Information card for entry 7131066

Structure parameters

• Chemical name: Cu31O12(OH)18(O2CtBu)18(NO3)2(iPrOH)6.6(iPrOH)
• Formula: C126 H276 Cu31 N2 O84
• Calculated formula: C126 H276 Cu31 N2 O84
• Title of publication: Synthesis of a nanoscale Cu(II)₃₁-oxo-carboxylate cluster, and effect of Cu-oxo cluster size on visible-light absorption.
• Authors of publication: Barnes, Thomas J.; Payne, Jack; Pike, Sebastian D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 59 - 62
• a: 19.2171 ± 0.0006 Å
• b: 19.0958 ± 0.0006 Å
• c: 26.9688 ± 0.0008 Å
• α: 90°
• β: 90.3848 ± 0.0017°
• γ: 90°
• Cell volume: 9896.4 ± 0.5 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections: 0.2273
• Weighted residual factors for significantly intense reflections: 0.2112
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0072
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No