Information card for entry 2014088

Structure parameters

• Chemical name: heptaaqua-1κ^3^O,2κ^2^O,3κ^2^O-(μ~3~-2,6-bis{[bis(carboxylatomethyl)amino]methyl}-4-chlorophenolato-1κO;2κ^4^O,O',N,O^1^;3κ^4^O^1^N',O'',O''')dinickel(II)sodium(I) pentahydrate
• Formula: C16 H38 Cl N2 Na Ni2 O21
• Calculated formula: C16 H38 Cl N2 Na Ni2 O21
• SMILES: [Na+].[Ni]123([OH2])([OH2])[N](Cc4cc(cc5c4[O]3[Ni]36([OH2])([OH2])[N](C5)(CC(=O)O3)CC(=O)O6)Cl)(CC(=O)O1)CC(=O)O2.O.O.O.O.O.O.O.O
• Title of publication: A novel Na‒O‒Ni‒O‒Ni bridging complex of Cl-HXTA, where Cl-HXTA is 2,6-bis{[bis(carboxylatomethyl)amino]methyl}-4-chlorophenolate
• Authors of publication: Meng, Bian-Hong; Fei, Gao; Zhu, Miao-Li
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: m308 - m310
• a: 10.292 ± 0.003 Å
• b: 11.564 ± 0.003 Å
• c: 13.944 ± 0.004 Å
• α: 95.843 ± 0.003°
• β: 109.438 ± 0.003°
• γ: 103.123 ± 0.003°
• Cell volume: 1495.4 ± 0.7 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 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: 0.0682
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes