Information card for entry 1564821

Structure parameters

• Formula: C6 H58 Ca N2 Na8 O44 P6
• Calculated formula: C6 H58 Ca N2 Na8 O44.002 P6
• Title of publication: Synthesis and Structure of Decaaqua-Hexasodium-Calcium Bis-nitrilotris(methylenephosphonate) Bis(hexaaquasodium) Tetrahydrate [CaNa6{NH(CH2PO3)3}2(H2O)10][Na(H2O)6]2 4H2O
• Authors of publication: Somov, N.V.; Chausov, F.F.; Zakirova, R.M.
• Journal of publication: Crystallography Reports
• Year of publication: 2017
• Journal volume: 62
• Journal issue: 3
• Pages of publication: 397 - 404
• a: 12.0051 ± 0.0002 Å
• b: 10.4423 ± 0.0001 Å
• c: 19.9229 ± 0.0002 Å
• α: 90°
• β: 95.254 ± 0.001°
• γ: 90°
• Cell volume: 2487.06 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No