Information card for entry 7035361

Structure parameters

• Formula: C62.5 H63 B Cl Ni P3 S
• Calculated formula: C62.5 H63 B Cl Ni P3 S
• Title of publication: Mechanism of proton transfer to coordinated thiolates: encapsulation of acid stabilizes precursor intermediate.
• Authors of publication: Alwaaly, Ahmed; Clegg, William; Harrington, Ross W.; Petrou, Athinoula L.; Henderson, Richard A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 11977 - 11983
• a: 12.5663 ± 0.0006 Å
• b: 13.8894 ± 0.0006 Å
• c: 17.6784 ± 0.0008 Å
• α: 72.371 ± 0.004°
• β: 75.534 ± 0.004°
• γ: 67.285 ± 0.004°
• Cell volume: 2681.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No