Information card for entry 2235324

Structure parameters

• Chemical name: Bis(μ~2~-dihydrogen 4-azaniumyl-1-hydroxybutane-1,1-diphosphonato)bis[aqua(dihydrogen 4-azaniumyl-1-hydroxybutane-1,1-diphosphonato)nickel(II)] dihydrate
• Formula: C16 H56 N4 Ni2 O32 P8
• Calculated formula: C16 H56 N4 Ni2 O32 P8
• SMILES: C1(P(=O)(O[Ni]23(OP1(=O)O)([O]=P1(C(CCC[NH3+])(P(=O)(O[Ni]4(O1)(OP(=O)(C(CCC[NH3+])(P(=O)(O4)O)O)O)([O]=P(C(CCC[NH3+])(P(=O)(O2)O)O)(O)O3)[OH2])O)O)O)[OH2])O)(O)CCC[NH3+].O.O
• Title of publication: Nickel alendronate
• Authors of publication: Sikorska, Małgorzata; Gazda, Maria; Chojnacki, Jaroslaw
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m820 - m821
• a: 12.5042 ± 0.0003 Å
• b: 13.5214 ± 0.0002 Å
• c: 12.4538 ± 0.0003 Å
• α: 90°
• β: 109.667 ± 0.004°
• γ: 90°
• Cell volume: 1982.79 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes