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Information card for entry 2011953
Preview
Coordinates | 2011953.cif |
---|---|
Structure factors | 2011953.hkl |
Original IUCr paper | HTML |
Common name | [Ni(rac-Me6[14]aneN4)(nicotinato)]ClO4 |
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Chemical name | (Nicotinato-O,O')(C-rac-5,5,7,12,12,14-hexamethyl-1,4,8,11- tetraazacyclotetradecane-N,N',N'',N''')nickel(II) perchlorate |
Formula | C22 H40 Cl N5 Ni O6 |
Calculated formula | C22 H40 Cl N5 Ni O6 |
SMILES | [Ni]1234([O]=C(O1)c1cnccc1)[NH]1CC[NH]2[C@H](CC([NH]3CC[NH]4[C@H](CC1(C)C)C)(C)C)C.Cl(=O)(=O)(=O)[O-].[Ni]1234([O]=C(O1)c1cnccc1)[NH]1CC[NH]2[C@@H](CC([NH]3CC[NH]4[C@@H](CC1(C)C)C)(C)C)C.Cl(=O)(=O)(=O)[O-] |
Title of publication | (<i>C</i>-<i>rac</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)(nicotinato-<i>O</i>,<i>O</i>')nickel(II) perchlorate |
Authors of publication | Basiuk, Elena V.; Basiuk, Vladimir A.; Hernández-Ortega, Simón; Martínez-García, Marcos; Saniger-Blesa, José-Manuel |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2001 |
Journal volume | 57 |
Journal issue | 5 |
Pages of publication | 553 - 555 |
a | 10.474 ± 0.002 Å |
b | 13.221 ± 0.002 Å |
c | 20.288 ± 0.003 Å |
α | 90° |
β | 91.33 ± 0.01° |
γ | 90° |
Cell volume | 2808.7 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.087 |
Residual factor for significantly intense reflections | 0.046 |
Weighted residual factors for all reflections included in the refinement | 0.1 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2011953.html
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