Information card for entry 7212188

Structure parameters

• Formula: C6 H18 Ba2 N2 O12 P4
• Calculated formula: C6 H18 Ba2 N2 O12 P4
• Title of publication: Novel double-chained or double-layered metal diphosphonates: synergic coordination effect of two closely linked phosphonate moieties promoted by large metal ionic radius
• Authors of publication: Du, Zi-Yi; Sun, Yu-Hui; Zhang, Xiu-Zhi; Luo, Shu-Fen; Xie, Yong-Rong; Wan, Dong-Bei
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1774
• a: 8.9531 ± 0.0003 Å
• b: 9.17 ± 0.0003 Å
• c: 10.6859 ± 0.0003 Å
• α: 102.694 ± 0.001°
• β: 91.852 ± 0.001°
• γ: 90.551 ± 0.001°
• Cell volume: 855.3 ± 0.05 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: 0.0266
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No