Information card for entry 7029723

Structure parameters

• Formula: C66 H108 Cr I6 N3 O12
• Calculated formula: C66 H108 Cr I6 N3 O12
• Title of publication: Halogen-bonding in a new family of tris(haloanilato)metallate(iii) magnetic molecular building blocks.
• Authors of publication: Atzori, Matteo; Artizzu, Flavia; Sessini, Elisa; Marchiò, Luciano; Loche, Danilo; Serpe, Angela; Deplano, Paola; Concas, Giorgio; Pop, Flavia; Avarvari, Narcis; Laura Mercuri, Maria
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7006 - 7019
• a: 24.339 ± 0.001 Å
• b: 20.262 ± 0.001 Å
• c: 32.155 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15857.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No