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Information card for entry 2012251
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Coordinates | 2012251.cif |
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Original IUCr paper | HTML |
Common name | [Cu(en)2(H2O)2][Ni(en)3]2(2,6nds)3.4H2O |
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Chemical name | Diaquabis(ethylenediamine)copper(II) bis[tris(ethylenediamine)nickel(II)] tris(naphthalene-2,6-disulfonate) tetrahydrate |
Formula | C46 H94 Cu N16 Ni2 O24 S6 |
Calculated formula | C46 H94 Cu N16 Ni2 O24 S6 |
SMILES | C1[NH2][Ni]23([NH2]C1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.C1C[NH2][Cu]2([NH2]1)([NH2]CC[NH2]2)([OH2])[OH2].c1c(S(=O)(=O)[O-])cc2c(cc(cc2)S(=O)(=O)[O-])c1.O=S(=O)([O-])c1ccc2c(c1)ccc(S(=O)(=O)[O-])c2.O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1.O.O.C1C[NH2][Ni]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.O.O |
Title of publication | Diaquabis(ethylenediamine)copper(II) bis[tris(ethylenediamine)nickel(II)] tris(naphthalene-2,6-disulfonate) tetrahydrate |
Authors of publication | Cai, Jiwen; Feng, Xiao-Long; Hu, Xiao-Peng |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2001 |
Journal volume | 57 |
Journal issue | 10 |
Pages of publication | 1168 - 1170 |
a | 11.8728 ± 0.0017 Å |
b | 12.5961 ± 0.0017 Å |
c | 13.903 ± 0.002 Å |
α | 91.553 ± 0.002° |
β | 105.95 ± 0.002° |
γ | 115.017 ± 0.002° |
Cell volume | 1786.9 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0437 |
Residual factor for significantly intense reflections | 0.0369 |
Weighted residual factors for all reflections included in the refinement | 0.1114 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2012251.html
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