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Information card for entry 4511797
Preview
| Coordinates | 4511797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C126 H176 K4 N18 O52 Tb4 |
|---|---|
| Calculated formula | C126 H176 K4 N18 O52 Tb4 |
| SMILES | [Tb]123456([N]78CC[N]1=Cc1cccc9[O]([K]%10%11%12([O]4c19)([O]5c1c(C=[N]2CC7)cccc1[O]%10C)([O]6c1c(C=[N]3CC8)cccc1[O]%11C)[O]=N(=O)O%12)C)[OH2].[Tb]123456([N]78CC[N]1=Cc1cccc9[O]([K]%10%11([O]4c19)([O]5c1c(C=[N]2CC7)cccc1[O]%10C)([O]6c1c(C=[N]3CC8)cccc1[O]%11C)OC(=O)C(=O)O[K]12345[O]6[Tb]789%10%11([N](CC[N]7=Cc7cccc([O]1C)c67)(CC[N]8=Cc1cccc([O]3C)c1[O]2%10)CC[N]9=Cc1cccc([O]5C)c1[O]4%11)[OH2])C)[OH2].OC.O.O.O.O.O.OC.[Tb]123456([N]78CC[N]1=Cc1cccc9[O]([K]%10%11%12([O]4c19)([O]5c1c(C=[N]2CC7)cccc1[O]%10C)([O]6c1c(C=[N]3CC8)cccc1[O]%11C)[O]=N(O%12)=O)C)[OH2].OC.O.O.O.O.O.OC |
| Title of publication | Oxalato-Bridged Neutral Octanuclear Heterometallic Complexes [Ln4K4(L)4(μ-H2O)4(NO3)2(μ-Ox)] (Ln = Dy(III), Gd(III), Tb(III), Ho(III); LH3= N[CH2CH2N═CH-C6H3-2-OH-3-OMe]3; Ox = (C2O4)2–): Synthesis, Structure, Magnetic and Luminescent Properties |
| Authors of publication | Bag, Prasenjit; Chakraborty, Amit; Rouzières, Mathieu; Clérac, Rodolphe; Butcher, Raymond J.; Chandrasekhar, Vadapalli |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4583 |
| a | 15.797 ± 0.003 Å |
| b | 29.291 ± 0.006 Å |
| c | 16.648 ± 0.004 Å |
| α | 90° |
| β | 108.484 ± 0.004° |
| γ | 90° |
| Cell volume | 7306 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0839 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1569 |
| Weighted residual factors for all reflections included in the refinement | 0.176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511797.cif |
| 179664 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17. |
4511797.cif |
| 122873 | 2014-09-06 | cif/ Updating files of 4511795, 4511796, 4511797, 4511798 Original log message: Adding full bibliography for 4511795--4511798.cif. |
4511797.cif |
| 122350 | 2014-08-22 | cif/ Adding structures of 4511795, 4511796, 4511797, 4511798 via cif-deposit CGI script. |
4511797.cif |
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