Information card for entry 7208382

Structure parameters

• Formula: C3 H19 Ca N O13.5 P3
• Calculated formula: C3 H16 Ca N O13.5 P3
• Title of publication: Crystal engineering in confined spaces. A novel method to grow crystalline metal phosphonates in alginate gel systems
• Authors of publication: Stavgianoudaki, Nikoleta; Papathanasiou, Konstantinos E.; Colodrero, Rosario M. P.; Choquesillo-Lazarte, Duane; Garcia-Ruiz, Juan M.; Cabeza, Aurelio; Aranda, Miguel A. G.; Demadis, Konstantinos D.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 5385
• a: 11.236 ± 0.005 Å
• b: 8.459 ± 0.003 Å
• c: 15.532 ± 0.006 Å
• α: 90°
• β: 90.586 ± 0.001°
• γ: 90°
• Cell volume: 1476.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No