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Information card for entry 4311213
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| Coordinates | 4311213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (NEt4)2[Ca{OCOC6H3(NHCO-t-Bu)2}4]-2(CH3CN)-Et2O |
|---|---|
| Formula | C92 H148 Ca N12 O17 |
| Calculated formula | C92 H148 Ca N12 O17 |
| 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 | 24.67 ± 0.04 Å |
| b | 18.26 ± 0.03 Å |
| c | 22.58 ± 0.03 Å |
| α | 90° |
| β | 104.58 ± 0.05° |
| γ | 90° |
| Cell volume | 9844 ± 3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1445 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71075 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. |
4311213.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311213.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311213.cif |
| 2708 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311213 via cif-deposit CGI script. |
4311213.cif |
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Users of the data should acknowledge the original authors of the
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