Information card for entry 7240018

Structure parameters

• Formula: C17 H20 Cl2 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: 16.8134 ± 0.0006 Å
• b: 14.9609 ± 0.0003 Å
• c: 9.801 Å
• α: 90°
• β: 114.894 ± 0.002°
• γ: 90°
• Cell volume: 2236.32 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0658
• 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: Yes
• Has Fobs: No