Information card for entry 4330211

Structure parameters

• Formula: C50 H42 Cu3 F36 N6 O14
• Calculated formula: C50 H42 Cu3 F36 N6 O14
• Title of publication: Crucial Role of Paramagnetic Ligands for Magnetostructural Anomalies in "Breathing Crystals"
• Authors of publication: Evgeny V. Tretyakov; Svyatoslav E. Tolstikov; Anastasiya O. Suvorova; Aleksey V. Polushkin; Galina V. Romanenko; Artem S. Bogomyakov; Sergey L. Veber; Matvey V. Fedin; Dmitry V. Stass; Edward Reijerse; Wolfgang Lubitz; Ekaterina M. Zueva; Victor I. Ovcharenko
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9385 - 9394
• a: 12.0645 ± 0.0018 Å
• b: 12.7319 ± 0.0017 Å
• c: 13.74 ± 0.003 Å
• α: 95.768 ± 0.012°
• β: 107.811 ± 0.013°
• γ: 114.523 ± 0.009°
• Cell volume: 1764 ± 0.6 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 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: 0.2197
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.2391
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No