Information card for entry 7017756

Structure parameters

• Formula: C26 H24 Cl2 Co N8 O10 S2
• Calculated formula: C26 H24 Cl2 Co N8 O10 S2
• SMILES: c1cccc2c3[n]([Co]4([n]12)([OH]C)([n]1ccccc1c1[n]4nc(c2ccccn2)s1)[OH]C)nc(s3)c1ccccn1.[O-]Cl(=O)(=O)=O.[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: 8.8258 ± 0.0007 Å
• b: 9.5333 ± 0.0009 Å
• c: 9.6104 ± 0.0008 Å
• α: 87.171 ± 0.006°
• β: 88.589 ± 0.006°
• γ: 74.33 ± 0.005°
• Cell volume: 777.55 ± 0.12 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: 0.1152
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No