Information card for entry 2012667

Structure parameters

• Chemical name: trans-Bis(cyano-κC)(1,4,8,11-tetraazacyclotetradecane-κ^4^N)manganese(III) perchlorate
• Formula: C12 H24 Cl Mn N6 O4
• Calculated formula: C12 H24 Cl Mn N6 O4
• SMILES: [Mn]123(C#N)(C#N)[NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4.Cl(=O)(=O)(=O)[O-]
• Title of publication: <i>trans</i>-Bis(cyano-κ<i>C</i>)(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)manganese(III) perchlorate, a low-spin manganese(III) complex
• Authors of publication: Mossin, Susanne; Sørensen, Henning Osholm; Weihe, Høgni
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: m204 - m206
• a: 6.7599 ± 0.0003 Å
• b: 13.3609 ± 0.0008 Å
• c: 19.024 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1718.22 ± 0.14 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes