Information card for entry 7031146

Structure parameters

• Common name: ((Fe((SCH2CH2)3N)(NO)(mu- S))(Ni(Me)(P(C6H5)2CH2CH2P(C6H5)2))).ca.0.2(MeCN)
• Chemical name: [{Fe({SCH2CH2}3N)(NO)(mu-S)}{Ni(Me)(P{C6H5}2CH2CH2P{C6H5}2)}].ca.0.2(MeCN)
• Formula: C33.4 H39.6 Fe N2.2 Ni O P2 S3
• Calculated formula: C33.6 H39 Fe N2 Ni O P2 S3
• Title of publication: Targeting synthetic analogues of the metallo-sulfur active sites of nickel enzymes capable of important catalysisBased on the presentation given at Dalton Discussion No. 6, 9?11th September 2003, University of York, UK.
• Authors of publication: Smith, Matt C.; Barclay, J. Elaine; Davies, Sian C.; Hughes, David L.; Evans, David J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 21
• Pages of publication: 4147
• a: 11.41 ± 0.003 Å
• b: 19.361 ± 0.006 Å
• c: 15.633 ± 0.005 Å
• α: 90°
• β: 98.64 ± 0.02°
• γ: 90°
• Cell volume: 3414.3 ± 1.8 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 8
• 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: 0.1477
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No