Information card for entry 1547966

Structure parameters

• Formula: C8 H6 Br4 N4 Re
• Calculated formula: C8 H6 Br4 N4 Re
• SMILES: [Re]1(Br)(Br)(Br)(Br)[n]2cccnc2c2[n]1cccn2
• Title of publication: Pressure induced enhancement of the magnetic ordering temperature in rhenium(IV) monomers
• Authors of publication: Christopher H. Woodall; Gavin A. Craig; Alessandro Prescimone; Martin Misek; Joan Cano; Juan Faus; Michael R. Probert; Simon Parsons; Stephen Moggach; Jose Martinez-Lillo; Mark Murrie; Konstantin V. Kamenev; Euan K. Brechin
• Journal of publication: Nature Communications
• Year of publication: 2017
• Journal volume: 7
• Pages of publication: 13870
• a: 9.4883 ± 0.0003 Å
• b: 10.7299 ± 0.0004 Å
• c: 13.3288 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1356.99 ± 0.08 ų
• Cell temperature: 4 ± 2 K
• Ambient diffraction temperature: 3.93 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No