Information card for entry 4330689

Structure parameters

• Common name: [Ni(OH)MnCl(PyN2dien(Me3))]
• Formula: C28 H33 Cl Mn N6 Ni O3
• Calculated formula: C28 H33 Cl Mn N6 Ni O3
• SMILES: [Ni]123[OH][Mn]45(Cl)[N]6(Cc7cccc(N3C(=O)c3[n]2c(C(=O)N1c1cccc(C[N]5(CC[N]4(CC6)C)C)c1)ccc3)c7)C
• Title of publication: Synthesis of Binucleating Macrocycles and Their Nickel(II) Hydroxo- and Cyano-Bridged Complexes with Divalent Ions: Anatomical Variation of Ligand Features
• Authors of publication: Xiaofeng Zhang; Deguang Huang; Yu-Sheng Chen; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11017 - 11029
• a: 8.727 ± 0.003 Å
• b: 17.896 ± 0.006 Å
• c: 17.134 ± 0.005 Å
• α: 90°
• β: 100.227 ± 0.006°
• γ: 90°
• Cell volume: 2633.4 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No