Information card for entry 2215615

Structure parameters

• Chemical name: Tetraaquabis(thiocyanato-κN)cobalt(II) hexamethylenetetramine (1/2) cocrystal
• Formula: C14 H32 Co N10 O4 S2
• Calculated formula: C14 H32 Co N10 O4 S2
• SMILES: C(=N[Co]([OH2])(N=C=S)([OH2])([OH2])[OH2])=S.C1N2CN3CN(CN1C3)C2.C1N2CN3CN(CN1C3)C2
• Title of publication: Tetraaquabis(thiocyanato-<i>{κ</i>N})cobalt(II) hexamethylenetetramine (1/2) cocrystal
• Authors of publication: Li, Xiu-Ling; Niu, De-Zhong; Lu, Zai-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m2478 - m2478
• a: 9.4846 ± 0.0004 Å
• b: 9.4846 Å
• c: 13.7339 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1235.47 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 136
• Hermann-Mauguin space group symbol: P 42/m n m
• Hall space group symbol: -P 4n 2n
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes