Information card for entry 7114870

Structure parameters

• Formula: C70 H102 Cl18 N8 Ni4 O4
• Calculated formula: C70 H102 Cl18 N8 Ni4 O4
• SMILES: c12cc3C=[N](c4c(cccc4C(C)C)C(C)C)[Ni]45(n3[n]1[Ni]13([N](=C2)c2c(cccc2C(C)C)C(C)C)([OH]CC)[Cl][Ni]26([Cl]1[Ni]1([n]7c(cc(C=[N]6c6c(cccc6C(C)C)C(C)C)n27)C=[N]1c1c(cccc1C(C)C)C(C)C)([OH]CC)([Cl]4)[Cl]53)([OH]CC)Cl)([OH]CC)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: An unusual hexanickel cage complex with µ- and µ3-chloro bridges and an interstitial µ6-chloride
• Authors of publication: Röder, Jens C.; Meyer, Franc; Pritzkow, Hans
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 21
• Pages of publication: 2176
• a: 11.5542 ± 0.0002 Å
• b: 13.6937 ± 0.0002 Å
• c: 16.0974 ± 0.0003 Å
• α: 97.368 ± 0.001°
• β: 110.249 ± 0.001°
• γ: 102.478 ± 0.001°
• Cell volume: 2275.05 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No