Information card for entry 7219877

Structure parameters

• Formula: C12 H24 Ca2 N6 Ni O24
• Calculated formula: C12 H24 Ca2 N6 Ni O24
• SMILES: N(=O)(=O)[O-].[Ca+2].O.O.[Ni]12([n]3ccnc(c3C(=O)O1)C(=O)[O-])([n]1ccnc(c1C(=O)O2)C(=O)[O-])([OH2])[OH2].O.O.N(=O)(=O)[O-].[Ca+2].O.O.O.O
• Title of publication: Mixed-metal‒organic frameworks (M′MOFs) from 1D to 3D based on the “organic” connectivity and the inorganic connectivity: syntheses, structures and magnetic properties
• Authors of publication: Zhang, Sheng; Liu, Xiangyu; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 3312
• a: 6.6503 ± 0.0009 Å
• b: 7.9533 ± 0.0011 Å
• c: 13.656 ± 0.002 Å
• α: 78.411 ± 0.002°
• β: 84.66 ± 0.002°
• γ: 77.08 ± 0.002°
• Cell volume: 688.78 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No