Information card for entry 2204174

Structure parameters

• Chemical name: 1,10-phenanthrolinium aquabis(1,10-phenanthroline)sodium(I) pentacyanonitrosoiron(II) monohydrate
• Formula: C41 H29 Fe N12 Na O3
• Calculated formula: C41 H29 Fe N12 Na O3
• SMILES: [Fe](C#N)(C#N)(C#N)(C#N)(C#N)N=O.[Na]23([OH2])([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.n1cccc2ccc3ccc[nH+]c3c12.O
• Title of publication: A novel heterometallic Fe^II^‒Na^+^ phase: 1,10-phenanthrolinium aquabis(1,10-phenanthroline)sodium(I) pentacyanonitrosoiron(II) monohydrate
• Authors of publication: Zhang, Baofeng; Xie, Chengzhi; Wang, Xiaoqing; Shen, Guangqiu; Shen, Dezhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: m1293 - m1295
• a: 10.429 ± 0.003 Å
• b: 22.125 ± 0.006 Å
• c: 19.435 ± 0.006 Å
• α: 90°
• β: 121.922 ± 0.005°
• γ: 90°
• Cell volume: 3806.3 ± 1.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1888
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes