Information card for entry 7119259

Structure parameters

• Formula: C132 H99 Br F12 Fe2 N36 O2 P2
• Calculated formula: C132 H99 Br F12 Fe2 N36 O2 P2
• 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: 13.5619 ± 0.0005 Å
• b: 13.5619 ± 0.0005 Å
• c: 37.307 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5942.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No