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Information card for entry 4308422
Preview
| Coordinates | 4308422.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H45 Cl2 N6 Ni2 O10 |
|---|---|
| Calculated formula | C50 H45 Cl2 N6 Ni2 O10 |
| SMILES | [Ni]1234[O]5[Ni]671[N]1[C@@H]([C@H]([N]7=Cc7c5c(C=[N]4[C@@H]([C@H]([N]3=Cc3cc(cc(C=1)c3[O]26)C)c1ccccc1)c1ccccc1)cc(c7)C)c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC |
| Title of publication | Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type Macrocyclic Complexes |
| Authors of publication | Gao, Jian; Reibenspies, Joseph H.; Zingaro, Ralph A.; Woolley, F. Ross; Martell, Arthur E.; Clearfield, Abraham |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Journal issue | 2 |
| Pages of publication | 232 - 241 |
| a | 10.2115 ± 0.0004 Å |
| b | 10.2115 ± 0.0004 Å |
| c | 43.848 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4572.2 ± 0.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258736 (current) | 2020-11-05 | cif/4 Fixing wrong Z values and formulae |
4308422.cif |
| 210267 | 2018-09-01 | cif/4/30/ Updating bibliography in entries 4301029-4301036, 4308421-4308428. Marking entries 4301029-4301036 as duplicates of entries 4308421-4308428. |
4308422.cif |
| 179122 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/84. |
4308422.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4308422.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308422.cif |
| 32063 | 2012-01-26 | cif/4 Correction of volume and publication year for files coming from a couple of issues of Inorg. Chem. The mistake was made when fetching bibliography for these entries and detected just now. I have checked that all other Inorg. Chem. files are correct. |
4308422.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4308422.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4308422.cif |
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