Information card for entry 7116020

Structure parameters

• Formula: C66 H105 Cu4 K N12 O50 P6
• Calculated formula: C66 H50 Cu4 K N12 O50 P6
• Title of publication: The copper(II)-phytate-terpyridine ternary system: the first crystal structures showing the interaction of phytate with bivalent metal and ammonium cations
• Authors of publication: Nicolas Veiga; Julia Torres; Carla Bazzicalupi; Antonio Bianchi; Carlos Kremer
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14971
• a: 13.1214 ± 0.0006 Å
• b: 14.4167 ± 0.0005 Å
• c: 24.5355 ± 0.0009 Å
• α: 95.333 ± 0.003°
• β: 91.597 ± 0.004°
• γ: 96.973 ± 0.004°
• Cell volume: 4583.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No