Information card for entry 4309461

Structure parameters

• Formula: C48 H42 N8 Ni9 O26 S8
• Calculated formula: C48 H42 N8 Ni9 O26 S8
• Title of publication: Isolated Magnetic Clusters of Co(II) and Ni(II) within 3-Dimensional Organic Frameworks of 6-Mercaptonicotinic Acid: Unique Structural Topologies Based on Selectivity for Hard and Soft Coordination Environments
• Authors of publication: Simon M. Humphrey; Richard A. Mole; Mary McPartlin; Eric J. L. McInnes; Paul T. Wood
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5981 - 5983
• a: 13.9938 ± 0.0002 Å
• b: 13.9938 ± 0.0002 Å
• c: 62.1034 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12161.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No