Information card for entry 2312622

Structure parameters

• Chemical name: Poly[dodecaaquabis(μ-pyridine-4-carbohydrazide-κ^2^<i>N</i>:<i>O</i>)bis(μ~2~-4-sulfobenzoato-κ^2^<i>O</i>:<i>O</i>')bis(μ~3~-4-sulfobenzoato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'')trineodymium(III)] <i>catena</i>-poly[aquabis(μ-pyridine-4-carbohydrazide-κ^2^<i>N</i>:<i>O</i>)bis(μ~2~-4-sulfobenzoato-κ^2^<i>O</i>:<i>O</i>')neodymium(III)] 4.33-hydrate
• Formula: C66 H86.67 N12 Nd4 O51.33 S6
• Calculated formula: C66 H85.6666 N12 Nd4 O51.3333 S6
• Title of publication: Experimental and theoretical structural investigation of an ionic Nd coordination polymer.
• Authors of publication: Calisto, Victoria F. M.; De Abreu, Heitor A.; Diniz, Renata
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• a: 44.4766 ± 0.0003 Å
• b: 21.3079 ± 0.0001 Å
• c: 10.3339 ± 0.0001 Å
• α: 90°
• β: 109.625 ± 0.001°
• γ: 90°
• Cell volume: 9224.57 ± 0.13 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes