Information card for entry 2226352

Structure parameters

• Chemical name: poly[acetonitriletetra-μ~2~-thiocyanato-barium(II)digold(I)]
• Formula: C6 H3 Au2 Ba N5 S4
• Calculated formula: C6 H3 Au2 Ba N5 S4
• SMILES: [Au](SC#N)SC#N.[Ba][N]#CC.[Au](SC#N)SC#N
• Title of publication: {Ba[Au(SCN)~2~]~2~}~<i>n~</i>: a three-dimensional net comprised of monomeric and trimeric gold(I) units
• Authors of publication: Back, A. Darren; Stroud, Tonia L.; Schroll, Cynthia A.; Coker, Nathan L.; Krause, Jeanette A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m765 - m766
• a: 11.5586 ± 0.0003 Å
• b: 7.4859 ± 0.0002 Å
• c: 18.5798 ± 0.0004 Å
• α: 90°
• β: 106.45 ± 0.001°
• γ: 90°
• Cell volume: 1541.84 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes