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Information card for entry 4109721
Preview
| Coordinates | 4109721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C94 H98 Mn N10 O28 Rh2 |
|---|---|
| Calculated formula | C94 H98 Mn N10 O28 Rh2 |
| SMILES | O.C(=C\c1ccc(N(C)C)cc1)/c1cc[n+](cc1)C.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.C1(=O)C(=O)O[Rh]23(OC(=O)C(=O)O2)(OC(=O)C(=[O]3)O[Mn]OC2C(=O)O[Rh]34(OC(=O)C(=O)O3)(OC(=O)C(=O)O4)[O]=2)O1.N(C)(c1ccc(cc1)C=O)C.O.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.N(C)(C)c1ccc(cc1)C=O |
| Title of publication | Polyfunctional Inorganic-Organic Hybrid Materials: An Unusual Kind of NLO Active Layered Mixed Metal Oxalates with Tunable Magnetic Properties and Very Large Second Harmonic Generation |
| Authors of publication | Elena Cariati; Roberto Macchi; Dominique Roberto; Renato Ugo; Simona Galli; Nicola Casati; Piero Macchi; Angelo Sironi; Lapo Bogani; Andrea Caneschi; Dante Gatteschi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 9410 - 9420 |
| a | 38.937 ± 0.003 Å |
| b | 48 ± 0.004 Å |
| c | 9.5196 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 17792 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178843 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/97. |
4109721.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109721.cif |
| 58499 | 2012-05-29 | cif/ Adding structures of 4109721 via cif-deposit CGI script. |
4109721.cif |
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