Information card for entry 7025103

Structure parameters

• Formula: C22 H16 Cl2 Cu N8 O8
• Calculated formula: C22 H16 Cl2 Cu N8 O8
• SMILES: c1cccc2c3[n](nc4n3cccc4)[Cu]3([n]12)(OCl(=O)(=O)=O)([n]1ccccc1c1[n]3nc2ccccn12)OCl(=O)(=O)=O
• Title of publication: Triazolopyridines as ligands: structural diversity in iron(II), cobalt(II), nickel(II) and copper(II) complexes of 3-(2-pyridyl)-[1,2,4]triazolo[4,3-a]- pyridine (L¹⁰) and spin crossover in [Fe(II)(L¹⁰)₂(NCS)₂].
• Authors of publication: Klingele, Julia; Kaase, Dominic; Hilgert, Jakob; Steinfeld, Gunther; Klingele, Marco H.; Lach, Jochen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 19
• Pages of publication: 4495 - 4507
• a: 7.3805 ± 0.0015 Å
• b: 9.0684 ± 0.0018 Å
• c: 9.782 ± 0.002 Å
• α: 92.54 ± 0.03°
• β: 108.65 ± 0.03°
• γ: 103.41 ± 0.03°
• Cell volume: 598.4 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No