Information card for entry 2217097

Structure parameters

• Chemical name: μ-Acetato-κ^2^<i>O</i>:<i>O</i>'-[7,23-dibenzyl-15,31-dichloro- 3,7,11,19,23,27-hexaazatricyclo[27.3.1.1^13,17^]tetratriconta- 1(32),2,11,13,15,17(34),18,27,29(33),30- decaene-33,34-diolato-κ^10^<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^6^,<i>O</i>^1^, <i>O</i>^2^:<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^3^,<i>O</i>^1^,<i>O</i>^2^] dinickel perchlorate acetonitrile disolvate
• Formula: C48 H55 Cl3 N8 Ni2 O8
• Calculated formula: C48 H55 Cl3 N8 Ni2 O8
• SMILES: c12c3cc(cc1C=[N]1CCC[N]4(CCC[N]5=Cc6cc(cc7c6[O]6[Ni]8145[O]2[Ni]126([N](CCC[N]1(CCC[N]2=C7)Cc1ccccc1)=C3)OC(C)=[O]8)Cl)Cc1ccccc1)Cl.C(#N)C.C(#N)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: μ-Acetato-κ^2^<i>O</i>:<i>O</i>'-[7,23-dibenzyl-15,31-dichloro-3,7,11,19,23,27-hexaazatricyclo[27.3.1.1^13,17^]tetratriconta-1(32),2,11,13,15,17(34),18,27,29(33),30-decaene-33,34-diolato-κ^10^<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^6^,<i>O</i>^1^,<i>O</i>^2^:<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^3^,<i>O</i>^1^,<i>O</i>^2^]dinickel(II) perchlorate acetonitrile disolvate
• Authors of publication: Juan Kong; Hong Zhou; Zhi-Quan Pan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m18 - m18
• a: 16.7957 ± 0.0014 Å
• b: 17.2146 ± 0.0015 Å
• c: 18.0209 ± 0.0015 Å
• α: 90°
• β: 99.305 ± 0.002°
• γ: 90°
• Cell volume: 5141.8 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes