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Information card for entry 7223507
Preview
| Coordinates | 7223507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C82 H92 N4 Ni4 O22 |
|---|---|
| Calculated formula | C78.5 H78 N4 Ni4 O18.5 |
| SMILES | c1ccc2c(cc3c(c2)[N]2[Ni]45(Oc6c(C=2)cccc6OC)([O]26c7c(cc8ccccc8c7)[N]7=Cc8cccc(c8O[Ni]827([OH]C)[O]27c9c(cc%10c(cccc%10)c9)[N]9[Ni]62(Oc2c(cccc2C=9)OC)([OH]C)[O]35[Ni]237([N](=Cc5cccc(c5O2)OC)c2cc5ccccc5cc2[O]483)[OH]C)OC)[OH]C)c1.CO.CO.CO |
| Title of publication | Isoskeletal Schiff base polynuclear coordination clusters: synthetic and theoretical aspects |
| Authors of publication | Griffiths, Kieran; Dokorou, Vassiliki N.; Spencer, John; Abdul-Sada, Alaa; Vargas, Alfredo; Kostakis, George E. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 5 |
| Pages of publication | 704 |
| a | 18.0377 ± 0.0013 Å |
| b | 18.3422 ± 0.0013 Å |
| c | 29.9 ± 0.002 Å |
| α | 71.347 ± 0.002° |
| β | 71.67 ± 0.002° |
| γ | 67.774 ± 0.002° |
| Cell volume | 8462.6 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0845 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.175 |
| Weighted residual factors for all reflections included in the refinement | 0.1896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192220 (current) | 2017-02-17 | cif/7 Fixing Z values and formulae |
7223507.cif |
| 175972 | 2016-02-05 | cif/ Updating files of 7223506, 7223507, 7223508, 7223509, 7223510, 7223511, 7223512, 7223513, 7223514, 7223515, 7223516, 7223517, 7223518, 7223519, 7223520, 7223521, 7223522, 7223523, 7223524, 7223525 Original log message: Adding full bibliography for 7223506--7223525.cif. |
7223507.cif |
| 171586 | 2015-12-18 | cif/ Adding structures of 7223506, 7223507, 7223508, 7223509, 7223510, 7223511, 7223512, 7223513, 7223514 via cif-deposit CGI script. |
7223507.cif |
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Users of the data should acknowledge the original authors of the
structural data.