-(hydroxymethyl)pyrazol-1-yl)pyridine)iron(ii) diperchlorate, alpha polymorph
• Chemical name: Bis[2,6-bis{3-(hydroxymethyl)pyrazol-1-yl}pyridine]iron(II) diperchlorate, alpha polymorph
• Formula: C26 H26 Cl2 Fe N10 O12
• Calculated formula: C26 H26 Cl2 Fe N10 O12
• SMILES: [Fe]1234([n]5c(cccc5n5[n]2c(cc5)CO)n2[n]1c(cc2)CO)[n]1c(cccc1n1[n]4c(cc1)CO)n1[n]3c(cc1)CO.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: An iron(ii) complex salt that crystallises in three crystal forms, one of which undergoes a sterically controlled incomplete spin-state transition on cooling
• Authors of publication: Jérôme Elhaïk; Colin A. Kilner; Malcolm A. Halcrow
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 151
• a: 16.27 ± 0.0006 Å
• b: 11.3714 ± 0.0004 Å
• c: 16.604 ± 0.0006 Å
• α: 90°
• β: 91.6986 ± 0.0016°
• γ: 90°
• Cell volume: 3070.6 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No