Information card for entry 4125480

Structure parameters

• Common name: 1.3(H2O)
• Formula: C22 H16 Fe N12 O3 Pd
• Calculated formula: C22 H16 Fe N12 O3 Pd
• 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: 26.5529 ± 0.0014 Å
• b: 7.2804 ± 0.0005 Å
• c: 28.9809 ± 0.0013 Å
• α: 90°
• β: 110.53 ± 0.005°
• γ: 90°
• Cell volume: 5246.6 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.238
• Weighted residual factors for all reflections included in the refinement: 0.2554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No