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Information card for entry 4311214
Preview
| Coordinates | 4311214.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [Tb{OCOC6H3(NHCO-t-Bu)2}3(H2O)3]-2(H2O)-THF |
|---|---|
| Formula | C55 H87 N6 O18 Tb |
| Calculated formula | C55 H77 N6 O18 Tb |
| Title of publication | Stabilization of Calcium- and Terbium-Carboxylate Bonds by NH...O Hydrogen Bonds in a Mononuclear Complex: A Functional Model of the Active Site of Calcium-Binding Proteins |
| Authors of publication | Akira Onoda; Yusuke Yamada; Yoshiki Nakayama; Kazuyuki Takahashi; Hiroshi Adachi; Taka-aki Okamura; Akira Nakamura; Hitoshi Yamamoto; Norikazu Ueyama; Drahomir Vyprachticky; Yoshi Okamoto |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 4447 - 4455 |
| a | 18.464 ± 0.002 Å |
| b | 13.6955 ± 0.0014 Å |
| c | 26.228 ± 0.004 Å |
| α | 90° |
| β | 109.301 ± 0.004° |
| γ | 90° |
| Cell volume | 6259.6 ± 1.3 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0989 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.148 |
| Weighted residual factors for all reflections included in the refinement | 0.158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179151 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/12. |
4311214.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311214.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311214.cif |
| 2709 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311214 via cif-deposit CGI script. |
4311214.cif |
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Users of the data should acknowledge the original authors of the
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