Information card for entry 7119258

Structure parameters

• Formula: C140 H119.2 Fe2 I4.8 N36 O6
• Calculated formula: C140 H111.2 Fe2 I4.8 N36 O6
• Title of publication: Guest-tuned spin crossover in flexible supramolecular assemblies templated by a halide (Cl(-), Br(-) or I(-)).
• Authors of publication: Darawsheh, M. D.; Barrios, L. A.; Roubeau, O.; Teat, S. J.; Aromí, G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 569 - 572
• a: 23.9867 ± 0.0008 Å
• b: 13.4513 ± 0.0005 Å
• c: 40.6047 ± 0.0014 Å
• α: 90°
• β: 91.448 ± 0.002°
• γ: 90°
• Cell volume: 13097 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.212
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No