Information card for entry 4114604

Structure parameters

• Chemical name: [Ca8(O3POC6H3(NHCOPh)2)8(H2O)12(dmf)8]-8(DMF)-11(H2O)
• Formula: C208 H278 Ca8 N32 O87 P8
• Calculated formula: C201.412 H224.628 Ca8 N29.804 O84.804 P8
• Title of publication: Synthesis of Zigzag-Chain and Cyclic-Octanuclear Calcium Complexes and Hexanuclear Bulky Aryl-Phosphate Sodium Complexes with Ortho-Amide Groups: Structural Transformation Involving a Network of Inter- and Intramolecular Hydrogen Bonds
• Authors of publication: Akira Onoda; Yusuke Yamada; Taka-aki Okamura; Mototsugu Doi; Hitoshi Yamamoto; Norikazu Ueyama
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 1052 - 1059
• a: 29.8134 ± 0.0005 Å
• b: 29.8134 ± 0.0005 Å
• c: 16.9925 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15103.6 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.2491
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.286
• Weighted residual factors for all reflections included in the refinement: 0.3395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No