Information card for entry 2020331

Structure parameters

• Chemical name: Aquatribromido[μ-<i>N</i>,<i>N</i>,<i>N</i>'-tris(pyridin-2-\ ylmethyl)ethylenediamine-<i>N</i>'-acetato]dicopper(II)‒tribromido[μ-\ <i>N</i>,<i>N</i>,<i>N</i>'-tris(pyridin-2-ylmethyl)ethylenediamine-\ <i>N</i>'-acetato]dicopper(II)‒water (1/1/6.5)
• Formula: C44 H63 Br6 Cu4 N10 O11.5
• Calculated formula: C44 H63 Br6 Cu4 N10 O11.5
• Title of publication: A coordinatively flexible hexadentate ligand gives structurally isomeric complexes <i>M</i>~2~(<i>L</i>)<i>X</i>~3~ (<i>M</i> = Cu, Zn; <i>X</i> = Br, Cl)
• Authors of publication: Wegeberg, Christina; McKee, Vickie; McKenzie, Christine J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 68 - 74
• a: 11.2516 ± 0.0009 Å
• b: 15.0606 ± 0.001 Å
• c: 18.3213 ± 0.0014 Å
• α: 112.087 ± 0.003°
• β: 94.38 ± 0.003°
• γ: 90.486 ± 0.003°
• Cell volume: 2866.1 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1097
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes