Information card for entry 7101128

Structure parameters

• Formula: C98 H105 K4 N57 Ni12 O33
• Calculated formula: C98 H88 K4 N57 Ni12 O33
• Title of publication: A novel high-spin heterometallic Ni12K4cluster incorporating large Ni‒azide circles and an in situ cyanomethylated di-2-pyridyl ketone
• Authors of publication: Tong, Ming-Liang; Monfort, Montserrat; Juan, Juan Modesto Clemente; Chen, Xiao-Ming; Bu, Xian-He; Ohba, Masaaki; Kitagawa, Susumu
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2005
• Journal issue: 2
• Pages of publication: 233 - 235
• a: 15.634 ± 0.003 Å
• b: 16.604 ± 0.003 Å
• c: 18.257 ± 0.004 Å
• α: 70.34 ± 0.03°
• β: 85.79 ± 0.03°
• γ: 69.34 ± 0.03°
• Cell volume: 4170.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1215
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.271
• Weighted residual factors for all reflections included in the refinement: 0.2925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No