Information card for entry 7105497

Structure parameters

• Formula: C34.67 H29.67 Fe N14 O2.17 S2
• Calculated formula: C34.6667 H29.6667 Fe N14 O2.16667 S2
• Title of publication: Spin crossover in co-crystallised 2 ∶ 1 cis∶trans [FeII(pldpt)2(NCS)2] occurs only in ⅓ of the iron centres
• Authors of publication: Kitchen, Jonathan A.; Jameson, Guy N. L.; Tallon, Jeffery L.; Brooker, Sally
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 3200 - 3202
• a: 8.3788 ± 0.0008 Å
• b: 18.0665 ± 0.0017 Å
• c: 18.9973 ± 0.0018 Å
• α: 87.501 ± 0.004°
• β: 82.316 ± 0.004°
• γ: 76.712 ± 0.004°
• Cell volume: 2773.4 ± 0.5 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1366
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No