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Information card for entry 7211779
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7211779.html
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