Information card for entry 7219875

Structure parameters

• Formula: C12 H20 Ca2 Cu N6 O22
• Calculated formula: C12 H20 Ca2 Cu N6 O22
• SMILES: C1(=O)c2c(C(=O)[O-])ncc[n]2[Cu]2(O1)([OH2])([n]1c(C(=O)O2)c(C(=O)[O-])ncc1)[OH2].N(=O)(=O)[O-].[Ca+2].O.O.O.N(=O)(=O)[O-].[Ca+2].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: 7.7073 ± 0.0007 Å
• b: 8.5422 ± 0.0008 Å
• c: 10.0834 ± 0.0009 Å
• α: 94.55 ± 0.001°
• β: 105.335 ± 0.001°
• γ: 95.427 ± 0.001°
• Cell volume: 633.58 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No