Information card for entry 7013241

Structure parameters

• Common name: all-trans-(Ca(H2L-O)2(H2O)2Cl2)Cl2 (L = (H2NCH2)2P(O)OH )
• Chemical name: all-trans-(Ca(H2L-O)2(H2O)2Cl2)Cl2 (L = (H2NCH2)2P(O)OH )
• Formula: C4 H24 Ca Cl4 N4 O6 P2
• Calculated formula: C4 H24 Ca Cl4 N4 O6 P2
• SMILES: [Ca](Cl)([OH2])(Cl)([OH2])(OP(=O)(C[NH3+])C[NH3+])OP(=O)(C[NH3+])C[NH3+].[Cl-].[Cl-]
• Title of publication: Complexes of divalent transition metal ions with bis(aminomethyl)phosphinic acid in aqueous solution and in the solid state
• Authors of publication: Vojtěch Kubíček; Pavel Vojtíšek; Jakub Rudovský; Petr Hermann; Ivan Lukeš
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 3927 - 3938
• a: 8.419 ± 0.0002 Å
• b: 7.9 ± 0.0002 Å
• c: 13.627 ± 0.0003 Å
• α: 90°
• β: 102.423 ± 0.0014°
• γ: 90°
• Cell volume: 885.11 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• 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: 0.0211
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No