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Information card for entry 4111431
Preview
Coordinates | 4111431.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H78 Cl6 N4 Ni5 P2 S4 |
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Calculated formula | C58 H78 Cl6 N4 Ni5 P2 S4 |
SMILES | C1C[N]2(CCC[N]3(CC[S]4[Ni]523[S]1[Ni]1245[S]3CC[N]4(CCC[N]5(CC[S]1[Ni]2345)CC)CC)CC)CC.[P](c1ccccc1)(c1ccccc1)([Ni](Cl)(Cl)Cl)c1ccccc1.[P](c1ccccc1)(c1ccccc1)(c1ccccc1)[Ni](Cl)(Cl)Cl |
Title of publication | On [Fe4S4]2±(μ2-SR)-MII Bridge Formation in the Synthesis of an A-Cluster Analogue of Carbon Monoxide Dehydrogenase/Acetylcoenzyme A Synthase |
Authors of publication | P. Venkateswara Rao; Sumit Bhaduri; Jianfeng Jiang; Daewon Hong; R. H. Holm |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2005 |
Journal volume | 127 |
Pages of publication | 1933 - 1945 |
a | 9.5118 ± 0.0005 Å |
b | 15.7143 ± 0.0008 Å |
c | 21.7253 ± 0.0011 Å |
α | 90° |
β | 93.42 ± 0.001° |
γ | 90° |
Cell volume | 3241.5 ± 0.3 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0591 |
Residual factor for significantly intense reflections | 0.0517 |
Weighted residual factors for significantly intense reflections | 0.0898 |
Weighted residual factors for all reflections included in the refinement | 0.0918 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.349 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4111431.html
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Users of the data should acknowledge the original authors of the
structural data.