Information card for entry 7057185

Structure parameters

• Formula: C62.33 H84 B N6.34 Ni2 O S2
• Calculated formula: C62.33 H84 B N6.33 Ni2 O S2
• Title of publication: Selective coordination of cyanate and thiocyanate in the end-on mode: synthesis, structures and properties of [NiII2L(μ1,1-NCO)]+ and [NiII2L(μ1,1-NCS)]+ (L2− = macrocyclic N6S2 ligand)
• Authors of publication: Jeremies, Alexander; Gruschinski, Sina; Schmorl, Sara; Severin, Tobias; Kersting, Berthold
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 7630
• a: 13.419 ± 0.003 Å
• b: 15.603 ± 0.003 Å
• c: 16.433 ± 0.003 Å
• α: 76.17 ± 0.03°
• β: 67.57 ± 0.03°
• γ: 88.95 ± 0.03°
• Cell volume: 3078 ± 1.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.663
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No