Information card for entry 7017413

Structure parameters

• Common name: (Fe(pypzH)(HCTMCP)(MeOH)2)
• Chemical name: [Fe(pypzH)(HCTMCP)(MeOH)2]
• Formula: C22 H15 Fe N9 O2
• Calculated formula: C22 H15 Fe N9 O2
• Title of publication: Complexes of a hexa-nitrile dianion with neutral, chelating co-ligands: Self-assembly, structure and magnetism.
• Authors of publication: Kutasi, Anna M.; Turner, David R.; Moubaraki, Boujemaa; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12358 - 12367
• a: 7.9896 ± 0.0016 Å
• b: 15.532 ± 0.003 Å
• c: 18.13 ± 0.004 Å
• α: 90°
• β: 98.89 ± 0.03°
• γ: 90°
• Cell volume: 2222.8 ± 0.8 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• 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: 0.0717
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No