Information card for entry 7240017

Structure parameters

• Formula: C16 H22 N4 Ni O2 S2
• Calculated formula: C16 H22 N4 Ni O2 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: 9.1142 ± 0.0005 Å
• b: 14.0364 ± 0.0006 Å
• c: 7.8828 ± 0.0004 Å
• α: 90°
• β: 100.883 ± 0.004°
• γ: 90°
• Cell volume: 990.31 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No