Information card for entry 7228512

Structure parameters

• Formula: C39 H42 Ca2 Cl0.8 Mn2 N9.2 O19.8
• Calculated formula: C39 H42 Ca2 Cl0.8036 Mn2 N9.1964 O19.8036
• Title of publication: Evolution of Manganese-Calcium Cluster Structures based on Nitrogen and Oxygen Donor Ligands
• Authors of publication: Benniston, A. C.; Melnic, Silvia; Waddell, Paul G.; Sova, Sergiu
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 10.5975 ± 0.0006 Å
• b: 11.4166 ± 0.0007 Å
• c: 11.7527 ± 0.0006 Å
• α: 61.595 ± 0.006°
• β: 79.18 ± 0.005°
• γ: 68.553 ± 0.005°
• Cell volume: 1163.97 ± 0.14 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No