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Information card for entry 2231405
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| Coordinates | 2231405.cif |
|---|---|
| Structure factors | 2231405.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-but-2-enoato-bis[diaquabis(but-2-enoato)neodymium(III)] 2,6-diaminopurine disolvate |
|---|---|
| Formula | C34 H50 N12 Nd2 O16 |
| Calculated formula | C34 H50 N12 Nd2 O16 |
| SMILES | c1(nc(c2c(n1)[nH]cn2)N)N.C1(=[O][Nd]234(O1)([O]=C(/C=C/C)O3)([O]=C(/C=C/C)[O]4[Nd]134([O]=C(/C=C/C)O1)([O]=C(/C=C/C)O3)([O]=C(/C=C/C)[O]24)([OH2])[OH2])([OH2])[OH2])/C=C/C.c1(nc(c2c(n1)[nH]cn2)N)N |
| Title of publication | Di-μ-but-2-enoato-bis[diaquabis(but-2-enoato)neodymium(III)] 2,6-diaminopurine disolvate |
| Authors of publication | Atria, Ana María; Astete, Alan; Garland, Maria Teresa; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1191 - m1192 |
| a | 8.6441 ± 0.0002 Å |
| b | 11.1173 ± 0.0003 Å |
| c | 13.3944 ± 0.0003 Å |
| α | 101.23 ± 0.009° |
| β | 107.522 ± 0.011° |
| γ | 106.591 ± 0.01° |
| Cell volume | 1119.49 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0258 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0607 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/14. |
2231405.cif 2231405.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2231405.cif 2231405.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231405.cif 2231405.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231405.cif 2231405.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231405.cif 2231405.hkl |
| 27530 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231405 via cif-deposit CGI script. |
2231405.cif |
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Users of the data should acknowledge the original authors of the
structural data.