Information card for entry 2013236

Structure parameters

• Chemical name: Dipotassium Bis[(μ-isothiocyanato-N,S) (N-salicylidene-DL-valinato-O,N,O')cuprate(II)]
• Formula: C13 H13 Cu K N2 O3 S
• Calculated formula: C13 H13 Cu K N2 O3 S
• SMILES: [K+].N([Cu]12[N](=Cc3c(O2)cccc3)C(C(=O)O1)C(C)C)=C=S
• Title of publication: Dipotassium di-μ-isothiocyanato-κ^4^<i>N</i>:<i>S</i>-bis[(<i>N</i>-salicylidene-<small>DL</small>-valinato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')cuprate(II)]
• Authors of publication: Vančo, Ján; Švajlenová, Oľga; Marek, Jaromír
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: m190 - m192
• a: 8.4753 ± 0.0008 Å
• b: 9.5364 ± 0.0008 Å
• c: 10.121 ± 0.0011 Å
• α: 76.128 ± 0.008°
• β: 72.381 ± 0.009°
• γ: 69.917 ± 0.008°
• Cell volume: 723.76 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes