Information card for entry 7119257

Structure parameters

• Formula: C166 H140 Cl13 Fe5 N36 O2
• Calculated formula: C166 H137.272 Cl13 Fe5 N36 O2
• 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: 13.4928 ± 0.0006 Å
• b: 21.3643 ± 0.001 Å
• c: 28.7728 ± 0.0013 Å
• α: 73.32 ± 0.003°
• β: 80.537 ± 0.003°
• γ: 85.23 ± 0.003°
• Cell volume: 7831.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.13
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No