Information card for entry 7017757

Structure parameters

• Formula: C26 H24 Cl2 N8 Ni O10 S2
• Calculated formula: C26 H24 Cl2 N8 Ni O10 S2
• SMILES: [O-]Cl(=O)(=O)=O.C[OH][Ni]12([n]3c(c4cccc[n]14)sc(c1ccccn1)n3)([n]1ccccc1c1[n]2nc(c2ccccn2)s1)[OH]C.[O-]Cl(=O)(=O)=O
• Title of publication: Synthesis and mononuclear complexes of the bis-bidentate ligand 2,5-di(2-pyridyl)-1,3,4-thiadiazole (dptd): spin crossover in [Fe(II)(dptd)2(NCSe)2] and [Fe(II)(dptd)2(NCBH3)2]·H2O.
• Authors of publication: Klingele, Julia; Kaase, Dominic; Klingele, Marco H.; Lach, Jochen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 4
• Pages of publication: 1397 - 1406
• a: 8.785 ± 0.0002 Å
• b: 9.4845 ± 0.0002 Å
• c: 9.6781 ± 0.0002 Å
• α: 87.247 ± 0.001°
• β: 88.336 ± 0.001°
• γ: 73.698 ± 0.001°
• Cell volume: 772.98 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No