Information card for entry 2241447

Structure parameters

• Chemical name: Bis(sparfloxacin-κ^2^<i>O</i>,<i>O</i>')copper(II) benzene-1,4-dicarboxylate dihydrate
• Formula: C46 H52 Cu F4 N8 O12
• Calculated formula: C46 H52 Cu F4 N8 O12
• Title of publication: Crystal structures of [Mn(bdc)(Hspar)~2~(H~2~O)~0.25~]·2H~2~O containing MnO~6+1~ capped trigonal prisms and [Cu(Hspar)~2~](bdc)·2H~2~O containing CuO~4~ squares (Hspar = sparfloxacin and bdc = benzene-1,4-dicarboxylate)
• Authors of publication: An, Zhe; Gao, Jing; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 96 - 101
• a: 13.6039 ± 0.0002 Å
• b: 7.8019 ± 0.0001 Å
• c: 22.087 ± 0.0003 Å
• α: 90°
• β: 103.764 ± 0.001°
• γ: 90°
• Cell volume: 2276.91 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes