Information card for entry 2014324

Structure parameters

• Common name: di-μ~3~-acetato-1κ^2^O,O':2κO';2κO:3κ^2^O,O'-di-μ~2~-acetato- 1κO:2κO';2κO:3κO'-octapyridyl-1κ^3^N,2κ^2^N,3κ^3^N-tricobalt(II) bis(hexafluorophosphate)
• Formula: C48 H52 Co3 F12 N8 O8 P2
• Calculated formula: C48 H52 Co3 F12 N8 O8 P2
• SMILES: C1(C)=[O][Co]2([n]3ccccc3)([O]3C(C)=[O][Co]3([n]3ccccc3)([n]3ccccc3)([n]3ccccc3)O1)([n]1ccccc1)[O]1C(C)=[O][Co]1([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[O]=C(C)O2.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F
• Title of publication: Insights into crystallization mechanism: a synchrotron study of polymorphism in a cobalt acetate cluster compound
• Authors of publication: Jonathan C. Burley; Timothy J. Prior
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m63 - m66
• a: 10.688 ± 0.004 Å
• b: 11.839 ± 0.004 Å
• c: 12.48 ± 0.004 Å
• α: 98.149 ± 0.005°
• β: 103.605 ± 0.005°
• γ: 111.722 ± 0.005°
• Cell volume: 1379.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.6711 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes