Information card for entry 4500879

Structure parameters

• Formula: C26 H19 N4 Ni O2.5 S2
• Calculated formula: C26 H18 N4 Ni O2.5 S2
• SMILES: [Ni]12([n]3ccccc3C(=[O]1)c1ccccc1)([n]1ccccc1C(=[O]2)c1ccccc1)(N=C=S)N=C=S.O
• Title of publication: Thiocyanate and Dicyanamide Anion Controlled Nuclearity in Mn, Co, Ni, Cu, and Zn Metal Complexes with Hemilabile Ligand 2-Benzoylpyridine
• Authors of publication: Ghosh, Totan; Chattopadhyay, Tanmay; Das, Sudhanshu; Mondal, Sandip; Suresh, Eringathodi; Zangrando, Ennio; Das, Debasis
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 3198
• a: 8.148 ± 0.006 Å
• b: 13.341 ± 0.009 Å
• c: 13.685 ± 0.009 Å
• α: 62.342 ± 0.011°
• β: 87.107 ± 0.013°
• γ: 82.933 ± 0.013°
• Cell volume: 1307.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1448
• Residual factor for significantly intense reflections: 0.1098
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.2544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No