Information card for entry 7240020

Structure parameters

• Formula: C16 H18 N4 Ni S2
• Calculated formula: C16 H18 N4 Ni S2
• Title of publication: New isomeric Ni(NCS)2 coordination compounds: crystal structures, magnetic properties as well as ex situ and in situ investigations on their synthesis and transition behaviour
• Authors of publication: Wellm, Carsten; Neumann, Tristan; Ceglarska, Magdalena; Gallo, Gianpiero; Rams, Michał; Dinnebier, Robert E.; Nather, Christian
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 10.103 ± 0.0006 Å
• b: 11.215 ± 0.0006 Å
• c: 18.545 ± 0.0009 Å
• α: 106.44 ± 0.004°
• β: 94.39 ± 0.004°
• γ: 111.05 ± 0.004°
• Cell volume: 1843.2 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No