Information card for entry 4125479

Structure parameters

• Common name: 1.3(H2O)
• Formula: C44 H32 Fe2 N24 O6 Pd2
• Calculated formula: C44 H32 Fe2 N24 O6 Pd2
• Title of publication: Guest Programmable Multistep Spin Crossover in a Porous 2-D Hofmann-Type Material.
• Authors of publication: Murphy, Michael J.; Zenere, Katrina A.; Ragon, Florence; Southon, Peter D.; Kepert, Cameron J.; Neville, Suzanne M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 3
• Pages of publication: 1330 - 1335
• a: 26.48 ± 0.005 Å
• b: 7.2231 ± 0.0015 Å
• c: 28.774 ± 0.006 Å
• α: 90°
• β: 110.34 ± 0.03°
• γ: 90°
• Cell volume: 5160 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1491
• Residual factor for significantly intense reflections: 0.1205
• Weighted residual factors for significantly intense reflections: 0.2524
• Weighted residual factors for all reflections included in the refinement: 0.2652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No