Information card for entry 7031728

Structure parameters

• Formula: C33 H28 Ca2 Cl12 Mn N4 O14
• Calculated formula: C33 H28 Ca2 Cl12 Mn N4 O14
• Title of publication: Preparation and properties of a calcium(ii)-based molecular chain decorated with manganese(ii) butterfly-like complexes.
• Authors of publication: Benniston, A. C.; Melnic, S.; Turta, C.; Arauzo, A. B.; Bartolomé, J; Bartolomé, E; Harrington, R. W.; Probert, M. R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 35
• Pages of publication: 13349 - 13357
• a: 16.6682 ± 0.0003 Å
• b: 16.9652 ± 0.0004 Å
• c: 17.2318 ± 0.0004 Å
• α: 90°
• β: 92.128 ± 0.002°
• γ: 90°
• Cell volume: 4869.44 ± 0.18 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0659
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No