Information card for entry 2234032

Structure parameters

• Chemical name: Tris(tetrabutylammonium) hexakis(<i>tert</i>-butanethiolato-κ<i>S</i>)hepta-μ~3~- chlorido-μ~3~-sulfido-hexamolybdate dihydrate
• Formula: C72 H166 Cl7 Mo6 N3 O2 S7
• Calculated formula: C72 H162 Cl7 Mo6 N3 O2 S7
• Title of publication: Tris(tetrabutylammonium) hexakis(<i>tert</i>-butanethiolato-κ<i>S</i>)hepta-μ~3~-chlorido-μ~3~-sulfido-hexamolybdate dihydrate
• Authors of publication: Petrov, Pavel A.; Naumov, Dmitry Yu.; Konchenko, Sergey N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: m333 - m334
• a: 18.7481 ± 0.0005 Å
• b: 18.7481 ± 0.0005 Å
• c: 52.4233 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15957.7 ± 0.7 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes