Information card for entry 7219874

Structure parameters

• Formula: C12 H10 Ba2 Cl Cu N4 O11
• Calculated formula: C12 H10 Ba2 Cl Cu N4 O11
• SMILES: c1cnc(c2C(O[Cu]3([n]12)[n]1ccnc(c1C(=O)O3)C(=O)[O-])=O)C(=O)[O-].O.O.[Cl-].O.[Ba+2].[Ba+2]
• 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: 18.685 ± 0.008 Å
• b: 11.722 ± 0.005 Å
• c: 9.244 ± 0.004 Å
• α: 90°
• β: 91.771 ± 0.006°
• γ: 90°
• Cell volume: 2023.7 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0701
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.2401
• Weighted residual factors for all reflections included in the refinement: 0.2451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No