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Information card for entry 7211777
Preview
| Coordinates | 7211777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Ni7(OH)6(L1)6)(NO3)2 |
|---|---|
| Formula | C54 H66 N8 Ni7 O24 |
| Calculated formula | C54 H66 N8 Ni7 O24 |
| SMILES | C[N]1=Cc2cccc3c2[O]2[Ni]4561[OH]1[Ni]789%10[OH]%11[Ni]%12%13%14([N](C)=Cc%15cccc%16c%15[O]%13[Ni]%13%15([O]%17c%18c(C=[N]%13C)cccc%18[O](C)[Ni]%13%17([N](C)=Cc%17cccc(c%17[O]5%13)[O]6C)([OH]7%15)[OH]49)([OH]8%12)[O]%16C)[O]4[Ni]56%11([N](=Cc7cccc(c47)[O]%14C)C)[OH]%10[Ni]421([N](C)=Cc1cccc(c1[O]54)[O]6C)[O]3C.N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Planar [Ni7] discs as double-bowl, pseudo metallacalix[6]arene host cavities |
| Authors of publication | Meally, Seán T.; Karotsis, Georgios; Brechin, Euan K.; Papaefstathiou, Giannis S.; Dunne, Peter W.; McArdle, Patrick; Jones, Leigh F. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 59 |
| a | 13.806 ± 0.002 Å |
| b | 13.806 ± 0.002 Å |
| c | 23.27 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3841.2 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 165 |
| Hermann-Mauguin space group symbol | P -3 c 1 |
| Hall space group symbol | -P 3 2"c |
| Residual factor for all reflections | 0.1209 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.2446 |
| Weighted residual factors for all reflections included in the refinement | 0.2662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180448 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/17. |
7211777.cif |
| 92366 | 2014-01-12 | cif/ Adding structures of 7211777, 7211778, 7211779 via cif-deposit CGI script. |
7211777.cif |
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Users of the data should acknowledge the original authors of the
structural data.