Information card for entry 7037100

Structure parameters

• Formula: C63 H53 Cu6 F N18 O2
• Calculated formula: C63 H53 Cu6 F N18 O2
• SMILES: [Cu]123([OH]4[Cu]56([n]7n1ccc7)n1[n]([Cu]47(n4[n]2ccc4)n2[n]([Cu]489[OH]%10[Cu]%11(n%12[n]([Cu]%10%13(n%14[n]4ccc%14)[n]4n5c(cc4c4ccccc4)c4ccccc4)ccc%12)([n]4n8ccc4)[n]4n3c(cc4c3ccccc3)c3ccccc3)c(cc2c2ccccc2)c2ccccc2)ccc1)[F]679%11%13
• Title of publication: A trigonal prismatic Cu6-pyrazolato complex containing a μ6-F ligand.
• Authors of publication: Mathivathanan, Logesh; Al-Ameed, Karrar; Lazarou, Katerina; Trávníček, Zdeněk; Sanakis, Yiannis; Herchel, Radovan; McGrady, John E.; Raptis, Raphael G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20685 - 20691
• a: 13.344 ± 0.006 Å
• b: 16.175 ± 0.008 Å
• c: 16.597 ± 0.008 Å
• α: 91.652 ± 0.006°
• β: 105.727 ± 0.006°
• γ: 93.025 ± 0.006°
• Cell volume: 3440 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No