Information card for entry 7005019

Structure parameters

• Formula: C80 H78 B2 F8 N24 Ni4 O8
• Calculated formula: C80 H76 B2 F8 N24 Ni4 O8
• SMILES: [Ni]12345[n]6cc[n]7[Ni]89%10([N](=C(O)c7c6C(=O)N1CCc1[n]2cccc1)CCc1[n]8cccc1)[n]1cc[n]2[Ni]678([n]%11cc[n]%12[Ni]%13%14%15(N(C(=O)c%12c%11C(O)=[N]6CCc6[n]7cccc6)CCc6[n]%13cccc6)[n]6cc[n]3c(c6C(O)=[N]%14CCc3[n]%15cccc3)C(=O)N4CCc3[n]5cccc3)[N](=C(O)c2c1C(=O)N9CCc1[n]%10cccc1)CCc1[n]8cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: A [2 x 2] nickel(ii) grid and a copper(ii) square result from differing binding modes of a pyrazine-based diamide ligand.
• Authors of publication: Klingele, Julia; Boas, John F.; Pilbrow, John R.; Moubaraki, Boujemaa; Murray, Keith S.; Berry, Kevin J.; Hunter, Keith A.; Jameson, Geoffrey B.; Boyd, Peter D. W.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 6
• Pages of publication: 633 - 645
• a: 21.7134 ± 0.0003 Å
• b: 21.8434 ± 0.0003 Å
• c: 26.2468 ± 0.0001 Å
• α: 108.823 ± 0.001°
• β: 103.04 ± 0.001°
• γ: 90.721 ± 0.001°
• Cell volume: 11429.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1484
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.746
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No