Information card for entry 7211777

Structure parameters

• Common name: (Ni7(OH)6(L1)6)(NO3)2
• Formula: C54 H66 N8 Ni7 O24
• Calculated formula: C54 H66 N8 Ni7 O24
• SMILES: C[N]1=Cc2cccc3c2[O]2[Ni]4561[OH]1[Ni]789%10[OH]%11[Ni]%12%13%14([N](C)=Cc%15cccc%16c%15[O]%13[Ni]%13%15([O]%17c%18c(C=[N]%13C)cccc%18[O](C)[Ni]%13%17([N](C)=Cc%17cccc(c%17[O]5%13)[O]6C)([OH]7%15)[OH]49)([OH]8%12)[O]%16C)[O]4[Ni]56%11([N](=Cc7cccc(c47)[O]%14C)C)[OH]%10[Ni]421([N](C)=Cc1cccc(c1[O]54)[O]6C)[O]3C.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Planar [Ni7] discs as double-bowl, pseudo metallacalix[6]arene host cavities
• Authors of publication: Meally, Seán T.; Karotsis, Georgios; Brechin, Euan K.; Papaefstathiou, Giannis S.; Dunne, Peter W.; McArdle, Patrick; Jones, Leigh F.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 59
• a: 13.806 ± 0.002 Å
• b: 13.806 ± 0.002 Å
• c: 23.27 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3841.2 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2446
• Weighted residual factors for all reflections included in the refinement: 0.2662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No