Information card for entry 7055680

Structure parameters

• Common name: 1- Ni-tpmc_binuclear complex
• Chemical name: [Ni2(tpmc)(?-NO3)](NO3)3 (H2O)2
• Formula: C34 H54 Li N13 Ni2 O20
• Calculated formula: C34 H54 Li N13 Ni2 O20
• SMILES: C1C[N]23CCC[N]45CC[N]67CCC[N]81Cc1cccc[n]1[Ni]138([O]3[Ni]57([n]5c(C4)cccc5)([n]4c(C6)cccc4)[O]=N3=[O]1)[n]1c(C2)cccc1.O=N(=O)[O-].O.[OH2][Li]1([OH2])([OH2])([O]=N(=O)O1).O=N(=O)[O-].O=N(=O)[O-].O
• Title of publication: Adsorption of water induces a reversible structural phase transition and colour change in new nickel(ii) macrocyclic complexes forming flexible supramolecular networks
• Authors of publication: Ruiz-Herrera, Brenda Lizette; Flores-Álamo, Marcos; Toscano, Rubén Alfredo; Escudero, Roberto; Sosa-Torres, Martha Elena
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 7465
• a: 11.2417 ± 0.0007 Å
• b: 18.3142 ± 0.0011 Å
• c: 22.6389 ± 0.0013 Å
• α: 90°
• β: 101.822 ± 0.006°
• γ: 90°
• Cell volume: 4562.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0825
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No