Information card for entry 2243299

Structure parameters

• Chemical name: Aqua-1κ<i>O</i>-bis(μ~2~-2-iminomethyl-6-methoxyphenolato-1κ^2^<i>O</i>^1^,<i>O</i>^6^:2κ^2^<i>O</i>^1^,<i>N</i>)bis(thiocyanato-1κ<i>N</i>)calcium(II)copper(II)
• Formula: C18 H18 Ca Cu N4 O5 S2
• Calculated formula: C18 H18 Ca Cu N4 O5 S2
• Title of publication: A binuclear Cu^II^/Ca^II^ thiocyanate complex with a Schiff base ligand derived from <i>o</i>-vanillin and ammonia
• Authors of publication: Plyuta, Nataliya; Vassilyeva, Olga Yu.; Kokozay, Vladimir N.; Omelchenko, Iryna; Petrusenko, Svitlana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 423 - 426
• a: 8.5623 ± 0.0003 Å
• b: 10.5377 ± 0.0003 Å
• c: 24.4439 ± 0.0007 Å
• α: 90°
• β: 90.768 ± 0.003°
• γ: 90°
• Cell volume: 2205.3 ± 0.12 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes