Information card for entry 2226292

Structure parameters

• Chemical name: Di-μ~2~-cyanido-dicyanidobis{2,2'-[ethane-1,2- diylbis(nitrilomethylidyne)]diphenolato}(1,4,8,11- tetraazacyclotetradecane)dichromium(III)nickel(II) methanol disolvate
• Formula: C48 H60 Cr2 N12 Ni O6
• Calculated formula: C48 H60 Cr2 N12 Ni O6
• SMILES: c12ccccc1C=[N]1CC[N]3=Cc4c(O[Cr]13(C#N)(C#[N][Ni]135([N]#C[Cr]678(C#N)[N](=Cc9c(cccc9)O7)CC[N]6=Cc6c(O8)cccc6)[NH]6CCC[NH]5CC[NH]1CCC[NH]3CC6)O2)cccc4.OC.OC
• Title of publication: Di-μ~2~-cyanido-dicyanidobis{2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(1,4,8,11-tetraazacyclotetradecane)dichromium(III)nickel(II) methanol disolvate
• Authors of publication: Wang, Shi; He, Wenrui; Ding, Xuehua; Huang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m661 - m662
• a: 9.5711 ± 0.0019 Å
• b: 18.936 ± 0.004 Å
• c: 13.593 ± 0.003 Å
• α: 90°
• β: 103.93 ± 0.03°
• γ: 90°
• Cell volume: 2391.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes