Information card for entry 7210469

Structure parameters

• Formula: C30 H42 Ca5 N12 O32
• Calculated formula: C30 H42 Ca5 N12 O32
• SMILES: c1(nc(nc(n1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O.[Ca+2].[Ca+2].[Ca+2].O.O.O.O.c1(nc(nc(n1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O.[Ca+2].[Ca+2].O.O.O.O
• Title of publication: Syntheses, structural aspects, luminescence and magnetism of four coordination polymers based on a new flexible polycarboxylate
• Authors of publication: Zhu, Qilong; Sheng, Tianlu; Fu, Ruibiao; Hu, Shengmin; Shen, Chaojun; Ma, Xiao; Wu, Xintao
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 2096
• a: 11.3 ± 0.006 Å
• b: 19.44 ± 0.011 Å
• c: 21.466 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4715 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2105
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No