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Information card for entry 7211779
Preview
| Coordinates | 7211779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Ni7(OH)6(L2)6)(NO3)2.2MeCN |
|---|---|
| Formula | C58 H66 Br6 N10 Ni7 O24 |
| Calculated formula | C58 H66 Br6 N10 Ni7 O24 |
| SMILES | C[O]1c2cc(cc3C=[N]([Ni]4567[O]8[Ni]9%101([O]7c23)[N](C)=Cc1c2[O]%10[Ni]37%10([N](=Cc%11cc(Br)cc%12[O](C)[Ni]%13%14%15([N](=Cc%16cc(cc%17c%16[O]%15[Ni]%15%16%18([N](C)=Cc%19c%20[O]%16[Ni]%16%21([N](C)=Cc%22c([O]5%21)c([O]6C)cc(Br)c%22)([O]4[Ni]8([O]%15%16)([O]%13%18)([O]3%14)[O]97)[O](c%20cc(Br)c%19)C)[O]%17C)Br)C)[O]%10c%11%12)C)[O](c2cc(Br)c1)C)C)Br.N(=O)(=O)[O-].N#CC.N(=O)(=O)[O-].N#CC |
| 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 | 28.8575 ± 0.0014 Å |
| b | 11.1352 ± 0.0003 Å |
| c | 27.4079 ± 0.0013 Å |
| α | 90° |
| β | 109.603 ± 0.006° |
| γ | 90° |
| Cell volume | 8296.6 ± 0.7 Å3 |
| Cell temperature | 373 ± 2 K |
| Ambient diffraction temperature | 373 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.109 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.852 |
| 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. |
7211779.cif |
| 92366 | 2014-01-12 | cif/ Adding structures of 7211777, 7211778, 7211779 via cif-deposit CGI script. |
7211779.cif |
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Users of the data should acknowledge the original authors of the
structural data.