Information card for entry 7210318

Structure parameters

• Formula: C12 H13 N4 O5 Zn0.5
• Calculated formula: C12 H13 N4 O5 Zn0.5
• Title of publication: Insight into the connecting roles of interaction synthons and water clusters within different transition metal coordination compounds of pyridine-2,5-dicarboxylic acid: experimental and theoretical studies
• Authors of publication: Eshtiagh-Hosseini, Hossein; Mirzaei, Masoud; Biabani, Marzieh; Lippolis, Vito; Chahkandi, Mohammad; Bazzicalupi, Carla
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 6752
• a: 7.0258 ± 0.0004 Å
• b: 8.7456 ± 0.0007 Å
• c: 11.5823 ± 0.0008 Å
• α: 97.224 ± 0.006°
• β: 105.576 ± 0.006°
• γ: 106.448 ± 0.006°
• Cell volume: 641.61 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 1.54183 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No