Information card for entry 7014295

Structure parameters

• Formula: C54 H112 Cl6 Cu6 N18 O32
• Calculated formula: C54 H108 Cl6 Cu8 N18 O32
• Title of publication: Structure and magnetic properties of tri- and hexa-nuclear hydroxo-bridged copper(II) complexes formed by a trimacrocyclic derivative of 1,4,7-triazacyclononane
• Authors of publication: Bim Graham; Leone Spiccia; Gary D. Fallon; Milton T. W. Hearn; Frank E. Mabbs; Boujemaa Moubaraki; Keith S. Murray
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Pages of publication: 1226 - 1232
• a: 14.4299 ± 0.0004 Å
• b: 13.941 ± 0.0006 Å
• c: 21.463 ± 0.001 Å
• α: 90°
• β: 109.377 ± 0.001°
• γ: 90°
• Cell volume: 4073.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections: 1.815
• Goodness-of-fit parameter for all reflections included in the refinement: 2.214
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No