Information card for entry 7009415

Structure parameters

• Formula: C21 H18 Mn N5 O S2
• Calculated formula: C21 H17 Mn N5 O S2
• Title of publication: Solvent control in the synthesis of [Mn(NCS)2(bpe)2(H2O)2] and [Mn(NCS)2(bpe)1.5(CH3OH)]n (bpe = 1,2-bis(4-pyridyl)ethene): structural analysis and magnetic properties
• Authors of publication: Barandika, M. Gotzone; Hernández-Pino, Margarita L.; Urtiaga, M. Karmele; Cortés, Roberto; Lezama, Luis; Arriortua, M. Isabel; Rojo, Teófilo
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1469
• a: 8.807 ± 0.002 Å
• b: 11.13 ± 0.002 Å
• c: 12.972 ± 0.001 Å
• α: 114.5 ± 0.01°
• β: 92.07 ± 0.01°
• γ: 93.87 ± 0.01°
• Cell volume: 1151.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections: 0.2361
• Weighted residual factors for significantly intense reflections: 0.1594
• Goodness-of-fit parameter for all reflections: 0.663
• Goodness-of-fit parameter for significantly intense reflections: 0.548
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No