Information card for entry 7010069

Structure parameters

• Formula: C6 H12 Ca Mn O12
• Calculated formula: C6 H12 Ca Mn O12
• SMILES: C1(CC(=O)O[Mn]2(O1)([OH2])(OC(=O)CC(=O)O2)[OH2])=O.[Ca+2].O.O
• Title of publication: Study of the [CaM(C3H2O4)2(H2O)4]·nH2O [M = Mn, Fe or Co (n = 0) and Ni (n = 2)] systems: synthesis, structure, spectroscopic and magnetic properties
• Authors of publication: de Muro, Izaskun Gil; Insausti, Maite; Lezama, Luis; Urtiaga, M. Karmele; Arriortua, M. Isabel; Rojo, Teófilo
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 3360
• a: 14.086 ± 0.002 Å
• b: 7.488 ± 0.001 Å
• c: 13.273 ± 0.003 Å
• α: 90°
• β: 118.68 ± 0.02°
• γ: 90°
• Cell volume: 1228.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for all reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.0633
• Goodness-of-fit parameter for all reflections: 1.019
• Goodness-of-fit parameter for significantly intense reflections: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No