Information card for entry 2015811

Structure parameters

• Chemical name: Bis(μ-acetato)(μ-2,6-bis{[(2-hydroxyethyl)(2-pyridylmethyl)amino]methyl}- 4-methylphenolato)dinickel(II) hexafluorophosphate hemihydrate
• Formula: C29 H38 F6 N4 Ni2 O7.5 P
• Calculated formula: C29 H38 F6 N4 Ni2 O7.5 P
• SMILES: [Ni]12345[O]6[Ni]78([OH]CC[N]7(Cc7c6c(cc(c7)C)C[N]4(Cc4[n]5cccc4)CC[OH]1)Cc1[n]8cccc1)(OC(=[O]2)C)[O]=C(O3)C.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Bis(μ-acetato)(μ-2,6-bis{[(2-hydroxyethyl)(2-pyridylmethyl)amino]methyl}-4-methylphenolato)dinickel(II) hexafluorophosphate hemihydrate
• Authors of publication: Chen, Jing-Wen; Liu, Bin; Chen, Xiao-Qing; Li, Yi-Zhi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m42 - m44
• a: 15.7776 ± 0.0019 Å
• b: 17.191 ± 0.002 Å
• c: 25.513 ± 0.003 Å
• α: 90°
• β: 93.914 ± 0.003°
• γ: 90°
• Cell volume: 6903.8 ± 1.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes