Information card for entry 2017703

Structure parameters

• Chemical name: poly[[diaquabis[μ~2~-3,3'-bis(1,2,4-triazol-4-yl)-1,1'-biadamantane- κ^2^<i>N</i>^1^:<i>N</i>^1^']cadmium(II)] dithiocyanate dihydrate],
• Formula: C50 H72 Cd N14 O4 S2
• Calculated formula: C50 H72 Cd N14 O4 S2
• Title of publication: Cadmium(II) thio- and selenocyanate complexes of 3,3'-bis(1,2,4-triazol-4-yl)-1,1'-biadamantane, a ligand designed with an `extended nanodiamond' aliphatic platform
• Authors of publication: Senchyk, Ganna A.; Lysenko, Andrey B.; Rusanov, Eduard B.; Chernega, Alexander N.; Domasevitch, Konstantin V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m180 - m183
• a: 6.8689 ± 0.0004 Å
• b: 20.3896 ± 0.0012 Å
• c: 18.333 ± 0.0011 Å
• α: 90°
• β: 99.242 ± 0.002°
• γ: 90°
• Cell volume: 2534.3 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes