Information card for entry 7027514

Structure parameters

• Chemical name: manganese bis(dicyanamide) dihydrate water solvate
• Formula: C4 H6 Mn N6 O3
• Calculated formula: C4 H6 Mn N6 O3
• Title of publication: Syntheses, structures and magnetism of α-Mn(dca)2, [Mn(dca)2(H2O)2]·H2O, [Mn(dca)2(C2H5OH)2]·(CH3)2CO, [Fe(dca)2(CH3OH)2] and [Mn(dca)2(L)2], where L = pyridine, CH3OH or DMF and dca− = dicyanamide, N(CN)2− †
• Authors of publication: Batten, Stuart R.; Jensen, Paul; Kepert, Cameron J.; Kurmoo, Mohamedally; Moubaraki, Boujemaa; Murray, Keith S.; Price, David J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 2987
• a: 7.3165 ± 0.0002 Å
• b: 11.6229 ± 0.0005 Å
• c: 11.359 ± 0.0005 Å
• α: 90°
• β: 103.241 ± 0.005°
• γ: 90°
• Cell volume: 940.28 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for all reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.0926
• Goodness-of-fit parameter for all reflections: 1.175
• Goodness-of-fit parameter for significantly intense reflections: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No