Information card for entry 2006726

Structure parameters

• Formula: C22 H48 Ca Cu2 N14 O4 S6
• Calculated formula: C22 H48 Ca Cu2 N14 O4 S6
• Title of publication: Bis[(1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>)(thiocyanato-<i>S</i>)copper(II)] Diaquatetrakis(isothiocyanato-<i>N</i>)calcate(2‒) Dihydrate
• Authors of publication: Lu, Tian-Huey; Lin, Jyh-Liong; Lan, Wei-Jen; Chung, Chung-Sun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1598 - 1600
• a: 8.05 ± 0.001 Å
• b: 12.49 ± 0.002 Å
• c: 20.193 ± 0.004 Å
• α: 90°
• β: 95.97 ± 0.01°
• γ: 90°
• Cell volume: 2019.3 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.028
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No