Information card for entry 7229770

Structure parameters

• Formula: C18 H20 Cl2 N4 Ni O4
• Calculated formula: C18 H20 Cl2 N4 Ni O4
• SMILES: c1c(ncc[n]1[Ni]12(OC(=CC(C)=[O]1)C)([n]1cc(ncc1)Cl)OC(=CC(C)=[O]2)C)Cl
• Title of publication: Testing the limits of halogen bonding in coordination chemistry
• Authors of publication: Borovina, Mladen; Kodrin, Ivan; Đaković, Marijana
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 539
• a: 6.3212 ± 0.0005 Å
• b: 8.9502 ± 0.0007 Å
• c: 10.0197 ± 0.0008 Å
• α: 100.977 ± 0.007°
• β: 100.919 ± 0.007°
• γ: 99.073 ± 0.006°
• Cell volume: 535.27 ± 0.08 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0498
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No