Information card for entry 7240019

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: 9.3096 ± 0.0019 Å
• b: 10.516 ± 0.002 Å
• c: 11.057 ± 0.002 Å
• α: 68.06 ± 0.03°
• β: 66.94 ± 0.03°
• γ: 69.49 ± 0.03°
• Cell volume: 897.1 ± 0.4 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: 0.032
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No