Information card for entry 4329449

Structure parameters

• Formula: C69 H127 Cu7 N6 O25 S12
• Calculated formula: C69 H122.5 Cu7 N6 O25 S12
• Title of publication: Hydrido Copper Clusters Supported by Dithiocarbamates: Oxidative Hydride Removal and Neutron Diffraction Analysis of [Cu7(H){S2C(aza-15-crown-5)}6]
• Authors of publication: Ping-Kuei Liao; Ching-Shiang Fang; Alison J. Edwards; Samia Kahlal; Jean-Yves Saillard; C. W. Liu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6577 - 6591
• a: 13.8261 ± 0.0011 Å
• b: 15.6281 ± 0.0013 Å
• c: 22.2911 ± 0.0018 Å
• α: 92.501 ± 0.005°
• β: 102.428 ± 0.004°
• γ: 97.251 ± 0.004°
• Cell volume: 4653.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.152
• Residual factor for significantly intense reflections: 0.152
• Weighted residual factors for all reflections: 0.1369
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: polychromaticneutronbeam-reactorsource
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No