Information card for entry 4318421

Structure parameters

• Formula: C6 H14 Cl0 N4 Ni O12
• Calculated formula: C6 N4 Ni O12
• SMILES: [OH2][Ni]12([O]=C(NC(=O)N)C(=O)O1)([O]=C(NC(=O)N)C(=O)O2)[OH2].O.O
• Title of publication: Flexible Square Supramolecular Rings with Hydrogen-Bonded Bushing in Solid-State Oxalurate Complexes: Versatility of the Oxalurate Ligand in Covalent and Noncovalent Binding
• Authors of publication: Larry R. Falvello; Raquel Garde; Milagros Tomás
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4599 - 4604
• a: 5.2699 ± 0.0006 Å
• b: 7.013 ± 0.0011 Å
• c: 10.2911 ± 0.0013 Å
• α: 70.886 ± 0.009°
• β: 79.954 ± 0.01°
• γ: 71.499 ± 0.009°
• Cell volume: 339.74 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1839
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.2169
• 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: No
• Has Fobs: No