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Information card for entry 2105949
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| Coordinates | 2105949.cif |
|---|---|
| Structure factors | 2105949.hkl |
| Original IUCr paper | HTML |
| Common name | 4 |
|---|---|
| Formula | C66 H96 Cd Cl2 Fe2 N6 O24 |
| Calculated formula | C66 H96 Cd Cl2 Fe2 N6 O24 |
| SMILES | [Cd]1([n]2ccc(cc2)C2=C(C)O[Fe]34(OC(=C(C(=[O]3)C)c3ccncc3)C)([O]=C2C)[O]=C(C)C(=C(O4)C)c2ccncc2)(Cl)(Cl)([n]2ccc(cc2)C2=C(C)O[Fe]34(OC(=C(C(=[O]3)C)c3ccncc3)C)([O]=C2C)[O]=C(C)C(=C(O4)C)c2cc[n](cc2)[Cd](Cl)(Cl)[n]2ccc(cc2)C2=C(C)O[Fe]34(OC(=C(C(=[O]3)C)c3ccncc3)C)([O]=C2C)[O]=C(C)C(=C(O4)C)c2cc[n]1cc2)[n]1ccc(cc1)C1=C(C)O[Fe]23(OC(=C(C(=[O]2)C)c2ccncc2)C)([O]=C1C)[O]=C(C)C(=C(O3)C)c1ccncc1.O.O.O.CO.OC.OC.O.O.O.CO.OC.OC.O.O.O.CO.OC.OC.O.O.O.CO.OC.OC |
| Title of publication | 3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials |
| Authors of publication | Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | 705 - 713 |
| a | 12.1351 ± 0.0013 Å |
| b | 13.2343 ± 0.0014 Å |
| c | 13.8728 ± 0.0015 Å |
| α | 91.809 ± 0.002° |
| β | 109.675 ± 0.002° |
| γ | 104.825 ± 0.002° |
| Cell volume | 2011 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0655 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181878 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105949.cif 2105949.hkl |
| 180917 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/59. |
2105949.cif 2105949.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2105949.cif 2105949.hkl |
| 121038 | 2014-08-01 | cif/ hkl/ Adding structures of 2105945, 2105946, 2105947, 2105948, 2105949, 2105950, 2105951, 2105952 via cif-deposit CGI script. |
2105949.cif 2105949.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.