Information card for entry 7114869

Structure parameters

• Formula: C92 H121 Cl19 N12 Ni6
• Calculated formula: C92 H121 Cl19 N12 Ni6
• SMILES: [Ni]12345[Cl]6[Ni]789([Cl]1)[Cl][Ni]1%106([Cl]2)[Cl]2637[Ni]37%11([Cl][Ni]%12%132([Cl][Ni]26([N](=Cc6[n]2n1c(c6)C=[N]%10c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([Cl]3)[Cl]7%12)[n]1n8c(cc1C=[N]%13c1c(cccc1C(C)C)C(C)C)C=[N]9c1c(cccc1C(C)C)C(C)C)[n]1n4c(cc1C=[N]%11c1c(cccc1C(C)C)C(C)C)C=[N]5c1c(cccc1C(C)C)C(C)C.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl
• 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: 14.699 ± 0.01 Å
• b: 34.114 ± 0.015 Å
• c: 22.346 ± 0.017 Å
• α: 90°
• β: 107.01 ± 0.04°
• γ: 90°
• Cell volume: 10715 ± 12 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• 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: 0.1193
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.214
• Weighted residual factors for all reflections included in the refinement: 0.2547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No