Information card for entry 4309462

Structure parameters

• Formula: C72 H66 Cs2 N12 Ni12 O40 S12
• Calculated formula: C72 H56 Cs2.02 N12 Ni12 O39.98 S12
• 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: 19.0136 ± 0.0003 Å
• b: 19.0136 ± 0.0003 Å
• c: 8.5131 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2665.31 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No