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Information card for entry 4321874
Preview
| Coordinates | 4321874.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Gd2(34dtpabn) |
|---|---|
| Chemical name | diaqua- (2,12,19,29-tetraoxo-1,4,7,10,13,18,21,24,27,30-deca-aza-4,7,10,21,24,27- cyclotetratriacontanehexaacetato)-di-gadolinium(iii) heptahydrate di-iso-propanol |
| Formula | C42 H90 Gd2 N10 O27 |
| Calculated formula | C42 H90 Gd2 N10 O27 |
| SMILES | [Gd]1234567([O]=C8NCCCCNC9=[O][Gd]%10%11%12%13%14%15([O]=C(NCCCCNC(=[O]4)C[N]7(CC[N]6(CC[N]5(C8)CC(=O)O1)CC(=O)O2)CC(=O)O3)C[N]%13(CC[N]%14(CC[N]%15(C9)CC(=O)O%12)CC(=O)O%11)CC(=O)O%10)[OH2])[OH2].O.O.O.O.O.O.O.O=C(C)C.O=C(C)C |
| Title of publication | Binuclear Gd3+ Complex of a 34-Membered Macrocycle with Six Carboxymethyl Arms: X-ray Structures, Formation Constants, NMR, EPR, and 1H NMR Relaxivities |
| Authors of publication | Michiko B. Inoue; Hisila Santacruz; Motomichi Inoue; Quintus Fernando |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Journal issue | 7 |
| Pages of publication | 1596 - 1602 |
| a | 11.88 ± 0.001 Å |
| b | 15.036 ± 0.001 Å |
| c | 17.396 ± 0.001 Å |
| α | 94.986 ± 0.005° |
| β | 103.34 ± 0.005° |
| γ | 98.286 ± 0.005° |
| Cell volume | 2968.6 ± 0.4 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.045 |
| Goodness-of-fit parameter for significantly intense reflections | 1.29 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4321874.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4321874.cif |
| 120334 | 2014-07-14 | cif/4/32/ (antanas@echidna.ibt.lt) Adding '_atom_site_attached_hydrogens' tag for COD entry 4321874. |
4321874.cif |
| 79082 | 2013-04-04 | cod/ (antanas@lokys) Adding _atom_site_type_symbol label and values. |
4321874.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321874.cif |
| 19716 | 2011-05-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4321874 via cif-deposit CGI script. |
4321874.cif |
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