Information card for entry 7227150

Structure parameters

• Formula: C4 H4 Mn O6
• Calculated formula: C4 H4 Mn O6
• Title of publication: Magnetic coupling in a hybrid Mn(ii) acetylene dicarboxylate.
• Authors of publication: Hendon, Christopher H.; Pradaux-Caggiano, Fabienne; Hatcher, Lauren E.; Gee, William J.; Wilson, Chick C.; Butler, Keith T.; Carbery, David R.; Walsh, Aron; Melot, Brent C.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 48
• Pages of publication: 33329 - 33334
• a: 13.4976 ± 0.0008 Å
• b: 7.1793 ± 0.0004 Å
• c: 7.8799 ± 0.0005 Å
• α: 90°
• β: 123.405 ± 0.002°
• γ: 90°
• Cell volume: 637.44 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0182
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No