Information card for entry 2244030

Structure parameters

• Chemical name: Bis(ethanol-κ<i>O</i>)bis(hexamethylenetetramine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)–diaqua-κ<i>^2^O</i>-bis(hexamethylenetetramine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)–ethanol–hexamethylenetetramine (1.2/0.8/1.6/4)
• Formula: C60 H123.2 Co2 N36 O5.6 S4
• Calculated formula: C60 H123.2 Co2 N36 O5.6 S4
• Title of publication: Crystal structures of two Co(NCS)~2~ urotropine coordination compounds with different Co coordinations
• Authors of publication: Krebs, Christoph; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 12.1536 ± 0.0002 Å
• b: 12.9256 ± 0.0003 Å
• c: 12.9374 ± 0.0003 Å
• α: 76.629 ± 0.002°
• β: 80.395 ± 0.002°
• γ: 80.578 ± 0.002°
• Cell volume: 1932.9 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.042
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes