Information card for entry 7108742

Structure parameters

• Common name: Copper(ii) difluoride dihydrate 3-chloropyridine
• Formula: C5 H8 Cl Cu F2 N O2
• Calculated formula: C5 H8 Cl Cu F2 N O2
• SMILES: c1[n](cccc1Cl)[Cu](F)(F)([OH2])[OH2]
• Title of publication: Antiferromagnetic ordering through a hydrogen-bonded network in the molecular solid CuF2(H2O)2(3-chloropyridine)
• Authors of publication: Saul H. Lapidus; Jamie L. Manson; Hyunsoo Park; Alexander J. Clement; Saman Ghannadzadeh; Paul Goddard; Tom Lancaster; Johannes S. Moller; Stephen J. Blundell; Mark T. F. Telling; Jinhee Kang; Myung-Hwan Whangbo; John A. Schlueter
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 499
• a: 16.4782 ± 0.0003 Å
• b: 6.8106 ± 0.0001 Å
• c: 7.6385 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 857.24 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No